Gaussian 16 GINC-FRESNEDILLAS LAMSABHI Optimization 7H2O-solo/ CONF8 water 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 scrf=(smd,Solvent=Water) 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:-1.9122,.8077,.8177;-1.4532,1.0788,-.0177;-2.7034,1.3523,.8793;2.2458,-.3671,-.3609;.2478,.9534,2.4941;.3709,.0421,2.778;-.2124,-1.3439,-1.8659;.692,-1.3944,-1.496;-.5922,.9407,1.9899;-.7977,-1.6181,-1.1331;2.3595,-1.2397,-.7916;2.8905,-1.0539,-1.5719;1.8547,1.2121,.3325;1.3338,1.1313,1.166;2.5726,1.8232,.5235;-1.9426,-1.9071,.2784;-2.778,-2.1128,-.152;-2.0253,-.9655,.526;-.4622,1.346,-1.372;.3746,1.4908,-.8995;-.3998,.4067,-1.6588; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071471/Gau-9527.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071471/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CONF8 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 7H2O-solo/ CONF8 water 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 R22 1 1 1 1 2 4 4 5 5 5 7 7 7 8 10 11 13 13 16 16 19 19 2 3 9 18 19 11 13 6 9 14 8 10 21 11 16 12 14 15 17 18 20 21 0.991 0.9624 1.7703 1.8006 1.6993 0.9797 1.7684 0.9624 0.9798 1.7249 0.9784 0.9771 1.7727 1.8167 1.8403 0.962 0.9862 0.9619 0.962 0.9771 0.9717 0.9841 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 9 6 6 9 8 8 10 4 4 8 4 4 14 10 10 17 2 2 20 1 1 1 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 3 9 18 9 18 18 9 14 14 10 21 21 8 12 12 14 15 15 17 18 18 20 21 21 106.2564 101.0827 99.3145 121.8755 121.0638 103.1821 104.4293 104.1379 98.3272 104.8194 95.9987 97.2479 98.0371 104.393 102.0408 112.0253 118.6953 106.1598 103.3351 95.4856 104.2401 97.9401 96.844 103.2595 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 1 11 7 1 7 5 1 7 1 11 7 1 7 5 1 7 2 4 8 9 10 14 18 21 2 4 8 9 10 14 18 21 19 13 11 5 16 13 16 19 19 13 11 5 16 13 16 19 10 10 5 4 2 2 4 4 10 10 5 4 2 2 4 4 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 173.2903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.7605 175.3857 168.8102 172.7828 172.7656 170.5522 172.9495 187.542 182.2928 186.5833 179.5905 179.0908 181.2788 183.3432 187.9893 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 2 2 3 3 18 18 2 2 3 3 9 9 3 3 9 9 18 18 6 6 9 9 10 10 21 21 8 8 21 21 8 8 10 10 8 8 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 5 5 5 5 5 5 16 16 16 16 16 16 19 19 19 19 19 19 13 13 13 13 11 11 11 11 16 16 16 16 19 19 19 19 13 13 13 13 6 14 6 14 6 14 10 17 10 17 10 17 20 21 20 21 20 21 4 15 4 15 4 12 4 12 17 18 17 18 2 20 2 20 14 15 14 15 -115.6316 -10.6516 127.9902 -127.0299 -14.3867 90.5932 10.7712 -93.0357 125.1877 21.3809 -92.0263 164.1668 127.1157 -129.0418 -1.7318 102.1107 -105.8088 -1.9663 20.1889 -113.4207 -86.3347 140.0557 -79.4364 174.5972 18.3595 -87.6068 -163.4894 91.0737 99.5661 -5.8708 -103.1566 -4.7263 2.0921 100.5224 78.2659 -155.8536 -178.1719 -52.2914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 364 245 389.0163222295 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= 2.72D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 40 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00097 0.00240 0.00343 0.00379 0.00441 0.00476 0.00538 0.00756 0.00776 0.00898 0.01342 0.01380 0.01816 0.01937 0.02470 0.02614 0.02780 0.03688 0.04090 0.04336 0.04841 0.04884 0.05414 0.05655 0.05794 0.05989 0.06048 0.06264 0.06400 0.06564 0.06897 0.07042 0.07279 0.07503 0.08016 0.08580 0.08830 0.10306 0.11249 0.11934 0.12761 0.25946 0.46839 0.48143 0.48614 0.49960 0.50017 0.50713 0.51770 0.53644 0.54064 0.54970 0.54995 0.55147 0.55509 0.64592 -3.61788242e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 1.86898 1.82397 3.39544 3.41892 3.32603 1.85530 3.39417 1.82408 1.85621 3.33141 1.85283 1.85134 3.47140 3.45671 3.48247 1.82375 1.86416 1.82342 1.82351 1.85393 1.84757 1.85620 1.85699 1.74671 1.74388 2.09701 2.10471 1.84553 1.83488 1.92090 1.73014 1.83233 1.62648 1.69086 1.76524 1.83396 1.92217 1.94520 2.10289 1.85842 1.93824 1.71330 1.83704 1.70730 1.69517 1.80866 2.99393 3.00234 3.03637 2.97732 3.00534 2.96921 2.92365 3.00591 3.29701 3.12405 3.24150 3.06571 3.14875 3.17844 3.16367 3.28382 -2.16502 -0.21150 2.12516 -2.20451 -0.38045 1.57307 0.18349 -1.79625 2.19645 0.21672 -1.59839 2.70506 2.21909 -2.24646 0.01004 1.82768 -1.84728 -0.02965 0.45848 -1.92754 -1.43516 2.46201 -1.45478 2.91404 0.23065 -1.68371 -2.79701 1.58522 1.84940 -0.05154 -1.80654 -0.09033 0.02781 1.74402 1.45211 -2.61561 -2.84383 -0.62836 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -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 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00015 -0.00021 -0.00004 0.00000 0.00016 0.00001 0.00001 -0.00019 0.00001 0.00002 -0.00018 -0.00004 -0.00018 0.00001 0.00003 -0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00008 -0.00003 -0.00004 0.00004 0.00004 0.00002 -0.00005 0.00007 -0.00005 -0.00006 0.00003 0.00017 -0.00007 -0.00004 0.00020 0.00007 -0.00008 0.00002 -0.00012 -0.00026 0.00004 0.00015 0.00008 0.00002 -0.00001 -0.00016 -0.00004 -0.00001 -0.00001 0.00012 0.00011 0.00006 0.00017 0.00005 -0.00024 0.00012 0.00026 -0.00011 -0.00033 0.00020 -0.00039 -0.00034 -0.00032 -0.00027 -0.00043 -0.00038 -0.00030 -0.00016 -0.00032 -0.00019 -0.00028 -0.00015 0.00014 0.00018 0.00016 0.00020 0.00016 0.00020 -0.00002 0.00003 0.00002 0.00008 -0.00022 -0.00023 -0.00001 -0.00002 0.00043 0.00052 0.00036 0.00045 -0.00015 -0.00000 -0.00020 -0.00005 0.00008 0.00015 0.00023 0.00030 -0.00001 -0.00000 -0.00007 0.00003 -0.00002 0.00000 -0.00018 -0.00001 -0.00000 0.00010 -0.00001 -0.00001 -0.00006 0.00011 0.00031 -0.00001 -0.00002 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00002 -0.00015 0.00019 0.00005 -0.00016 0.00007 0.00002 0.00007 0.00018 -0.00000 0.00004 0.00005 -0.00000 0.00005 -0.00019 0.00016 -0.00019 0.00001 -0.00052 -0.00005 -0.00003 -0.00002 -0.00019 -0.00003 0.00005 0.00001 -0.00005 -0.00001 -0.00001 -0.00014 -0.00002 0.00002 -0.00016 -0.00008 0.00005 -0.00015 -0.00009 0.00006 0.00020 -0.00014 -0.00027 -0.00013 -0.00017 -0.00003 -0.00012 0.00003 -0.00005 0.00061 -0.00001 0.00066 0.00005 0.00071 0.00016 0.00011 0.00016 0.00011 0.00007 0.00002 0.00038 0.00045 0.00028 0.00036 -0.00015 -0.00014 -0.00010 -0.00009 -0.00025 -0.00006 -0.00030 -0.00011 0.00002 -0.00002 0.00002 -0.00002 -0.00001 -0.00004 -0.00019 -0.00022 0.00001 0.00001 0.00007 -0.00018 -0.00007 0.00000 -0.00003 0.00001 0.00001 -0.00009 -0.00000 0.00001 -0.00024 0.00007 0.00013 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00006 -0.00018 0.00015 0.00009 -0.00011 0.00009 -0.00004 0.00015 0.00012 -0.00006 0.00007 0.00022 -0.00008 0.00001 0.00001 0.00023 -0.00027 0.00002 -0.00064 -0.00031 0.00000 0.00013 -0.00012 -0.00000 0.00003 -0.00014 -0.00009 -0.00002 -0.00002 -0.00003 0.00009 0.00007 0.00001 -0.00002 -0.00019 -0.00002 0.00018 -0.00005 -0.00013 0.00007 -0.00066 -0.00047 -0.00049 -0.00029 -0.00055 -0.00035 -0.00035 0.00045 -0.00033 0.00047 -0.00024 0.00056 0.00030 0.00029 0.00032 0.00031 0.00023 0.00022 0.00036 0.00048 0.00031 0.00043 -0.00037 -0.00036 -0.00011 -0.00011 0.00018 0.00046 0.00006 0.00034 -0.00013 -0.00002 -0.00018 -0.00007 0.00007 0.00011 0.00003 0.00008 1.86899 1.82398 3.39552 3.41874 3.32596 1.85530 3.39414 1.82409 1.85622 3.33132 1.85283 1.85135 3.47116 3.45679 3.48260 1.82375 1.86417 1.82341 1.82351 1.85395 1.84757 1.85620 1.85693 1.74653 1.74403 2.09710 2.10460 1.84562 1.83484 1.92105 1.73027 1.83227 1.62655 1.69108 1.76516 1.83396 1.92218 1.94542 2.10261 1.85844 1.93760 1.71299 1.83704 1.70744 1.69505 1.80865 2.99396 3.00220 3.03628 2.97730 3.00533 2.96919 2.92375 3.00599 3.29701 3.12402 3.24131 3.06569 3.14892 3.17838 3.16355 3.28389 -2.16568 -0.21196 2.12467 -2.20480 -0.38099 1.57272 0.18313 -1.79580 2.19612 0.21719 -1.59862 2.70563 2.21938 -2.24617 0.01036 1.82799 -1.84706 -0.02942 0.45883 -1.92706 -1.43485 2.46244 -1.45515 2.91368 0.23055 -1.68381 -2.79683 1.58569 1.84946 -0.05120 -1.80667 -0.09035 0.02763 1.74395 1.45218 -2.61550 -2.84380 -0.62828 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000004 0.001183 0.000326 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.561903e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 4 4 5 5 5 7 7 7 8 10 11 13 13 16 16 19 19 2 3 9 18 19 11 13 6 9 14 8 10 21 11 16 12 14 15 17 18 20 21 0.989 0.9652 1.7968 1.8092 1.7601 0.9818 1.7961 0.9653 0.9823 1.7629 0.9805 0.9797 1.837 1.8292 1.8428 0.9651 0.9865 0.9649 0.965 0.9811 0.9777 0.9823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 9 6 6 9 8 8 10 4 4 8 4 4 14 10 10 17 2 2 20 1 1 1 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 3 9 18 9 18 18 9 14 14 10 21 21 8 12 12 14 15 15 17 18 18 20 21 21 106.3978 100.0789 99.9169 120.1497 120.5909 105.741 105.131 110.0595 99.13 104.9849 93.1906 96.8791 101.1406 105.0779 110.1325 111.4516 120.4865 106.4795 111.0529 98.1647 105.2545 97.8213 97.126 103.6285 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 1 11 7 1 7 5 1 7 1 11 7 1 7 5 1 2 4 8 9 10 14 18 21 2 4 8 9 10 14 18 19 13 11 5 16 13 16 19 19 13 11 5 16 13 16 10 10 5 4 2 2 4 4 10 10 5 4 2 2 4 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 171.5395 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 172.0214 173.9712 170.5879 172.1936 170.1234 167.5129 172.2262 188.9045 178.9948 185.7242 175.6523 180.4099 182.111 181.2652 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 2 2 3 3 18 18 2 2 3 3 9 9 3 3 9 9 18 18 6 6 9 9 10 10 21 21 8 8 21 21 8 8 10 10 8 8 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 5 5 5 5 5 5 16 16 16 16 16 16 19 19 19 19 19 19 13 13 13 13 11 11 11 11 16 16 16 16 19 19 19 19 13 13 13 6 14 6 14 6 14 10 17 10 17 10 17 20 21 20 21 20 21 4 15 4 15 4 12 4 12 17 18 17 18 2 20 2 20 14 15 14 -124.0463 -12.1179 121.7626 -126.309 -21.7981 90.1302 10.513 -102.9174 125.8473 12.4169 -91.581 154.9886 127.1443 -128.7127 0.5751 104.7181 -105.8416 -1.6986 26.2687 -110.4399 -82.2287 141.0627 -83.3529 166.9622 13.2155 -96.4694 -160.2571 90.8267 105.963 -2.9532 -103.507 -5.1756 1.5934 99.9248 83.1995 -149.8633 -162.9396 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0181589695 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:-1.9122,.8077,.8177;-1.4532,1.0788,-.0177;-2.7034,1.3523,.8793;2.2458,-.3671,-.3609;.2478,.9534,2.4941;.3709,.0421,2.778;-.2124,-1.3439,-1.8658;.692,-1.3944,-1.496;-.5922,.9407,1.9899;-.7977,-1.6181,-1.1331;2.3595,-1.2397,-.7916;2.8905,-1.0539,-1.5719;1.8547,1.212,.3325;1.3338,1.1313,1.166;2.5726,1.8231,.5235;-1.9426,-1.9071,.2784;-2.778,-2.1128,-.152;-2.0252,-.9655,.526;-.4621,1.346,-1.372;.3746,1.4908,-.8995;-.3998,.4067,-1.6588; 0.000000 0.991034 0.000000 0.962447 1.562840 0.000000 4.478713 3.986398 5.384184 0.000000 2.738143 3.036217 3.387698 3.726497 0.000000 3.105090 3.495445 3.843562 3.679022 0.962378 0.000000 3.836751 3.290126 4.583753 3.043356 4.949635 4.881241 0.000000 4.121266 3.592235 4.971467 2.181303 4.650851 4.520336 0.978440 0.000000 1.770350 2.188789 2.420740 3.910321 0.979825 1.534983 4.497807 4.387823 0.000000 3.306383 2.991131 4.062558 3.380020 4.567506 4.406605 0.977127 1.549577 4.042548 0.000000 5.002952 4.528922 5.928187 0.979737 4.479370 4.282443 2.789170 1.816724 4.604671 3.198099 0.000000 5.678229 5.082503 6.564311 1.534221 5.248376 5.144994 3.130273 2.225990 5.365965 3.756881 0.961977 0.000000 3.819577 3.329105 4.592988 1.768448 2.705930 3.090521 3.954571 3.389491 2.967853 4.146452 2.743981 3.135885 0.000000 3.280708 3.028455 4.053449 2.325543 1.724858 2.170765 4.208265 3.725185 2.103501 4.169918 3.241241 3.833281 0.986220 0.000000 4.607745 4.129647 5.308901 2.384573 3.169296 3.619711 4.847225 4.238807 3.597875 5.093666 3.340082 3.573393 0.961895 1.557536 0.000000 2.767991 3.040169 3.400479 4.508116 4.229577 3.924183 2.812245 3.217564 3.586401 1.840255 4.483104 5.245059 4.914433 4.555696 5.861867 0.000000 3.196748 3.458230 3.616065 5.322568 5.055563 4.810784 3.179744 3.789919 4.323067 2.264645 5.250229 5.938798 5.722887 5.400754 6.676565 0.961999 0.000000 1.800572 2.191311 2.440645 4.403016 3.566851 3.439226 3.024970 3.414068 2.798225 2.164492 4.586608 5.345417 4.453464 4.011163 5.377397 0.977091 1.530549 0.000000 2.680916 1.699304 3.176737 3.360111 3.950325 4.429046 2.746290 2.976142 3.388684 2.992587 3.870990 4.127943 2.879412 3.116553 3.609730 3.936764 4.337606 3.374664 0.000000 2.940246 2.070776 3.557733 2.691401 3.438292 3.952584 3.051888 2.963266 3.096097 3.330766 3.377475 3.641088 1.945861 2.305591 2.639462 4.278124 4.845956 3.718110 0.971738 0.000000 2.929454 2.062708 3.555722 3.046761 4.238566 4.517996 1.772732 2.112453 3.692586 2.129420 3.328111 3.600958 3.113959 3.392649 3.950194 3.389198 3.778113 3.049295 0.984148 1.533464 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:2.0358,.7575,.486;1.3414,.4498,1.1225;2.794,1.0169,1.0191;-2.2503,-.0469,-.5342;.4704,2.4604,-.9793;.4628,2.0586,-1.8538;-.3263,-2.259,.2822;-1.0776,-1.8549,-.197;1.122,1.9317,-.4733;.4582,-2.0504,-.2617;-2.4629,-.9243,-.9147;-3.2073,-1.2376,-.3921;-1.7143,1.4438,.2519;-.9666,1.8684,-.2312;-2.3592,2.1394,.4117;1.9793,-1.488,-1.1315;2.6538,-2.0964,-.8149;2.1058,-.6853,-.5889;-.0153,-.1181,1.9738;-.6769,.4783,1.5853;-.1343,-.9507,1.4628; 1.1677143 1.1103187 0.8049787 -19.12874 -19.12669 -19.12561 -19.12310 -19.12163 -19.11571 -19.11052 -1.03068 -1.02080 -1.01701 -1.01026 -1.00584 -1.00285 -0.98955 -0.54567 -0.53988 -0.53272 -0.52922 -0.52665 -0.52291 -0.52108 -0.43911 -0.41983 -0.41561 -0.40448 -0.39333 -0.38969 -0.37296 -0.32915 -0.32883 -0.32566 -0.32319 -0.31972 -0.31936 -0.31146 0.00750 0.04390 0.05246 0.06552 0.07907 0.09053 0.10994 0.11483 0.11553 0.12411 0.14658 0.15038 0.15204 0.16144 0.16853 0.17020 0.18095 0.19349 0.19767 0.20534 0.20831 0.22035 0.22769 0.23141 0.24169 0.24497 0.25517 0.26992 0.27199 0.27708 0.28106 0.28826 0.29138 0.29842 0.30664 0.35877 0.37940 0.40471 0.41239 0.45241 0.46376 0.49322 0.50730 0.51271 0.52529 0.53880 0.54227 0.56431 0.58715 0.59232 0.59837 0.62420 0.62526 0.63315 0.64986 0.68311 0.92619 0.95366 0.95657 0.96277 0.97064 0.98502 0.98854 0.99825 1.00368 1.02991 1.04681 1.05233 1.05925 1.06825 1.08044 1.08780 1.10467 1.11024 1.12607 1.13247 1.13951 1.19100 1.22535 1.24628 1.26697 1.28804 1.29264 1.30471 1.32181 1.33336 1.35044 1.36156 1.37822 1.40504 1.41727 1.43216 1.43916 1.44591 1.46890 1.49752 1.51794 1.54273 1.56747 1.58827 1.59675 1.61344 1.63617 1.64533 1.68976 1.70456 1.72213 1.75507 1.77556 1.79403 1.82389 1.84212 2.01904 2.03175 2.03526 2.04888 2.06263 2.21519 2.26488 2.29230 2.30151 2.34871 2.36286 2.39244 2.40719 2.46981 2.54083 2.57671 2.60581 2.62912 2.64323 2.69232 2.70612 2.72455 2.74854 2.77143 2.78136 2.79883 2.82334 2.83350 3.07129 3.07506 3.09104 3.09709 3.10588 3.11257 3.12572 3.13625 3.14298 3.14618 3.16372 3.18722 3.19907 3.21441 3.28146 3.30758 3.31824 3.33447 3.34207 3.35419 3.38982 3.67641 3.69345 3.71491 3.72129 3.73571 3.74277 3.77607 3.89719 3.90205 3.91419 3.92630 3.93845 3.95815 3.96439 5.00316 5.01434 5.02297 5.02328 5.03150 5.04757 5.06548 5.35642 5.39285 5.39960 5.42446 5.46937 5.47198 5.49162 5.64589 5.66300 5.66540 5.67089 5.69417 5.72235 5.75805 49.87734 49.89495 49.90347 49.91917 49.92396 49.93834 49.98087 1-A. 0.9576 3.5264 0.6060 3.7041 -25.7748 -55.4728 -58.0780 -6.9151 0.4546 0.6678 20.6671 -9.0309 -11.6361 -6.9151 0.4546 0.6678 4.1420 5.9599 -18.0090 -3.0298 -0.2858 29.6144 7.7115 20.1001 5.2825 3.5963 -507.6957 -876.6793 -406.3113 -18.8095 0.3953 -92.1443 50.0941 3.4781 -25.0400 -154.9603 -208.9536 -183.9861 11.9685 -0.8922 4.7259 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:-1.9238,.7782,.8419;-1.4673,1.0867,.0205;-2.7065,1.3337,.9436;2.2357,-.338,-.3915;.2708,.981,2.5178;.4061,.1162,2.9246;-.2373,-1.3679,-1.9542;.662,-1.4097,-1.5657;-.5711,.9005,2.0183;-.8385,-1.6436,-1.2315;2.3032,-1.2387,-.7762;2.9908,-1.173,-1.4502;1.8632,1.2739,.308;1.3801,1.1927,1.1642;2.5657,1.92,.4502;-1.9737,-1.9196,.1937;-2.845,-2.205,-.1073;-2.0879,-.9835,.4642;-.4098,1.3696,-1.3576;.4288,1.4659,-.8643;-.3822,.443,-1.6824; 0.000000 0.989020 0.000000 0.965205 1.564852 0.000000 4.479771 3.988922 5.385388 0.000000 2.768744 3.044407 3.386217 3.750311 0.000000 3.194394 3.589559 3.885178 3.814511 0.965264 0.000000 3.907476 3.381962 4.668368 3.101387 5.076902 5.140008 0.000000 4.155624 3.644375 5.016917 2.236943 4.748004 4.749390 0.980476 0.000000 1.796790 2.197409 2.429443 3.901160 0.982267 1.546469 4.586710 4.438709 0.000000 3.367735 3.068734 4.133394 3.443985 4.709188 4.681785 0.979688 1.554945 4.135792 0.000000 4.955118 4.500943 5.888292 0.981782 4.461903 4.373903 2.803255 1.829215 4.543891 3.200210 0.000000 5.763120 5.209926 6.668794 1.545396 5.271001 5.242322 3.272967 2.343644 5.386723 3.864287 0.965089 0.000000 3.856463 3.348137 4.614106 1.796116 2.739581 3.211026 4.063097 3.486395 2.998455 4.263905 2.771659 3.217074 0.000000 3.345364 3.070320 4.094974 2.344167 1.762907 2.281864 4.347103 3.839306 2.149936 4.325057 3.244837 3.876300 0.986471 0.000000 4.648886 4.140480 5.327527 2.432201 3.228519 3.747063 4.944478 4.332917 3.652073 5.207229 3.398565 3.654930 0.964910 1.563396 0.000000 2.775034 3.053557 3.418155 4.534673 4.342010 4.155217 2.816581 3.209728 3.639978 1.842842 4.438024 5.282615 4.993370 4.677252 5.950981 0.000000 3.263322 3.570672 3.694158 5.420319 5.172068 5.014979 3.303297 3.880467 4.396923 2.367453 5.280567 6.076532 5.868777 5.568916 6.826520 0.964962 0.000000 1.809216 2.206298 2.445864 4.454538 3.693306 3.671954 3.069435 3.444421 2.874982 2.207277 4.570075 5.430855 4.553265 4.153741 5.485125 0.981059 1.546541 0.000000 2.734958 1.760058 3.251464 3.293648 3.953922 4.535933 2.807145 2.986053 3.412166 3.046186 3.808119 4.247036 2.819575 3.097530 3.524812 3.958776 4.502430 3.416548 0.000000 2.986452 2.126508 3.621639 2.596654 3.420394 4.022260 3.108449 2.969072 3.103048 3.377877 3.291836 3.724355 1.862440 2.257096 2.549535 4.284118 4.976632 3.754864 0.977694 0.000000 2.976687 2.119330 3.618225 3.021550 4.284552 4.685354 1.836987 2.129871 3.733575 2.182984 3.295536 3.747303 3.113455 3.430827 3.926687 3.410965 3.944397 3.090686 0.982256 1.540544 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:1.7924,1.2441,.4782;1.1825,.8035,1.1201;2.447,1.7182,1.0058;-2.1593,-.6019,-.5439;-.1692,2.5471,-.9778;-.0676,2.2849,-1.9012;.2606,-2.3464,.3041;-.5541,-2.1195,-.192;.6018,2.154,-.5132;.9917,-1.9526,-.2157;-2.083,-1.4835,-.9691;-2.8475,-1.9811,-.6542;-2.0504,.9953,.2705;-1.4582,1.6117,-.2219;-2.8498,1.4931,.4807;2.3282,-1.0039,-1.0582;3.1955,-1.3791,-.8632;2.2755,-.1835,-.5227;-.0742,-.1017,1.9562;-.8461,.2972,1.5079;.0537,-.953,1.4832; 1.1319447 1.1142805 0.7861001 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= 3.04D-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 3.76753589e-01 1.38740885e+00 2.38431378e-01 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 0.000523894 -0.001440277 0.001071731 0.000044581 0.000974280 -0.000531696 -0.002357325 0.001259869 0.000724893 -0.000389298 0.002970018 0.001595755 0.001632431 0.002064892 0.001321611 0.000544681 -0.002873740 0.001969565 -0.000961475 -0.000228101 -0.002759083 0.002283829 -0.000281573 0.000662779 -0.002751126 -0.000187911 -0.001611331 -0.001504527 -0.001253523 0.001711049 -0.001285739 -0.003066497 0.000691220 0.002623164 -0.000141825 -0.002768033 -0.001601543 -0.000731052 -0.002911110 -0.000449082 0.000479147 0.001247335 0.002429285 0.001914474 0.000338718 0.002212456 -0.002212558 -0.000144650 -0.003022471 -0.001974622 -0.001298661 -0.000110572 0.003937927 0.001527326 -0.001302510 0.001497828 -0.001811065 0.003494697 0.000444212 0.001983355 -0.000053351 -0.001150968 -0.001009709 0.003937927 0.001754592 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.361031589871 -535.361032140298 -0.000000550428 -535.361032131367 0.000000008931 -535.361032152419 -0.000000021051 -535.361032152494 -0.000000000076 -535.361032152488 0.000000000006 -535.361032152 6 5.335118598733e+02 -2.037580672047e+03 5.829217426103e+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) PT9090S Mon Apr 24 18:25:17 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 -0.770229 0.420175 0.339565 0.422556 -0.701044 0.303701 -0.816534 0.405274 0.405581 0.412046 -0.730179 0.309552 -0.791083 0.442001 0.344115 -0.739872 0.314079 0.419172 -0.734585 0.355774 0.389936 -0.00000 -19.13115 -19.12968 -19.12589 -19.12326 -19.12266 -19.11445 -19.10986 -1.02885 -1.02025 -1.01444 -1.00771 -1.00590 -1.00121 -0.98840 -0.54618 -0.54138 -0.53264 -0.52924 -0.52660 -0.52068 -0.52023 -0.43742 -0.41764 -0.41604 -0.40292 -0.39086 -0.38679 -0.37155 -0.33041 -0.33021 -0.32586 -0.32311 -0.31993 -0.31858 -0.31066 0.00720 0.04309 0.05107 0.06651 0.07797 0.08870 0.11002 0.11446 0.11547 0.12224 0.14562 0.15030 0.15131 0.15872 0.16453 0.16915 0.17789 0.18902 0.19822 0.20730 0.21142 0.21931 0.22583 0.23522 0.24005 0.24487 0.25208 0.26798 0.26907 0.27388 0.27837 0.27887 0.29255 0.29569 0.31736 0.33668 0.36359 0.38479 0.39718 0.44978 0.46343 0.48877 0.51109 0.51226 0.52093 0.53578 0.54500 0.56288 0.57975 0.58955 0.60191 0.61882 0.62315 0.62676 0.64360 0.67648 0.93092 0.95363 0.95644 0.97280 0.97785 0.98260 0.99224 1.00072 1.00429 1.03565 1.03923 1.04735 1.05915 1.06598 1.07545 1.08509 1.09813 1.09964 1.12562 1.12807 1.13755 1.18846 1.23965 1.24956 1.25918 1.28045 1.28846 1.29805 1.31356 1.33143 1.34431 1.35938 1.36499 1.38978 1.41535 1.41638 1.43245 1.43751 1.45446 1.48257 1.50533 1.54421 1.55804 1.57868 1.59051 1.60629 1.63249 1.64126 1.68517 1.70502 1.71441 1.74792 1.77478 1.79032 1.82090 1.83643 2.01611 2.03024 2.03078 2.04073 2.05367 2.21629 2.25575 2.28219 2.29598 2.34104 2.34872 2.36645 2.37950 2.44294 2.54230 2.56444 2.57495 2.58619 2.60206 2.67961 2.70005 2.71297 2.71995 2.75528 2.76633 2.77404 2.79680 2.82591 3.06927 3.07044 3.08734 3.09261 3.10196 3.10841 3.11992 3.13294 3.13885 3.14022 3.15894 3.18137 3.19372 3.20480 3.27877 3.30450 3.31470 3.32314 3.33571 3.34720 3.38643 3.67976 3.70057 3.70687 3.70886 3.72339 3.73125 3.77758 3.89139 3.89912 3.90718 3.91689 3.93687 3.94250 3.94955 4.98924 5.00645 5.00847 5.01969 5.03522 5.04707 5.06507 5.33813 5.37794 5.39281 5.41413 5.44977 5.46378 5.48764 5.63921 5.65085 5.65497 5.65921 5.68352 5.72967 5.74038 49.86952 49.88780 49.89468 49.91359 49.91758 49.92504 49.96605 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 -0.745622 0.406812 0.338278 0.415679 -0.715371 0.311550 -0.808949 0.403581 0.406206 0.409019 -0.736763 0.317784 -0.774626 0.430443 0.348046 -0.740849 0.320393 0.409892 -0.758624 0.377410 0.385709 0.00000 -4.96925868e-02 1.62326244e+00 -8.74315608e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1263 4.1259 -0.2222 4.1338 -20.5597 -56.6026 -57.1123 2.0750 1.0166 1.3149 24.1985 -11.8444 -12.3541 2.0750 1.0166 1.3149 0.4180 9.2511 -20.7509 -5.4446 -0.7069 18.5663 4.1372 22.6199 2.1497 5.8618 -430.8611 -950.4681 -399.2351 -17.5370 -6.0317 38.5928 46.5274 9.6295 -28.7389 -146.3173 -199.5928 -176.8392 30.1745 -0.5021 2.3459 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3610322 6.447E-9 7.444E-6 16.8709922,-7.5457029,-9.3252893,3.8960376,-4.1396451,-0.3464355 C01 [X(H14O7)] -0.0028368 1.0055923 1.2782295 -0.000005913 0.000001461 -0.000004070 0.000014215 0.000003318 0.000001612 0.000000232 -0.000001519 -0.000003791 0.000000337 -0.000002250 0.000003956 -0.000010567 -0.000004437 0.000010183 -0.000004415 -0.000001705 0.000000971 0.000005670 0.000013712 -0.000006841 -0.000006849 -0.000006558 0.000000791 0.000002034 -0.000003281 -0.000001867 -0.000002824 -0.000000402 -0.000009253 0.000005212 0.000004954 -0.000007581 0.000000082 -0.000006157 0.000010439 -0.000013604 -0.000004737 0.000011506 0.000015614 -0.000003956 -0.000015678 0.000006004 -0.000008685 0.000001581 0.000002745 0.000007823 0.000010831 0.000001157 0.000007915 -0.000016236 -0.000011310 -0.000001679 0.000004554 0.000009269 0.000013869 -0.000008286 -0.000001249 -0.000001222 0.000009586 -0.000005841 -0.000006463 0.000007594 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:-1.9238,.7782,.8419;-1.4673,1.0867,.0205;-2.7065,1.3338,.9436;2.2357,-.338,-.3915;.2708,.981,2.5178;.4061,.1162,2.9246;-.2373,-1.3679,-1.9542;.662,-1.4097,-1.5657;-.5711,.9005,2.0183;-.8385,-1.6436,-1.2315;2.3032,-1.2387,-.7762;2.9908,-1.173,-1.4502;1.8632,1.2739,.308;1.3801,1.1927,1.1642;2.5657,1.92,.4502;-1.9737,-1.9196,.1937;-2.845,-2.205,-.1073;-2.0879,-.9835,.4642;-.4098,1.3696,-1.3576;.4288,1.4659,-.8643;-.3822,.443,-1.6824; Gaussian 16 GINC-FRESNEDILLAS LAMSABHI Optimization 7H2O-solo/ CONF8 water 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:-1.9238,.7782,.8419;-1.4673,1.0867,.0205;-2.7065,1.3337,.9436;2.2357,-.338,-.3915;.2708,.981,2.5178;.4061,.1162,2.9246;-.2373,-1.3679,-1.9542;.662,-1.4097,-1.5657;-.5711,.9005,2.0183;-.8385,-1.6436,-1.2315;2.3032,-1.2387,-.7762;2.9908,-1.173,-1.4502;1.8632,1.2739,.308;1.3801,1.1927,1.1642;2.5657,1.92,.4502;-1.9737,-1.9196,.1937;-2.845,-2.205,-.1073;-2.0879,-.9835,.4642;-.4098,1.3696,-1.3576;.4288,1.4659,-.8643;-.3822,.443,-1.6824; Optimization 7H2O-solo/ CONF8 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 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/water/CONF8/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 R22 1 1 1 1 2 4 4 5 5 5 7 7 7 8 10 11 13 13 16 16 19 19 2 3 9 18 19 11 13 6 9 14 8 10 21 11 16 12 14 15 17 18 20 21 0.989 0.9652 1.7968 1.8092 1.7601 0.9818 1.7961 0.9653 0.9823 1.7629 0.9805 0.9797 1.837 1.8292 1.8428 0.9651 0.9865 0.9649 0.965 0.9811 0.9777 0.9823 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 9 6 6 9 8 8 10 4 4 8 4 4 14 10 10 17 2 2 20 1 1 1 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 3 9 18 9 18 18 9 14 14 10 21 21 8 12 12 14 15 15 17 18 18 20 21 21 106.3978 100.0789 99.9169 120.1497 120.5909 105.741 105.131 110.0595 99.13 104.9849 93.1906 96.8791 101.1406 105.0779 110.1325 111.4516 120.4865 106.4795 111.0529 98.1647 105.2545 97.8213 97.126 103.6285 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 1 11 7 1 7 5 1 7 1 11 7 1 7 5 1 7 2 4 8 9 10 14 18 21 2 4 8 9 10 14 18 21 19 13 11 5 16 13 16 19 19 13 11 5 16 13 16 19 10 10 5 4 2 2 4 4 10 10 5 4 2 2 4 4 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 171.5395 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 172.0214 173.9712 170.5879 172.1936 170.1234 167.5129 172.2262 188.9045 178.9948 185.7242 175.6523 180.4099 182.111 181.2652 188.1491 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 2 2 3 3 18 18 2 2 3 3 9 9 3 3 9 9 18 18 6 6 9 9 10 10 21 21 8 8 21 21 8 8 10 10 8 8 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 5 5 5 5 5 5 16 16 16 16 16 16 19 19 19 19 19 19 13 13 13 13 11 11 11 11 16 16 16 16 19 19 19 19 13 13 13 13 6 14 6 14 6 14 10 17 10 17 10 17 20 21 20 21 20 21 4 15 4 15 4 12 4 12 17 18 17 18 2 20 2 20 14 15 14 15 -124.0463 -12.1179 121.7626 -126.309 -21.7981 90.1302 10.513 -102.9174 125.8473 12.4169 -91.581 154.9886 127.1443 -128.7127 0.5751 104.7181 -105.8416 -1.6986 26.2687 -110.4399 -82.2287 141.0627 -83.3529 166.9622 13.2155 -96.4694 -160.2571 90.8267 105.963 -2.9532 -103.507 -5.1756 1.5934 99.9248 83.1995 -149.8633 -162.9396 -36.0024 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00025 0.00067 0.00083 0.00119 0.00176 0.00203 0.00288 0.00373 0.00428 0.00457 0.00525 0.00621 0.00695 0.00763 0.00842 0.00919 0.01039 0.01086 0.01092 0.01181 0.01250 0.01298 0.01396 0.01429 0.01498 0.01558 0.01651 0.01689 0.01744 0.01814 0.02056 0.02104 0.02283 0.02571 0.04160 0.04265 0.05327 0.05955 0.06267 0.06317 0.06711 0.07412 0.17101 0.41514 0.43336 0.44168 0.45183 0.45300 0.45849 0.46034 0.46926 0.48213 0.52665 0.52683 0.52739 0.52755 0.52826 Angle between quadratic step and forces= 57.97 degrees. 1 2 0.00102904 0.00000084 0.00000067 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 1.86898 1.82397 3.39544 3.41892 3.32603 1.85530 3.39417 1.82408 1.85621 3.33141 1.85283 1.85134 3.47140 3.45671 3.48247 1.82375 1.86416 1.82342 1.82351 1.85393 1.84757 1.85620 1.85699 1.74671 1.74388 2.09701 2.10471 1.84553 1.83488 1.92090 1.73014 1.83233 1.62648 1.69086 1.76524 1.83396 1.92217 1.94520 2.10289 1.85842 1.93824 1.71330 1.83704 1.70730 1.69517 1.80866 2.99393 3.00234 3.03637 2.97732 3.00534 2.96921 2.92365 3.00591 3.29701 3.12405 3.24150 3.06571 3.14875 3.17844 3.16367 3.28382 -2.16502 -0.21150 2.12516 -2.20451 -0.38045 1.57307 0.18349 -1.79625 2.19645 0.21672 -1.59839 2.70506 2.21909 -2.24646 0.01004 1.82768 -1.84728 -0.02965 0.45848 -1.92754 -1.43516 2.46201 -1.45478 2.91404 0.23065 -1.68371 -2.79701 1.58522 1.84940 -0.05154 -1.80654 -0.09033 0.02781 1.74402 1.45211 -2.61561 -2.84383 -0.62836 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -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 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00014 -0.00023 -0.00001 0.00002 -0.00033 -0.00001 -0.00002 0.00085 -0.00001 0.00001 -0.00053 0.00011 0.00040 -0.00002 -0.00009 0.00000 0.00001 0.00001 -0.00001 0.00005 0.00002 -0.00014 0.00053 0.00069 -0.00019 -0.00083 0.00000 0.00017 -0.00008 -0.00017 0.00072 0.00009 -0.00036 0.00010 0.00173 0.00039 -0.00158 0.00001 -0.00249 -0.00001 -0.00007 -0.00027 -0.00052 -0.00008 -0.00004 -0.00006 -0.00089 0.00006 -0.00010 -0.00039 -0.00011 -0.00006 -0.00030 0.00015 -0.00051 -0.00005 0.00033 -0.00036 0.00040 -0.00063 -0.00105 -0.00087 -0.00127 -0.00109 -0.00068 -0.00050 -0.00128 0.00158 -0.00104 0.00182 -0.00112 0.00175 0.00118 0.00102 0.00038 0.00022 0.00116 0.00100 0.00016 0.00169 0.00016 0.00169 -0.00036 -0.00085 -0.00011 -0.00060 0.00091 0.00158 0.00018 0.00084 -0.00054 -0.00084 -0.00064 -0.00094 0.00073 -0.00025 0.00250 0.00152 0.00001 -0.00001 0.00014 -0.00023 -0.00001 0.00002 -0.00033 -0.00001 -0.00002 0.00085 -0.00001 0.00001 -0.00053 0.00011 0.00040 -0.00002 -0.00008 0.00000 0.00001 0.00001 -0.00001 0.00004 0.00002 -0.00014 0.00053 0.00069 -0.00019 -0.00083 0.00000 0.00017 -0.00008 -0.00017 0.00072 0.00009 -0.00036 0.00010 0.00173 0.00039 -0.00158 0.00001 -0.00249 -0.00001 -0.00007 -0.00027 -0.00052 -0.00008 -0.00004 -0.00006 -0.00089 0.00005 -0.00010 -0.00039 -0.00011 -0.00006 -0.00030 0.00015 -0.00051 -0.00005 0.00033 -0.00036 0.00040 -0.00063 -0.00105 -0.00087 -0.00127 -0.00109 -0.00068 -0.00050 -0.00128 0.00158 -0.00104 0.00182 -0.00112 0.00175 0.00118 0.00102 0.00038 0.00022 0.00116 0.00100 0.00016 0.00169 0.00016 0.00169 -0.00036 -0.00085 -0.00011 -0.00060 0.00091 0.00158 0.00018 0.00084 -0.00054 -0.00084 -0.00064 -0.00094 0.00073 -0.00025 0.00250 0.00152 1.86898 1.82397 3.39558 3.41870 3.32601 1.85532 3.39383 1.82408 1.85619 3.33226 1.85282 1.85135 3.47087 3.45683 3.48287 1.82373 1.86408 1.82342 1.82352 1.85394 1.84756 1.85624 1.85701 1.74657 1.74441 2.09769 2.10452 1.84470 1.83489 1.92107 1.73006 1.83216 1.62720 1.69095 1.76488 1.83406 1.92391 1.94558 2.10131 1.85843 1.93575 1.71329 1.83697 1.70703 1.69465 1.80858 2.99389 3.00228 3.03549 2.97737 3.00524 2.96882 2.92354 3.00585 3.29671 3.12420 3.24099 3.06566 3.14907 3.17808 3.16407 3.28320 -2.16606 -0.21237 2.12389 -2.20560 -0.38113 1.57257 0.18220 -1.79467 2.19541 0.21854 -1.59951 2.70681 2.22027 -2.24544 0.01042 1.82790 -1.84612 -0.02864 0.45863 -1.92585 -1.43500 2.46370 -1.45514 2.91319 0.23054 -1.68431 -2.79610 1.58680 1.84958 -0.05070 -1.80707 -0.09117 0.02717 1.74308 1.45284 -2.61586 -2.84133 -0.62684 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000004 0.003874 0.001029 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -8.687802e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 385.7951394502 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) -0.0177120500 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.989020 0.000000 0.965205 1.564852 0.000000 4.479771 3.988922 5.385388 0.000000 2.768744 3.044407 3.386217 3.750311 0.000000 3.194394 3.589559 3.885178 3.814511 0.965264 0.000000 3.907476 3.381962 4.668368 3.101387 5.076902 5.140008 0.000000 4.155624 3.644375 5.016917 2.236943 4.748004 4.749390 0.980476 0.000000 1.796790 2.197409 2.429443 3.901160 0.982267 1.546469 4.586710 4.438709 0.000000 3.367735 3.068734 4.133394 3.443985 4.709188 4.681785 0.979688 1.554945 4.135792 0.000000 4.955118 4.500943 5.888292 0.981782 4.461903 4.373903 2.803255 1.829215 4.543891 3.200210 0.000000 5.763120 5.209926 6.668794 1.545396 5.271001 5.242322 3.272967 2.343644 5.386723 3.864287 0.965089 0.000000 3.856463 3.348137 4.614106 1.796116 2.739581 3.211026 4.063097 3.486395 2.998455 4.263905 2.771659 3.217074 0.000000 3.345364 3.070320 4.094974 2.344167 1.762907 2.281864 4.347103 3.839306 2.149936 4.325057 3.244837 3.876300 0.986471 0.000000 4.648886 4.140480 5.327527 2.432201 3.228519 3.747063 4.944478 4.332917 3.652073 5.207229 3.398565 3.654930 0.964910 1.563396 0.000000 2.775034 3.053557 3.418155 4.534673 4.342010 4.155217 2.816581 3.209728 3.639978 1.842842 4.438024 5.282615 4.993370 4.677252 5.950981 0.000000 3.263322 3.570672 3.694158 5.420319 5.172068 5.014979 3.303297 3.880467 4.396923 2.367453 5.280567 6.076532 5.868777 5.568916 6.826520 0.964962 0.000000 1.809216 2.206298 2.445864 4.454538 3.693306 3.671954 3.069435 3.444421 2.874982 2.207277 4.570075 5.430855 4.553265 4.153741 5.485125 0.981059 1.546541 0.000000 2.734958 1.760058 3.251464 3.293648 3.953922 4.535933 2.807145 2.986053 3.412166 3.046186 3.808119 4.247036 2.819575 3.097530 3.524812 3.958776 4.502430 3.416548 0.000000 2.986452 2.126508 3.621639 2.596654 3.420394 4.022260 3.108449 2.969072 3.103048 3.377877 3.291836 3.724355 1.862440 2.257096 2.549535 4.284118 4.976632 3.754864 0.977694 0.000000 2.976687 2.119330 3.618225 3.021550 4.284552 4.685354 1.836987 2.129871 3.733575 2.182984 3.295536 3.747303 3.113455 3.430827 3.926687 3.410965 3.944397 3.090686 0.982256 1.540544 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:1.7924,1.2441,.4782;1.1825,.8035,1.1201;2.447,1.7182,1.0058;-2.1593,-.6019,-.5439;-.1692,2.5471,-.9778;-.0676,2.2849,-1.9012;.2606,-2.3464,.3041;-.5541,-2.1195,-.192;.6018,2.154,-.5132;.9917,-1.9526,-.2157;-2.083,-1.4835,-.9691;-2.8475,-1.9811,-.6542;-2.0504,.9953,.2705;-1.4582,1.6117,-.2219;-2.8498,1.4931,.4807;2.3282,-1.0039,-1.0582;3.1955,-1.3791,-.8632;2.2755,-.1835,-.5227;-.0742,-.1017,1.9562;-.8461,.2972,1.5079;.0537,-.953,1.4832; 1.1319447 1.1142805 0.7861001 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= 3.04D-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 -535.361032152499 -535.361032152 1 5.335118600950e+02 -2.037580671224e+03 5.829217415658e+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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6406 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068063. 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= 2.97D+01 1.24D+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= 1.32D+00 1.36D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.32D-02 1.61D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 4.10D-05 6.52D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 6.38D-08 2.46D-05. 35 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 6.97D-11 7.92D-07. 4 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 4.87D-14 2.56D-08. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 354 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 78.112 0.321 76.267 -0.665 0.123 72.446 73.179 0.004 70.424 -0.545 0.462 67.150 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1851S Mon Apr 24 18:29:10 2023 -19.13115 -19.12968 -19.12589 -19.12326 -19.12266 -19.11445 -19.10986 -1.02885 -1.02025 -1.01444 -1.00771 -1.00590 -1.00121 -0.98840 -0.54619 -0.54138 -0.53264 -0.52924 -0.52660 -0.52068 -0.52023 -0.43742 -0.41764 -0.41604 -0.40292 -0.39086 -0.38679 -0.37155 -0.33041 -0.33021 -0.32586 -0.32311 -0.31993 -0.31858 -0.31066 0.00720 0.04309 0.05107 0.06651 0.07797 0.08870 0.11002 0.11446 0.11547 0.12224 0.14562 0.15030 0.15131 0.15872 0.16453 0.16915 0.17789 0.18902 0.19822 0.20730 0.21142 0.21931 0.22583 0.23522 0.24005 0.24487 0.25208 0.26798 0.26907 0.27388 0.27837 0.27887 0.29255 0.29569 0.31736 0.33668 0.36359 0.38479 0.39718 0.44978 0.46343 0.48877 0.51109 0.51226 0.52093 0.53578 0.54500 0.56288 0.57975 0.58955 0.60191 0.61882 0.62315 0.62676 0.64360 0.67648 0.93092 0.95363 0.95644 0.97280 0.97785 0.98260 0.99224 1.00072 1.00429 1.03565 1.03923 1.04735 1.05915 1.06598 1.07545 1.08509 1.09813 1.09964 1.12562 1.12807 1.13755 1.18846 1.23965 1.24956 1.25918 1.28045 1.28846 1.29805 1.31356 1.33143 1.34431 1.35938 1.36499 1.38978 1.41535 1.41638 1.43245 1.43751 1.45446 1.48257 1.50533 1.54421 1.55804 1.57868 1.59051 1.60629 1.63249 1.64126 1.68517 1.70502 1.71441 1.74792 1.77478 1.79032 1.82090 1.83643 2.01611 2.03024 2.03078 2.04073 2.05367 2.21629 2.25575 2.28219 2.29598 2.34104 2.34872 2.36645 2.37950 2.44294 2.54230 2.56444 2.57495 2.58619 2.60206 2.67961 2.70005 2.71297 2.71995 2.75528 2.76633 2.77404 2.79680 2.82591 3.06927 3.07044 3.08734 3.09261 3.10196 3.10841 3.11992 3.13294 3.13885 3.14022 3.15894 3.18137 3.19372 3.20480 3.27877 3.30450 3.31470 3.32314 3.33571 3.34720 3.38643 3.67976 3.70057 3.70687 3.70886 3.72339 3.73125 3.77758 3.89139 3.89912 3.90718 3.91689 3.93687 3.94250 3.94955 4.98924 5.00645 5.00847 5.01969 5.03522 5.04707 5.06507 5.33813 5.37794 5.39281 5.41413 5.44977 5.46378 5.48764 5.63921 5.65085 5.65497 5.65921 5.68352 5.72967 5.74038 49.86952 49.88780 49.89468 49.91359 49.91758 49.92504 49.96605 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 -0.745622 0.406812 0.338278 0.415679 -0.715371 0.311550 -0.808949 0.403581 0.406206 0.409019 -0.736763 0.317784 -0.774627 0.430443 0.348046 -0.740849 0.320393 0.409892 -0.758623 0.377409 0.385709 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 -0.000533 0.002385 0.003652 -0.003299 0.003863 -0.010563 0.004495 0.00000 -4.96925492e-02 1.62326259e+00 -8.74315506e-02 7.81121998e+01 3.21491125e-01 7.62667229e+01 -6.65053281e-01 1.22758381e-01 7.24455570e+01 -14.1978 -0.0017 -0.0013 -0.0010 10.6037 12.4398 19.3337 36.8103 52.8996 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 17.8088 36.4132 52.8380 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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:-1.9238,.7782,.8419;-1.4673,1.0867,.0205;-2.7065,1.3338,.9436;2.2357,-.338,-.3915;.2708,.981,2.5178;.4061,.1162,2.9246;-.2373,-1.3679,-1.9542;.662,-1.4097,-1.5657;-.5711,.9005,2.0183;-.8385,-1.6436,-1.2315;2.3032,-1.2387,-.7762;2.9908,-1.173,-1.4502;1.8632,1.2739,.308;1.3801,1.1927,1.1642;2.5657,1.92,.4502;-1.9737,-1.9196,.1937;-2.845,-2.205,-.1073;-2.0879,-.9835,.4642;-.4098,1.3696,-1.3576;.4288,1.4659,-.8643;-.3822,.443,-1.6824; 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 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 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:-1.9238,.7782,.8419;-1.4673,1.0867,.0205;-2.7065,1.3337,.9436;2.2357,-.338,-.3915;.2708,.981,2.5178;.4061,.1162,2.9246;-.2373,-1.3679,-1.9542;.662,-1.4097,-1.5657;-.5711,.9005,2.0183;-.8385,-1.6436,-1.2315;2.3032,-1.2387,-.7762;2.9908,-1.173,-1.4502;1.8632,1.2739,.308;1.3801,1.1927,1.1642;2.5657,1.92,.4502;-1.9737,-1.9196,.1937;-2.845,-2.205,-.1073;-2.0879,-.9835,.4642;-.4098,1.3696,-1.3576;.4288,1.4659,-.8643;-.3822,.443,-1.6824; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 7H2O-solo/ CONF8 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 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 35 385.7951394502 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) -0.0177120500 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.989020 0.000000 0.965205 1.564852 0.000000 4.479771 3.988922 5.385388 0.000000 2.768744 3.044407 3.386217 3.750311 0.000000 3.194394 3.589559 3.885178 3.814511 0.965264 0.000000 3.907476 3.381962 4.668368 3.101387 5.076902 5.140008 0.000000 4.155624 3.644375 5.016917 2.236943 4.748004 4.749390 0.980476 0.000000 1.796790 2.197409 2.429443 3.901160 0.982267 1.546469 4.586710 4.438709 0.000000 3.367735 3.068734 4.133394 3.443985 4.709188 4.681785 0.979688 1.554945 4.135792 0.000000 4.955118 4.500943 5.888292 0.981782 4.461903 4.373903 2.803255 1.829215 4.543891 3.200210 0.000000 5.763120 5.209926 6.668794 1.545396 5.271001 5.242322 3.272967 2.343644 5.386723 3.864287 0.965089 0.000000 3.856463 3.348137 4.614106 1.796116 2.739581 3.211026 4.063097 3.486395 2.998455 4.263905 2.771659 3.217074 0.000000 3.345364 3.070320 4.094974 2.344167 1.762907 2.281864 4.347103 3.839306 2.149936 4.325057 3.244837 3.876300 0.986471 0.000000 4.648886 4.140480 5.327527 2.432201 3.228519 3.747063 4.944478 4.332917 3.652073 5.207229 3.398565 3.654930 0.964910 1.563396 0.000000 2.775034 3.053557 3.418155 4.534673 4.342010 4.155217 2.816581 3.209728 3.639978 1.842842 4.438024 5.282615 4.993370 4.677252 5.950981 0.000000 3.263322 3.570672 3.694158 5.420319 5.172068 5.014979 3.303297 3.880467 4.396923 2.367453 5.280567 6.076532 5.868777 5.568916 6.826520 0.964962 0.000000 1.809216 2.206298 2.445864 4.454538 3.693306 3.671954 3.069435 3.444421 2.874982 2.207277 4.570075 5.430855 4.553265 4.153741 5.485125 0.981059 1.546541 0.000000 2.734958 1.760058 3.251464 3.293648 3.953922 4.535933 2.807145 2.986053 3.412166 3.046186 3.808119 4.247036 2.819575 3.097530 3.524812 3.958776 4.502430 3.416548 0.000000 2.986452 2.126508 3.621639 2.596654 3.420394 4.022260 3.108449 2.969072 3.103048 3.377877 3.291836 3.724355 1.862440 2.257096 2.549535 4.284118 4.976632 3.754864 0.977694 0.000000 2.976687 2.119330 3.618225 3.021550 4.284552 4.685354 1.836987 2.129871 3.733575 2.182984 3.295536 3.747303 3.113455 3.430827 3.926687 3.410965 3.944397 3.090686 0.982256 1.540544 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:1.7924,1.2441,.4782;1.1825,.8035,1.1201;2.447,1.7182,1.0058;-2.1593,-.6019,-.5439;-.1692,2.5471,-.9778;-.0676,2.2849,-1.9012;.2606,-2.3464,.3041;-.5541,-2.1195,-.192;.6018,2.154,-.5132;.9917,-1.9526,-.2157;-2.083,-1.4835,-.9691;-2.8475,-1.9811,-.6542;-2.0504,.9953,.2705;-1.4582,1.6117,-.2219;-2.8498,1.4931,.4807;2.3282,-1.0039,-1.0582;3.1955,-1.3791,-.8632;2.2755,-.1835,-.5227;-.0742,-.1017,1.9562;-.8461,.2972,1.5079;.0537,-.953,1.4832; 1.1319447 1.1142805 0.7861001 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= 3.04D-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 -535.361032152492 -535.361032152 1 5.335118598035e+02 -2.037580671376e+03 5.829217420089e+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. PT43.800S Mon Apr 24 18:29:16 2023 -19.13115 -19.12968 -19.12589 -19.12326 -19.12266 -19.11445 -19.10986 -1.02885 -1.02025 -1.01444 -1.00771 -1.00590 -1.00121 -0.98840 -0.54618 -0.54138 -0.53264 -0.52924 -0.52660 -0.52068 -0.52023 -0.43742 -0.41764 -0.41604 -0.40292 -0.39086 -0.38679 -0.37155 -0.33041 -0.33021 -0.32586 -0.32311 -0.31993 -0.31858 -0.31066 0.00720 0.04309 0.05107 0.06651 0.07797 0.08870 0.11002 0.11446 0.11547 0.12224 0.14562 0.15030 0.15131 0.15872 0.16453 0.16915 0.17789 0.18902 0.19822 0.20730 0.21142 0.21931 0.22583 0.23522 0.24005 0.24487 0.25208 0.26798 0.26907 0.27388 0.27837 0.27887 0.29255 0.29569 0.31736 0.33668 0.36359 0.38479 0.39718 0.44978 0.46343 0.48877 0.51109 0.51226 0.52093 0.53578 0.54500 0.56288 0.57975 0.58955 0.60191 0.61882 0.62315 0.62676 0.64360 0.67648 0.93092 0.95363 0.95644 0.97280 0.97785 0.98260 0.99224 1.00072 1.00429 1.03565 1.03923 1.04735 1.05915 1.06598 1.07545 1.08509 1.09813 1.09964 1.12562 1.12807 1.13755 1.18846 1.23965 1.24956 1.25918 1.28045 1.28846 1.29805 1.31356 1.33143 1.34431 1.35938 1.36499 1.38978 1.41535 1.41638 1.43245 1.43751 1.45446 1.48257 1.50533 1.54421 1.55804 1.57868 1.59051 1.60629 1.63249 1.64126 1.68517 1.70502 1.71441 1.74792 1.77478 1.79032 1.82090 1.83643 2.01611 2.03024 2.03078 2.04073 2.05367 2.21629 2.25575 2.28219 2.29598 2.34104 2.34872 2.36645 2.37950 2.44294 2.54230 2.56444 2.57495 2.58619 2.60206 2.67961 2.70005 2.71297 2.71995 2.75528 2.76633 2.77404 2.79680 2.82591 3.06927 3.07044 3.08734 3.09261 3.10196 3.10841 3.11992 3.13294 3.13885 3.14022 3.15894 3.18137 3.19372 3.20480 3.27877 3.30450 3.31470 3.32314 3.33571 3.34720 3.38643 3.67976 3.70057 3.70687 3.70886 3.72339 3.73125 3.77758 3.89139 3.89912 3.90718 3.91689 3.93687 3.94250 3.94955 4.98924 5.00645 5.00847 5.01969 5.03522 5.04707 5.06507 5.33813 5.37794 5.39281 5.41413 5.44977 5.46378 5.48764 5.63921 5.65085 5.65497 5.65921 5.68352 5.72967 5.74038 49.86952 49.88780 49.89468 49.91359 49.91758 49.92504 49.96605 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 -0.745622 0.406812 0.338278 0.415679 -0.715371 0.311550 -0.808949 0.403581 0.406206 0.409019 -0.736763 0.317784 -0.774626 0.430443 0.348046 -0.740849 0.320393 0.409892 -0.758624 0.377410 0.385709 0.00000 -0.1263 4.1259 -0.2222 4.1338 -20.5597 -56.6026 -57.1123 2.0750 1.0166 1.3149 24.1985 -11.8444 -12.3541 2.0750 1.0166 1.3149 0.4180 9.2511 -20.7509 -5.4446 -0.7069 18.5663 4.1372 22.6199 2.1497 5.8618 -430.8611 -950.4681 -399.2351 -17.5370 -6.0317 38.5928 46.5274 9.6295 -28.7389 -146.3173 -199.5928 -176.8392 30.1745 -0.5021 2.3459 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF8 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3610322 RMSD=1.346e-09 Dipole=-0.0028367,1.0055922,1.2782295 Quadrupole=16.8709925,-7.5457032,-9.3252894,3.8960379,-4.1396458,-0.3464354 PG=C01 [X(H14O7)] 0 -1.9237737434 0.7781845872 0.8418962783 0 -1.4672755044 1.0866604352 0.0205481262 0 -2.7064715148 1.3337502256 0.9436414262 0 2.2357146555 -0.3379854576 -0.3914598973 0 0.2707679678 0.9810285597 2.5178383685 0 0.406050077 0.116192505 2.9246442684 0 -0.2372627228 -1.3679445611 -1.954204278 0 0.6619805476 -1.4096637564 -1.5656753586 0 -0.5711309864 0.9005159017 2.0182670432 0 -0.8385047624 -1.6435757544 -1.2314843629 0 2.3031735327 -1.2387240669 -0.776187223 0 2.9907814745 -1.172985999 -1.4501838405 0 1.8632444734 1.2738795206 0.307960692 0 1.3801261775 1.1927106419 1.1641931923 0 2.5656616354 1.9199709464 0.450186331 0 -1.9737102772 -1.9196243067 0.1937075662 0 -2.8449542694 -2.2050491313 -0.1073219801 0 -2.0879459116 -0.9835329433 0.4641896751 0 -0.4097717063 1.3696488924 -1.357641353 0 0.4288244112 1.4659447075 -0.8643165809 0 -0.3821823207 0.4430265593 -1.682351938 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 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:-1.9238,.7782,.8419;-1.4673,1.0867,.0205;-2.7065,1.3337,.9436;2.2357,-.338,-.3915;.2708,.981,2.5178;.4061,.1162,2.9246;-.2373,-1.3679,-1.9542;.662,-1.4097,-1.5657;-.5711,.9005,2.0183;-.8385,-1.6436,-1.2315;2.3032,-1.2387,-.7762;2.9908,-1.173,-1.4502;1.8632,1.2739,.308;1.3801,1.1927,1.1642;2.5657,1.92,.4502;-1.9737,-1.9196,.1937;-2.845,-2.205,-.1073;-2.0879,-.9835,.4642;-.4098,1.3696,-1.3576;.4288,1.4659,-.8643;-.3822,.443,-1.6824; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 7H2O-solo/ CONF8 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 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 35 385.7951394502 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) -0.0177120500 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.989020 0.000000 0.965205 1.564852 0.000000 4.479771 3.988922 5.385388 0.000000 2.768744 3.044407 3.386217 3.750311 0.000000 3.194394 3.589559 3.885178 3.814511 0.965264 0.000000 3.907476 3.381962 4.668368 3.101387 5.076902 5.140008 0.000000 4.155624 3.644375 5.016917 2.236943 4.748004 4.749390 0.980476 0.000000 1.796790 2.197409 2.429443 3.901160 0.982267 1.546469 4.586710 4.438709 0.000000 3.367735 3.068734 4.133394 3.443985 4.709188 4.681785 0.979688 1.554945 4.135792 0.000000 4.955118 4.500943 5.888292 0.981782 4.461903 4.373903 2.803255 1.829215 4.543891 3.200210 0.000000 5.763120 5.209926 6.668794 1.545396 5.271001 5.242322 3.272967 2.343644 5.386723 3.864287 0.965089 0.000000 3.856463 3.348137 4.614106 1.796116 2.739581 3.211026 4.063097 3.486395 2.998455 4.263905 2.771659 3.217074 0.000000 3.345364 3.070320 4.094974 2.344167 1.762907 2.281864 4.347103 3.839306 2.149936 4.325057 3.244837 3.876300 0.986471 0.000000 4.648886 4.140480 5.327527 2.432201 3.228519 3.747063 4.944478 4.332917 3.652073 5.207229 3.398565 3.654930 0.964910 1.563396 0.000000 2.775034 3.053557 3.418155 4.534673 4.342010 4.155217 2.816581 3.209728 3.639978 1.842842 4.438024 5.282615 4.993370 4.677252 5.950981 0.000000 3.263322 3.570672 3.694158 5.420319 5.172068 5.014979 3.303297 3.880467 4.396923 2.367453 5.280567 6.076532 5.868777 5.568916 6.826520 0.964962 0.000000 1.809216 2.206298 2.445864 4.454538 3.693306 3.671954 3.069435 3.444421 2.874982 2.207277 4.570075 5.430855 4.553265 4.153741 5.485125 0.981059 1.546541 0.000000 2.734958 1.760058 3.251464 3.293648 3.953922 4.535933 2.807145 2.986053 3.412166 3.046186 3.808119 4.247036 2.819575 3.097530 3.524812 3.958776 4.502430 3.416548 0.000000 2.986452 2.126508 3.621639 2.596654 3.420394 4.022260 3.108449 2.969072 3.103048 3.377877 3.291836 3.724355 1.862440 2.257096 2.549535 4.284118 4.976632 3.754864 0.977694 0.000000 2.976687 2.119330 3.618225 3.021550 4.284552 4.685354 1.836987 2.129871 3.733575 2.182984 3.295536 3.747303 3.113455 3.430827 3.926687 3.410965 3.944397 3.090686 0.982256 1.540544 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:1.7924,1.2441,.4782;1.1825,.8035,1.1201;2.447,1.7182,1.0058;-2.1593,-.6019,-.5439;-.1692,2.5471,-.9778;-.0676,2.2849,-1.9012;.2606,-2.3464,.3041;-.5541,-2.1195,-.192;.6018,2.154,-.5132;.9917,-1.9526,-.2157;-2.083,-1.4835,-.9691;-2.8475,-1.9811,-.6542;-2.0504,.9953,.2705;-1.4582,1.6117,-.2219;-2.8498,1.4931,.4807;2.3282,-1.0039,-1.0582;3.1955,-1.3791,-.8632;2.2755,-.1835,-.5227;-.0742,-.1017,1.9562;-.8461,.2972,1.5079;.0537,-.953,1.4832; 1.1319447 1.1142805 0.7861001 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= 3.04D-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 -535.361032152492 -535.361032152 1 5.335118598035e+02 -2.037580671376e+03 5.829217420089e+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 7.7943 159.07 0.0419 0.000 35 36 0.69178 35 38 0.11248 -535.074595820 2 Singlet-A 7.9582 155.80 0.0438 0.000 33 36 -0.33109 34 36 0.59281 3 Singlet-A 7.9733 155.50 0.0191 0.000 32 37 0.12194 33 36 0.58332 34 36 0.34890 4 Singlet-A 8.0621 153.79 0.0474 0.000 31 36 0.16261 32 36 0.63856 33 37 0.14513 5 Singlet-A 8.0963 153.14 0.1028 0.000 30 36 -0.13481 31 36 0.64946 31 38 -0.14633 32 36 -0.14158 6 Singlet-A 8.2162 150.90 0.1231 0.000 29 36 0.10340 30 36 0.65855 30 37 -0.14527 31 36 0.11703 7 Singlet-A 8.2391 150.48 0.1361 0.000 29 36 0.66100 29 37 0.14700 8 Singlet-A 8.8381 140.28 0.0011 0.000 35 37 0.67739 9 Singlet-A 8.9460 138.59 0.0213 0.000 32 36 -0.17714 32 38 0.14902 33 37 0.52221 33 40 -0.12351 35 38 -0.31474 10 Singlet-A 9.0206 137.45 0.0094 0.000 32 37 0.46129 32 40 -0.11489 33 36 -0.16127 33 38 0.27365 34 37 -0.19770 35 37 0.10998 35 38 0.27610 11 Singlet-A 9.0312 137.28 0.0296 0.000 32 36 -0.10469 32 37 -0.21577 32 38 0.11032 33 37 0.28051 34 37 0.12332 35 38 0.52474 12 Singlet-A 9.0704 136.69 0.0148 0.000 32 37 0.18160 33 38 0.10829 34 37 0.63863 13 Singlet-A 9.2376 134.22 0.0350 0.000 29 36 -0.14049 29 37 0.35564 30 37 -0.28262 31 37 -0.12049 32 37 -0.25072 32 40 -0.11016 33 38 0.30244 14 Singlet-A 9.2604 133.89 0.0064 0.000 28 36 0.30739 29 37 0.17398 31 37 0.47084 31 38 0.15903 31 39 -0.10281 32 37 0.10248 34 38 -0.22028 15 Singlet-A 9.2661 133.80 0.0430 0.000 28 36 -0.11855 29 37 0.31106 30 36 0.14344 30 37 0.43019 30 39 0.11649 31 37 -0.10956 32 38 0.24504 33 37 -0.10564 33 40 -0.11916 16 Singlet-A 9.2976 133.35 0.0152 0.000 29 37 0.17453 31 37 0.23962 34 38 0.60251 17 Singlet-A 9.3143 133.11 0.0224 0.000 28 36 0.13031 31 36 0.15295 31 37 -0.23235 31 38 0.51149 31 39 -0.23137 34 38 0.19752 18 Singlet-A 9.3471 132.64 0.0089 0.000 28 36 -0.20700 29 37 -0.27650 31 37 0.30988 32 37 -0.16948 32 38 0.17808 33 38 0.42198 19 Singlet-A 9.3960 131.95 0.0301 0.000 28 36 -0.14005 30 37 -0.31511 32 37 0.19586 32 38 0.42035 33 38 -0.21475 34 39 -0.10618 35 39 -0.22469 20 Singlet-A 9.4282 131.50 0.0091 0.000 28 36 0.38197 29 37 -0.17687 31 38 -0.23691 32 38 0.31070 33 37 -0.14833 34 39 0.12739 35 39 0.24852 PT1732.500S Mon Apr 24 18:32:54 2023 -19.13115 -19.12968 -19.12589 -19.12326 -19.12266 -19.11445 -19.10986 -1.02885 -1.02025 -1.01444 -1.00771 -1.00590 -1.00121 -0.98840 -0.54618 -0.54138 -0.53264 -0.52924 -0.52660 -0.52068 -0.52023 -0.43742 -0.41764 -0.41604 -0.40292 -0.39086 -0.38679 -0.37155 -0.33041 -0.33021 -0.32586 -0.32311 -0.31993 -0.31858 -0.31066 0.00720 0.04309 0.05107 0.06651 0.07797 0.08870 0.11002 0.11446 0.11547 0.12224 0.14562 0.15030 0.15131 0.15872 0.16453 0.16915 0.17789 0.18902 0.19822 0.20730 0.21142 0.21931 0.22583 0.23522 0.24005 0.24487 0.25208 0.26798 0.26907 0.27388 0.27837 0.27887 0.29255 0.29569 0.31736 0.33668 0.36359 0.38479 0.39718 0.44978 0.46343 0.48877 0.51109 0.51226 0.52093 0.53578 0.54500 0.56288 0.57975 0.58955 0.60191 0.61882 0.62315 0.62676 0.64360 0.67648 0.93092 0.95363 0.95644 0.97280 0.97785 0.98260 0.99224 1.00072 1.00429 1.03565 1.03923 1.04735 1.05915 1.06598 1.07545 1.08509 1.09813 1.09964 1.12562 1.12807 1.13755 1.18846 1.23965 1.24956 1.25918 1.28045 1.28846 1.29805 1.31356 1.33143 1.34431 1.35938 1.36499 1.38978 1.41535 1.41638 1.43245 1.43751 1.45446 1.48257 1.50533 1.54421 1.55804 1.57868 1.59051 1.60629 1.63249 1.64126 1.68517 1.70502 1.71441 1.74792 1.77478 1.79032 1.82090 1.83643 2.01611 2.03024 2.03078 2.04073 2.05367 2.21629 2.25575 2.28219 2.29598 2.34104 2.34872 2.36645 2.37950 2.44294 2.54230 2.56444 2.57495 2.58619 2.60206 2.67961 2.70005 2.71297 2.71995 2.75528 2.76633 2.77404 2.79680 2.82591 3.06927 3.07044 3.08734 3.09261 3.10196 3.10841 3.11992 3.13294 3.13885 3.14022 3.15894 3.18137 3.19372 3.20480 3.27877 3.30450 3.31470 3.32314 3.33571 3.34720 3.38643 3.67976 3.70057 3.70687 3.70886 3.72339 3.73125 3.77758 3.89139 3.89912 3.90718 3.91689 3.93687 3.94250 3.94955 4.98924 5.00645 5.00847 5.01969 5.03522 5.04707 5.06507 5.33813 5.37794 5.39281 5.41413 5.44977 5.46378 5.48764 5.63921 5.65085 5.65497 5.65921 5.68352 5.72967 5.74038 49.86952 49.88780 49.89468 49.91359 49.91758 49.92504 49.96605 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 -0.745622 0.406812 0.338278 0.415679 -0.715371 0.311550 -0.808949 0.403581 0.406206 0.409019 -0.736763 0.317784 -0.774626 0.430443 0.348046 -0.740849 0.320393 0.409892 -0.758624 0.377410 0.385709 -0.00000 -0.1263 4.1259 -0.2222 4.1338 -20.5597 -56.6026 -57.1123 2.0750 1.0166 1.3149 24.1985 -11.8444 -12.3541 2.0750 1.0166 1.3149 0.4180 9.2511 -20.7509 -5.4446 -0.7069 18.5663 4.1372 22.6199 2.1497 5.8618 -430.8611 -950.4681 -399.2351 -17.5370 -6.0317 38.5928 46.5274 9.6295 -28.7389 -146.3173 -199.5928 -176.8392 30.1745 -0.5021 2.3459 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF8 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3610322 RMSD=1.346e-09 PG=C01 [X(H14O7)] 0 -1.9237737434 0.7781845872 0.8418962783 0 -1.4672755044 1.0866604352 0.0205481262 0 -2.7064715148 1.3337502256 0.9436414262 0 2.2357146555 -0.3379854576 -0.3914598973 0 0.2707679678 0.9810285597 2.5178383685 0 0.406050077 0.116192505 2.9246442684 0 -0.2372627228 -1.3679445611 -1.954204278 0 0.6619805476 -1.4096637564 -1.5656753586 0 -0.5711309864 0.9005159017 2.0182670432 0 -0.8385047624 -1.6435757544 -1.2314843629 0 2.3031735327 -1.2387240669 -0.776187223 0 2.9907814745 -1.172985999 -1.4501838405 0 1.8632444734 1.2738795206 0.307960692 0 1.3801261775 1.1927106419 1.1641931923 0 2.5656616354 1.9199709464 0.450186331 0 -1.9737102772 -1.9196243067 0.1937075662 0 -2.8449542694 -2.2050491313 -0.1073219801 0 -2.0879459116 -0.9835329433 0.4641896751 0 -0.4097717063 1.3696488924 -1.357641353 0 0.4288244112 1.4659447075 -0.8643165809 0 -0.3821823207 0.4430265593 -1.682351938 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 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 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:-1.9238,.7782,.8419;-1.4673,1.0867,.0205;-2.7065,1.3337,.9436;2.2357,-.338,-.3915;.2708,.981,2.5178;.4061,.1162,2.9246;-.2373,-1.3679,-1.9542;.662,-1.4097,-1.5657;-.5711,.9005,2.0183;-.8385,-1.6436,-1.2315;2.3032,-1.2387,-.7762;2.9908,-1.173,-1.4502;1.8632,1.2739,.308;1.3801,1.1927,1.1642;2.5657,1.92,.4502;-1.9737,-1.9196,.1937;-2.845,-2.205,-.1073;-2.0879,-.9835,.4642;-.4098,1.3696,-1.3576;.4288,1.4659,-.8643;-.3822,.443,-1.6824; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 7H2O-solo/ CONF8 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 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 35 385.7951394502 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) -0.0177120500 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.989020 0.000000 0.965205 1.564852 0.000000 4.479771 3.988922 5.385388 0.000000 2.768744 3.044407 3.386217 3.750311 0.000000 3.194394 3.589559 3.885178 3.814511 0.965264 0.000000 3.907476 3.381962 4.668368 3.101387 5.076902 5.140008 0.000000 4.155624 3.644375 5.016917 2.236943 4.748004 4.749390 0.980476 0.000000 1.796790 2.197409 2.429443 3.901160 0.982267 1.546469 4.586710 4.438709 0.000000 3.367735 3.068734 4.133394 3.443985 4.709188 4.681785 0.979688 1.554945 4.135792 0.000000 4.955118 4.500943 5.888292 0.981782 4.461903 4.373903 2.803255 1.829215 4.543891 3.200210 0.000000 5.763120 5.209926 6.668794 1.545396 5.271001 5.242322 3.272967 2.343644 5.386723 3.864287 0.965089 0.000000 3.856463 3.348137 4.614106 1.796116 2.739581 3.211026 4.063097 3.486395 2.998455 4.263905 2.771659 3.217074 0.000000 3.345364 3.070320 4.094974 2.344167 1.762907 2.281864 4.347103 3.839306 2.149936 4.325057 3.244837 3.876300 0.986471 0.000000 4.648886 4.140480 5.327527 2.432201 3.228519 3.747063 4.944478 4.332917 3.652073 5.207229 3.398565 3.654930 0.964910 1.563396 0.000000 2.775034 3.053557 3.418155 4.534673 4.342010 4.155217 2.816581 3.209728 3.639978 1.842842 4.438024 5.282615 4.993370 4.677252 5.950981 0.000000 3.263322 3.570672 3.694158 5.420319 5.172068 5.014979 3.303297 3.880467 4.396923 2.367453 5.280567 6.076532 5.868777 5.568916 6.826520 0.964962 0.000000 1.809216 2.206298 2.445864 4.454538 3.693306 3.671954 3.069435 3.444421 2.874982 2.207277 4.570075 5.430855 4.553265 4.153741 5.485125 0.981059 1.546541 0.000000 2.734958 1.760058 3.251464 3.293648 3.953922 4.535933 2.807145 2.986053 3.412166 3.046186 3.808119 4.247036 2.819575 3.097530 3.524812 3.958776 4.502430 3.416548 0.000000 2.986452 2.126508 3.621639 2.596654 3.420394 4.022260 3.108449 2.969072 3.103048 3.377877 3.291836 3.724355 1.862440 2.257096 2.549535 4.284118 4.976632 3.754864 0.977694 0.000000 2.976687 2.119330 3.618225 3.021550 4.284552 4.685354 1.836987 2.129871 3.733575 2.182984 3.295536 3.747303 3.113455 3.430827 3.926687 3.410965 3.944397 3.090686 0.982256 1.540544 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:1.7924,1.2441,.4782;1.1825,.8035,1.1201;2.447,1.7182,1.0058;-2.1593,-.6019,-.5439;-.1692,2.5471,-.9778;-.0676,2.2849,-1.9012;.2606,-2.3464,.3041;-.5541,-2.1195,-.192;.6018,2.154,-.5132;.9917,-1.9526,-.2157;-2.083,-1.4835,-.9691;-2.8475,-1.9811,-.6542;-2.0504,.9953,.2705;-1.4582,1.6117,-.2219;-2.8498,1.4931,.4807;2.3282,-1.0039,-1.0582;3.1955,-1.3791,-.8632;2.2755,-.1835,-.5227;-.0742,-.1017,1.9562;-.8461,.2972,1.5079;.0537,-.953,1.4832; 1.1319447 1.1142805 0.7861001 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= 2.12D-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 -535.366505205643 -535.380134919101 -0.013629713458 -535.380198199877 -0.000063280776 -535.380210363144 -0.000012163268 -535.380217050939 -0.000006687795 -535.380217097264 -0.000000046324 -535.380217110635 -0.000000013371 -535.380217110912 -0.000000000277 -535.380217111 8 5.334642470567e+02 -2.037713910477e+03 5.830834088986e+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. PT498.800S Mon Apr 24 18:33:57 2023 -19.13076 -19.12939 -19.12575 -19.12307 -19.12251 -19.11425 -19.10966 -1.02787 -1.01932 -1.01335 -1.00661 -1.00487 -1.00007 -0.98718 -0.54508 -0.54031 -0.53156 -0.52816 -0.52547 -0.51946 -0.51904 -0.43745 -0.41772 -0.41623 -0.40316 -0.39101 -0.38703 -0.37184 -0.33068 -0.33032 -0.32614 -0.32341 -0.32022 -0.31875 -0.31086 0.00607 0.04120 0.04974 0.06477 0.07589 0.08695 0.10890 0.11380 0.11401 0.12146 0.14448 0.14921 0.14960 0.15708 0.16267 0.16787 0.17676 0.18684 0.19581 0.20495 0.20775 0.21725 0.22277 0.23042 0.23593 0.24137 0.24938 0.26400 0.26707 0.27081 0.27600 0.27628 0.28954 0.29303 0.30721 0.32834 0.34859 0.36110 0.37968 0.42887 0.44966 0.47116 0.47698 0.48692 0.49764 0.49939 0.51059 0.51902 0.52161 0.53548 0.54263 0.55473 0.55843 0.57371 0.57611 0.58272 0.59909 0.63502 0.65947 0.67341 0.68257 0.68841 0.69669 0.70748 0.73066 0.73998 0.74911 0.76361 0.78122 0.79622 0.80681 0.81199 0.81484 0.83867 0.84407 0.86231 0.87574 0.87892 0.88240 0.89541 0.90199 0.91014 0.91623 0.92914 0.93827 0.95507 0.96034 0.97755 0.98494 0.99814 1.00206 1.00681 1.02323 1.03504 1.03671 1.04458 1.05932 1.06590 1.06784 1.07675 1.08787 1.09764 1.10537 1.11800 1.12963 1.14830 1.15573 1.16754 1.18443 1.19248 1.20291 1.22542 1.23768 1.24929 1.26175 1.27069 1.27844 1.29709 1.30644 1.31002 1.32927 1.35804 1.38727 1.39113 1.40635 1.42866 1.44452 1.47200 1.47686 1.49516 1.51420 1.53299 1.54585 1.55583 1.56439 1.57349 1.58167 1.61082 1.63222 1.63718 1.66324 1.69778 1.71443 1.75580 1.77264 1.78538 1.83491 1.84500 1.93503 1.95230 1.98702 2.07718 2.09675 2.16107 2.17747 2.19127 2.22143 2.22931 2.29186 2.31390 2.34040 2.68766 2.70833 2.73038 2.73415 2.74778 2.75150 2.75937 2.77033 2.82720 2.84452 2.86195 2.87922 2.92350 2.98114 3.06469 3.08339 3.11971 3.14850 3.16268 3.18908 3.20180 3.22807 3.24139 3.24519 3.26917 3.28159 3.29278 3.29939 3.33156 3.33595 3.37593 3.40310 3.41115 3.41673 3.42845 3.43628 3.45383 3.45990 3.47715 3.48809 3.49922 3.50361 3.52263 3.53520 3.53720 3.55609 3.57117 3.58805 3.62761 3.74105 3.77803 3.81275 3.83813 3.85303 3.89078 3.95472 4.00923 4.01848 4.03894 4.04496 4.06453 4.13399 4.13975 4.15895 4.17867 4.19329 4.20027 4.21582 4.23098 4.24058 4.30335 4.33209 4.33848 4.34978 4.38240 4.38461 4.39266 4.63101 4.63612 4.64097 4.64448 4.65862 4.74347 4.76502 4.83276 4.83622 4.84912 4.87407 4.88329 4.88962 4.90173 5.02476 5.03149 5.03989 5.04954 5.05256 5.12936 5.13900 5.14782 5.18012 5.18864 5.20297 5.22488 5.25545 5.26163 5.26649 5.27142 5.28390 5.29427 5.31211 5.33664 5.34075 5.34508 5.36293 5.36475 5.38319 5.38554 5.39616 5.40278 5.42026 5.43873 5.45564 5.45956 5.47040 5.53414 5.57182 5.58447 5.58610 5.59056 5.59886 5.60642 5.61133 5.62270 5.63354 5.66185 5.68978 5.69939 5.73661 5.74388 5.76640 5.77910 5.78742 5.82417 5.85176 5.88871 5.91618 5.92231 6.93154 6.94279 6.95356 6.96489 6.98866 6.99138 7.00498 7.00608 7.01923 7.04483 7.06301 7.09251 7.10336 7.16317 14.36043 14.36635 14.37066 14.37633 14.37942 14.38600 14.38817 14.39037 14.39335 14.39557 14.40155 14.40491 14.43591 14.44456 14.44961 14.45696 14.46652 14.47394 14.48042 14.49776 14.50488 14.66390 14.67108 14.67552 14.68211 14.68282 14.70769 14.72116 15.04933 15.05915 15.06713 15.06804 15.07389 15.08276 15.08494 49.99783 50.00330 50.00887 50.04625 50.05048 50.05386 50.08115 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 -0.769693 0.480614 0.299282 0.476726 -0.772452 0.286499 -0.880622 0.453214 0.474997 0.444986 -0.785314 0.297007 -0.765956 0.483157 0.306643 -0.775512 0.294524 0.467055 -0.839176 0.402325 0.421694 -0.00000 -0.1211 4.0448 -0.2161 4.0524 -21.0698 -55.5672 -56.1907 1.9184 1.0071 1.3099 23.2061 -11.2913 -11.9148 1.9184 1.0071 1.3099 0.3089 9.1188 -19.8806 -5.4827 -0.5463 18.2655 4.1830 21.6903 2.1776 5.7518 -437.3403 -934.7608 -391.4310 -17.5571 -6.6194 36.5552 43.4135 9.7572 -27.5878 -146.0661 -198.4650 -175.2717 30.8463 0.4086 1.9510 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF8 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3802171 RMSD=9.435e-09 Dipole=-0.0039909,0.9860966,1.2527946 Quadrupole=16.1836262,-7.1996436,-8.9839825,3.7540779,-3.9314253,-0.2697307 PG=C01[X(H14O7)] 0 -1.9237737434 0.7781845872 0.8418962783 0 -1.4672755044 1.0866604352 0.0205481262 0 -2.7064715148 1.3337502256 0.9436414262 0 2.2357146555 -0.3379854576 -0.3914598973 0 0.2707679678 0.9810285597 2.5178383685 0 0.406050077 0.116192505 2.9246442684 0 -0.2372627228 -1.3679445611 -1.954204278 0 0.6619805476 -1.4096637564 -1.5656753586 0 -0.5711309864 0.9005159017 2.0182670432 0 -0.8385047624 -1.6435757544 -1.2314843629 0 2.3031735327 -1.2387240669 -0.776187223 0 2.9907814745 -1.172985999 -1.4501838405 0 1.8632444734 1.2738795206 0.307960692 0 1.3801261775 1.1927106419 1.1641931923 0 2.5656616354 1.9199709464 0.450186331 0 -1.9737102772 -1.9196243067 0.1937075662 0 -2.8449542694 -2.2050491313 -0.1073219801 0 -2.0879459116 -0.9835329433 0.4641896751 0 -0.4097717063 1.3696488924 -1.357641353 0 0.4288244112 1.4659447075 -0.8643165809 0 -0.3821823207 0.4430265593 -1.682351938