Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 7H2O-solo/ CONF96 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:-1.2193,2.5343,1.3372;-.8386,2.2008,.4967;-.5151,3.0591,1.7297;1.4009,-.5726,.4896;-1.2094,.2465,2.8117;-1.2265,1.0816,2.2914;-.991,-1.1061,-1.6437;-.8409,-.1583,-1.4569;-2.1223,-.0541,2.814;-1.7519,-1.1392,-2.2319;1.9702,-.0083,-.0758;2.033,-.5185,-.9051;1.6422,-1.5626,-2.4326;.6831,-1.4735,-2.2685;1.8601,-2.4344,-2.087;.0739,-1.5643,1.2346;-.3918,-.9136,1.8057;-.4564,-1.6026,.429;-.146,1.4373,-.8998;.6935,1.0147,-.5873;.1102,2.026,-1.6174; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071499/Gau-39921.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071499/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CONF9 #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/ CONF96 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 2 4 4 5 5 5 7 7 7 8 11 11 12 13 13 16 16 19 19 2 3 6 19 11 16 6 9 17 8 10 14 19 12 20 13 14 15 17 18 20 21 0.9812 0.962 1.7381 1.7358 0.9808 1.8165 0.984 0.9612 1.7397 0.9777 0.9623 1.8243 1.8274 0.9757 1.714 1.8911 0.977 0.9628 0.9831 0.9652 0.9905 0.9628 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 3 6 6 9 8 8 10 7 4 4 12 11 12 12 14 4 4 17 2 2 2 8 8 20 1 1 1 5 5 5 7 7 7 8 11 11 11 12 13 13 13 16 16 16 19 19 19 19 19 19 3 6 6 9 17 17 10 14 14 19 12 20 20 13 14 15 15 17 18 18 8 20 21 20 21 21 104.5304 100.825 103.5971 104.4865 105.5638 103.833 105.7531 96.8783 120.6228 164.4049 103.0909 94.7666 96.1058 164.1448 90.9608 99.3921 104.1456 102.8864 94.6299 104.5338 118.5294 105.7833 115.9045 92.6319 114.0663 105.6978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 1 11 1 7 5 11 1 11 1 7 5 11 2 4 6 14 17 20 2 4 6 14 17 20 19 16 5 13 16 19 19 16 5 13 16 19 16 1 4 4 8 5 16 1 4 4 8 5 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 173.5082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.2335 178.1629 167.9564 179.8031 176.1323 179.8653 167.8733 180.1714 182.9625 179.6378 190.7814 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 3 3 3 6 6 6 6 6 9 9 8 8 10 10 12 12 20 20 10 14 7 7 7 4 20 4 4 4 12 12 12 11 11 1 1 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 11 11 11 11 7 7 8 8 8 11 11 11 11 11 11 11 11 12 12 5 5 5 5 19 19 19 19 19 19 16 16 16 16 13 13 13 13 16 16 16 16 8 8 19 19 19 12 12 19 19 19 19 19 19 13 13 9 17 9 17 8 20 21 8 20 21 4 18 4 18 12 15 12 15 17 18 17 18 19 19 2 20 21 13 13 2 8 21 2 8 21 14 15 -103.2687 5.7062 148.9304 -102.0947 151.9558 51.3854 -65.6129 45.806 -54.7644 -171.7628 39.508 -58.7479 149.1407 50.8848 43.9351 141.7891 156.1293 -106.0167 -150.2682 -45.2887 -54.3822 50.5973 -170.9537 -46.4035 -104.4222 5.1449 113.6364 44.4817 -51.8725 61.7252 -56.8457 -170.904 164.9782 46.4073 -67.651 9.0006 -95.5074 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 364 245 383.9264382457 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= 2.60D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 28 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00046 0.00153 0.00310 0.00334 0.00453 0.00489 0.00585 0.00719 0.00855 0.01249 0.01433 0.01513 0.01635 0.02033 0.02120 0.02535 0.03396 0.03751 0.04312 0.04349 0.04749 0.05057 0.05516 0.05742 0.05825 0.06124 0.06374 0.06487 0.06930 0.07212 0.07532 0.07995 0.08406 0.08724 0.09252 0.09672 0.10068 0.10198 0.10813 0.13099 0.15366 0.15662 0.17869 0.45076 0.48988 0.49765 0.50269 0.50411 0.50644 0.51489 0.52980 0.54860 0.54934 0.54973 0.55149 0.57156 0.62476 -1.00557703e-07 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 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 1.85814 1.82356 3.34200 3.34462 1.85484 3.50596 1.86133 1.82348 3.40150 1.85396 1.82334 3.47668 3.45438 1.84918 3.36507 3.56627 1.85070 1.82360 1.85526 1.84325 1.86686 1.82427 1.83696 1.82772 1.91294 1.83681 1.80465 1.93273 1.85794 1.74119 2.19798 2.79438 1.79336 1.64289 1.68427 2.85272 1.58770 1.90321 1.83319 1.83891 1.59547 1.83355 1.89133 1.93424 2.05182 1.62131 2.06101 1.85304 3.03551 3.09043 3.06487 2.91303 3.13046 3.01774 3.07272 2.87675 3.14698 3.27760 3.07526 3.35189 -2.20469 -0.18238 2.12618 -2.13470 2.96463 1.23038 -0.93180 0.94818 -0.78608 -2.94826 0.89234 -0.77013 2.85555 1.19308 0.87822 2.74934 2.92176 -1.49031 -2.67211 -0.84671 -0.99069 0.83470 3.00640 -0.96946 -1.73481 0.23862 2.15960 0.79609 -0.87500 0.91140 -0.96611 -3.02978 2.70555 0.82804 -1.23563 0.02729 -1.82760 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00000 0.00000 0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00002 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00013 0.00023 0.00005 -0.00041 0.00001 0.00000 0.00054 -0.00003 0.00001 0.00043 0.00056 -0.00001 -0.00041 0.00023 -0.00002 -0.00000 -0.00004 0.00003 0.00005 -0.00000 0.00001 0.00035 -0.00009 0.00006 -0.00014 0.00007 -0.00000 0.00001 0.00013 0.00006 -0.00005 -0.00008 0.00000 0.00008 0.00029 0.00002 0.00005 0.00001 -0.00010 0.00006 -0.00006 -0.00029 0.00045 0.00005 -0.00030 0.00004 -0.00018 0.00023 -0.00016 -0.00048 0.00001 0.00017 -0.00006 0.00022 -0.00017 0.00026 -0.00028 0.00015 -0.00041 -0.00034 -0.00052 -0.00045 0.00006 0.00016 -0.00003 -0.00000 0.00010 -0.00009 0.00022 0.00034 0.00026 0.00038 -0.00006 -0.00007 -0.00005 -0.00006 -0.00010 -0.00004 -0.00008 -0.00002 -0.00013 0.00002 -0.00001 -0.00031 -0.00031 -0.00045 -0.00036 0.00010 0.00018 0.00053 0.00005 0.00012 0.00047 0.00011 -0.00005 -0.00001 0.00001 -0.00008 0.00012 -0.00001 0.00012 0.00001 0.00000 0.00008 -0.00001 0.00000 0.00035 0.00015 0.00001 -0.00010 -0.00016 -0.00002 -0.00000 0.00001 0.00001 0.00001 0.00000 -0.00003 -0.00010 0.00015 -0.00002 -0.00031 0.00014 -0.00001 0.00002 0.00007 0.00001 -0.00002 0.00004 0.00002 -0.00005 0.00009 0.00005 0.00004 0.00006 0.00005 0.00002 -0.00015 -0.00000 0.00024 -0.00009 -0.00008 0.00002 0.00025 -0.00009 0.00018 -0.00001 0.00029 -0.00005 -0.00014 -0.00001 0.00007 0.00019 0.00014 -0.00018 0.00005 0.00005 0.00003 0.00003 0.00018 0.00030 0.00006 -0.00002 0.00011 -0.00013 -0.00021 -0.00037 -0.00031 -0.00047 -0.00011 -0.00005 -0.00013 -0.00006 0.00014 0.00017 0.00016 0.00019 -0.00014 -0.00006 0.00030 0.00024 0.00018 -0.00025 -0.00028 -0.00013 0.00002 0.00011 -0.00015 0.00000 0.00009 0.00024 0.00016 -0.00001 0.00001 -0.00021 0.00035 0.00004 -0.00029 0.00002 0.00000 0.00062 -0.00004 0.00001 0.00078 0.00071 0.00001 -0.00050 0.00008 -0.00005 -0.00000 -0.00003 0.00005 0.00006 -0.00000 -0.00002 0.00025 0.00007 0.00004 -0.00045 0.00020 -0.00001 0.00002 0.00020 0.00007 -0.00007 -0.00004 0.00002 0.00003 0.00037 0.00007 0.00008 0.00007 -0.00005 0.00008 -0.00022 -0.00029 0.00069 -0.00004 -0.00039 0.00005 0.00008 0.00013 0.00003 -0.00049 0.00030 0.00012 -0.00020 0.00021 -0.00010 0.00045 -0.00014 -0.00003 -0.00036 -0.00029 -0.00049 -0.00041 0.00024 0.00046 0.00004 -0.00002 0.00020 -0.00022 0.00001 -0.00003 -0.00004 -0.00008 -0.00017 -0.00011 -0.00018 -0.00012 0.00004 0.00013 0.00007 0.00017 -0.00027 -0.00003 0.00029 -0.00007 -0.00013 -0.00069 -0.00064 -0.00003 0.00020 0.00064 -0.00010 0.00013 0.00056 0.00035 0.00012 1.85813 1.82357 3.34180 3.34497 1.85488 3.50567 1.86135 1.82348 3.40212 1.85392 1.82334 3.47746 3.45509 1.84919 3.36456 3.56634 1.85066 1.82360 1.85523 1.84329 1.86691 1.82427 1.83695 1.82797 1.91301 1.83685 1.80420 1.93293 1.85794 1.74121 2.19817 2.79445 1.79329 1.64284 1.68429 2.85275 1.58807 1.90328 1.83327 1.83898 1.59543 1.83363 1.89112 1.93395 2.05252 1.62128 2.06063 1.85309 3.03558 3.09057 3.06489 2.91254 3.13076 3.01786 3.07252 2.87696 3.14688 3.27805 3.07511 3.35186 -2.20505 -0.18267 2.12569 -2.13512 2.96487 1.23084 -0.93176 0.94816 -0.78588 -2.94848 0.89235 -0.77016 2.85550 1.19300 0.87805 2.74923 2.92158 -1.49043 -2.67206 -0.84658 -0.99062 0.83487 3.00613 -0.96949 -1.73452 0.23855 2.15947 0.79539 -0.87564 0.91137 -0.96590 -3.02914 2.70544 0.82817 -1.23507 0.02764 -1.82749 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000008 0.001023 0.000303 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.021486e-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 2 4 4 5 5 5 7 7 7 8 11 11 12 13 13 16 16 19 19 2 3 6 19 11 16 6 9 17 8 10 14 19 12 20 13 14 15 17 18 20 21 0.9833 0.965 1.7685 1.7699 0.9815 1.8553 0.985 0.9649 1.8 0.9811 0.9649 1.8398 1.828 0.9785 1.7807 1.8872 0.9793 0.965 0.9818 0.9754 0.9879 0.9654 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 3 6 6 9 8 8 10 7 4 4 12 11 12 12 14 4 4 17 2 2 2 8 8 20 1 1 1 5 5 5 7 7 7 8 11 11 11 12 13 13 13 16 16 16 19 19 19 19 19 19 3 6 6 9 17 17 10 14 14 19 12 20 20 13 14 15 15 17 18 18 8 20 21 20 21 21 105.2503 104.7208 109.6037 105.2416 103.3988 110.7372 106.4523 99.7627 125.9348 160.1061 102.7519 94.1306 96.5016 163.4488 90.9684 109.046 105.0341 105.3618 91.414 105.0547 108.3653 110.8239 117.5608 92.8943 118.0873 106.1713 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 1 11 1 7 5 11 1 11 1 7 5 2 4 6 14 17 20 2 4 6 14 17 19 16 5 13 16 19 19 16 5 13 16 16 1 4 4 8 5 16 1 4 4 8 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 173.9218 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.0688 175.6039 166.9042 179.362 172.9037 176.0541 164.8257 180.3087 187.7928 176.1992 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 2 2 3 3 3 3 3 6 6 6 6 6 9 9 8 8 10 10 12 12 20 20 10 14 7 7 7 4 20 4 4 4 12 12 12 11 1 1 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 11 11 11 11 7 7 8 8 8 11 11 11 11 11 11 11 11 12 5 5 5 5 19 19 19 19 19 19 16 16 16 16 13 13 13 13 16 16 16 16 8 8 19 19 19 12 12 19 19 19 19 19 19 13 9 17 9 17 8 20 21 8 20 21 4 18 4 18 12 15 12 15 17 18 17 18 19 19 2 20 21 13 13 2 8 21 2 8 21 14 -126.3192 -10.4496 121.8209 -122.3095 169.8611 70.4955 -53.388 54.3265 -45.0391 -168.9226 51.1272 -44.125 163.6109 68.3587 50.3184 157.5258 167.4043 -85.3883 -153.1004 -48.5131 -56.7624 47.8249 172.254 -55.546 -99.397 13.6719 123.736 45.6124 -50.1337 52.2194 -55.3538 -173.5934 155.0165 47.4432 -70.7963 1.5636 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0179916161 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:-1.2193,2.5343,1.3372;-.8386,2.2008,.4967;-.5151,3.0591,1.7297;1.4009,-.5725,.4896;-1.2094,.2466,2.8117;-1.2265,1.0816,2.2914;-.991,-1.1061,-1.6437;-.8409,-.1583,-1.4569;-2.1223,-.0541,2.814;-1.7519,-1.1392,-2.2319;1.9701,-.0083,-.0758;2.033,-.5185,-.9051;1.6422,-1.5626,-2.4326;.6831,-1.4735,-2.2685;1.8601,-2.4344,-2.087;.0739,-1.5643,1.2346;-.3918,-.9136,1.8057;-.4564,-1.6026,.429;-.146,1.4374,-.8998;.6935,1.0147,-.5872;.1102,2.026,-1.6174; 0.000000 0.981157 0.000000 0.961952 1.536756 0.000000 4.151719 3.564711 4.289300 0.000000 2.721799 3.052233 3.092497 3.588447 0.000000 1.738100 2.150401 2.175426 3.589735 0.984024 0.000000 4.710726 3.942126 5.381031 3.249123 4.661370 4.508490 0.000000 3.898802 3.063000 4.540076 2.997679 4.303629 3.966853 0.977667 0.000000 3.113911 3.478901 3.667613 4.252620 0.961163 1.537963 4.717824 4.460268 0.000000 5.149454 4.408491 5.903343 4.203294 5.258588 5.066342 0.962307 1.546841 5.174531 0.000000 4.316734 3.618998 4.341114 0.980814 4.302551 4.124331 3.525902 3.135586 5.010090 4.447628 0.000000 4.992475 4.195888 5.121897 1.532159 4.991271 4.837562 3.167825 2.948401 5.595848 4.058418 0.975708 0.000000 6.259784 5.375753 6.583253 3.094797 6.237612 6.126801 2.786450 3.014896 6.631295 3.426260 2.842239 1.891123 0.000000 5.716933 4.843834 6.161655 2.988945 5.687602 5.564875 1.824295 2.170504 5.976363 2.458163 2.934491 2.143109 0.977038 0.000000 6.774674 5.953463 7.098409 3.211856 6.372319 6.407768 3.176380 3.587869 6.748682 3.839914 3.153275 2.257790 0.962810 1.530162 0.000000 4.298977 3.943720 4.686982 1.816479 2.722715 3.131825 3.102931 3.171374 3.098096 3.940852 2.780983 3.083812 3.988474 3.556782 3.870444 0.000000 3.576657 3.407769 3.975395 2.250000 1.739670 2.216616 3.506342 3.378895 2.179418 4.266469 3.152536 3.658444 4.745723 4.250645 4.747301 0.983060 0.000000 4.303608 3.823169 4.840143 2.124684 3.108686 3.356561 2.197312 2.406327 3.295670 2.995522 2.946964 3.025209 3.548840 2.931096 3.519639 0.965212 1.540869 0.000000 2.712891 1.735758 3.111372 2.891889 4.040358 3.387931 2.781491 1.827370 4.463522 3.315406 2.692029 2.927972 3.814032 3.321734 4.519318 3.689662 3.592684 3.332156 0.000000 3.109949 2.220188 3.317913 2.044348 3.970417 3.460887 2.907171 2.118160 4.543120 3.650233 1.714049 2.060520 3.308781 3.002996 3.937836 3.217778 3.259249 3.034020 0.990503 0.000000 3.279608 2.323826 3.558266 3.585785 4.952275 4.237636 3.320167 2.387746 5.380386 3.723350 3.158257 3.267840 3.986203 3.605403 4.814356 4.585308 4.539945 4.204202 0.962839 1.556993 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:-2.782,-1.3644,-.007;-1.8205,-1.558,.02;-3.0413,-1.5558,-.9133;.5406,.7753,-1.2794;-2.7285,1.3554,.0819;-2.7672,.3725,.0557;1.3911,-.0567,1.744;.8362,-.7267,1.2979;-2.9676,1.5814,.985;1.5248,-.3824,2.6396;.9225,.0042,-1.7501;1.8293,-.0456,-1.3934;3.3363,-.0638,-.2511;2.7593,-.0677,.5373;3.6102,.8552,-.3377;-.0833,1.9813,-.0728;-1.039,1.7588,-.0145;.3145,1.5422,.6891;-.0916,-1.7058,.0651;.2453,-1.1597,-.6895;.2587,-2.5912,-.0773; 1.6504892 0.7918920 0.7061580 -19.13012 -19.12793 -19.12308 -19.12306 -19.12166 -19.11573 -19.11511 -1.03105 -1.02082 -1.01609 -1.01173 -1.00922 -0.99941 -0.99341 -0.54781 -0.53688 -0.53119 -0.53009 -0.52781 -0.52291 -0.52086 -0.42788 -0.42524 -0.41285 -0.40373 -0.39861 -0.39147 -0.37958 -0.33100 -0.32623 -0.32403 -0.32215 -0.32088 -0.31948 -0.31361 0.00677 0.03902 0.05550 0.06259 0.08006 0.08977 0.10469 0.11372 0.12549 0.13372 0.13517 0.13964 0.15174 0.16172 0.17331 0.17724 0.18727 0.18905 0.19357 0.19430 0.20702 0.21408 0.21893 0.22795 0.23795 0.24349 0.24825 0.25934 0.26466 0.27232 0.27364 0.28609 0.29116 0.29219 0.30166 0.36153 0.38004 0.40966 0.41979 0.45355 0.47124 0.47972 0.49697 0.51020 0.51701 0.54101 0.55246 0.55714 0.57037 0.58202 0.59861 0.60674 0.62229 0.64804 0.66366 0.66776 0.92336 0.92707 0.94303 0.96159 0.97253 0.98589 0.99178 1.00932 1.02751 1.02799 1.03860 1.04354 1.04957 1.06284 1.07559 1.08607 1.09928 1.10874 1.11752 1.14169 1.15841 1.19923 1.23172 1.25551 1.27416 1.27894 1.28962 1.30180 1.31846 1.32295 1.34128 1.36027 1.37546 1.39246 1.39905 1.42017 1.43450 1.44290 1.45939 1.47280 1.48506 1.54901 1.57074 1.58296 1.61126 1.61355 1.62616 1.65213 1.69614 1.72620 1.73651 1.75222 1.75450 1.78257 1.80177 1.83269 2.01783 2.02824 2.02886 2.04587 2.06079 2.12727 2.25247 2.27838 2.31149 2.32076 2.35825 2.38733 2.42877 2.47616 2.54170 2.58244 2.59587 2.61240 2.64142 2.64777 2.70565 2.72340 2.73707 2.74873 2.77161 2.78955 2.79760 2.83360 3.07465 3.07813 3.08945 3.09695 3.10025 3.11895 3.12311 3.12978 3.14224 3.15849 3.16990 3.18185 3.19303 3.21144 3.28840 3.30560 3.32407 3.32869 3.33258 3.35385 3.38135 3.67878 3.69017 3.71184 3.71782 3.73127 3.74795 3.78170 3.90372 3.90452 3.92158 3.92359 3.94246 3.94584 3.95374 4.99918 5.00376 5.01380 5.01903 5.04577 5.05165 5.10595 5.34786 5.38926 5.39185 5.41937 5.45143 5.46917 5.47248 5.65492 5.65815 5.66865 5.67938 5.68950 5.72155 5.73875 49.87626 49.88289 49.89402 49.90452 49.92591 49.93682 49.97983 1-A. 0.6527 -3.7733 4.4003 5.8332 -54.1671 -47.7408 -45.0387 4.3280 5.6036 4.8676 -5.1849 1.2414 3.9435 4.3280 5.6036 4.8676 -4.2358 -46.2200 43.0993 13.3193 25.5930 5.6277 -4.5898 -5.7085 1.6204 -25.3934 -1392.0746 -477.9809 -277.4053 105.7901 19.5359 -8.1523 27.3151 53.1712 -8.8207 -286.6199 -213.4673 -120.1310 47.3622 0.6678 -9.2854 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:-1.3881,2.4299,1.252;-.8557,2.1789,.4643;-.9163,3.1708,1.6516;1.4607,-.5984,.464;-1.1971,.2124,2.8699;-1.2992,1.0239,2.321;-.943,-1.0086,-1.5086;-.7775,-.0455,-1.4222;-2.0962,-.0577,3.093;-1.8043,-1.1009,-1.9336;2.0837,-.0904,-.0992;2.1091,-.6177,-.9232;1.6201,-1.6332,-2.4368;.6712,-1.5406,-2.213;1.8264,-2.5616,-2.2732;.0196,-1.5687,1.1152;-.4407,-.9647,1.7374;-.4576,-1.4733,.2699;.0184,1.5244,-.9286;.8481,1.0716,-.6415;.276,2.1418,-1.6246; 0.000000 0.983288 0.000000 0.964986 1.548296 0.000000 4.231612 3.616464 4.611649 0.000000 2.751617 3.125808 3.211745 3.675517 0.000000 1.768512 2.231202 2.281227 3.700944 0.984975 0.000000 4.431897 3.749668 5.239722 3.136342 4.552563 4.350099 0.000000 3.694759 2.917668 4.451048 2.978710 4.320225 3.927754 0.981071 0.000000 3.174727 3.667634 3.727313 4.455977 0.964944 1.549522 4.838253 4.703874 0.000000 4.773578 4.172115 5.647037 4.081727 5.016593 4.782377 0.964868 1.558736 5.142000 0.000000 4.497816 3.755929 4.764522 0.981541 4.435174 4.306130 3.462666 3.152553 5.259575 4.416117 0.000000 5.123353 4.305309 5.489535 1.531334 5.099710 4.983529 3.132209 2.984771 5.841924 4.070488 0.978543 0.000000 6.258155 5.392392 6.799025 3.083932 6.285171 6.182137 2.796641 3.049392 6.846328 3.501855 2.838904 1.887187 0.000000 5.657826 4.830507 6.297016 2.945707 5.691999 5.569197 1.839778 2.226974 6.165342 2.529681 2.926825 2.140812 0.979350 0.000000 6.904655 6.095877 7.469056 3.388203 6.579325 6.612975 3.265893 3.719605 7.103023 3.928232 3.301384 2.383547 0.965009 1.542941 0.000000 4.241285 3.903084 4.860664 1.855273 2.780524 3.148704 2.850332 3.064956 3.266755 3.583372 2.814317 3.070041 3.896451 3.391499 3.966307 0.000000 3.557557 3.416916 4.163617 2.317528 1.799997 2.243179 3.284937 3.307844 2.324030 3.918477 3.241923 3.701427 4.702976 4.144149 4.875964 0.981761 0.000000 4.130962 3.678959 4.866926 2.117253 3.185619 3.339326 1.901145 2.236995 3.557974 2.609116 2.916621 2.956907 3.415913 2.728253 3.587244 0.975404 1.553297 0.000000 2.748253 1.769897 3.200286 2.919923 4.198511 3.542131 2.770690 1.827979 4.811264 3.350224 2.749739 2.993282 3.848462 3.386740 4.666086 3.707343 3.676187 3.263307 0.000000 3.229608 2.313359 3.574631 2.094318 4.153391 3.659145 2.878711 2.121277 4.887813 3.663884 1.780716 2.126761 3.336922 3.053596 4.101174 3.277677 3.386236 3.001955 0.987898 0.000000 3.335682 2.376038 3.635101 3.643373 5.108139 4.393051 3.380046 2.436206 5.720252 3.864996 3.252228 3.386268 4.088633 3.749994 4.994636 4.619501 4.633281 4.146825 0.965363 1.561758 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:-2.7586,-1.334,.1091;-1.8081,-1.564,.0059;-3.1978,-1.7198,-.6586;.6415,.7525,-1.3027;-2.764,1.4107,-.0866;-2.8088,.4302,-.003;1.1728,-.0318,1.6872;.7113,-.7796,1.2509;-3.2136,1.7527,.6957;1.1292,-.2002,2.6362;1.0948,.0207,-1.7742;1.972,-.0046,-1.3412;3.357,-.0162,-.0594;2.7048,.0255,.67;3.7909,.8457,-.0568;-.0296,1.9103,-.0177;-.9991,1.7558,-.0093;.3219,1.3538,.7021;-.0549,-1.7967,-.0606;.3442,-1.2546,-.7837;.2718,-2.6962,-.1874; 1.6528736 0.7927162 0.7003909 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 2.82D-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 2.56790826e-01 -1.48452869e+00 1.73120285e+00 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 -0.003006043 0.000121728 0.001937123 0.001232272 -0.001096224 -0.003095299 0.002045122 0.002806132 0.001578813 -0.000921893 -0.000909072 0.001408911 0.002507270 -0.000910075 0.001641748 0.000042273 0.002122928 -0.000918245 0.001824515 -0.002396211 0.002152111 0.000280717 0.002868471 0.000677719 -0.004157182 -0.001533667 0.001040396 -0.002058637 -0.000445704 -0.001631076 0.002145960 0.001510747 0.001287826 0.000520667 -0.001099238 -0.002399742 0.002422052 0.001249108 -0.000530771 -0.003534433 0.000460794 0.000603272 0.001421214 -0.002669636 0.000007541 0.003077160 -0.001831266 0.000775167 -0.001011239 0.001204041 0.001509114 -0.001988919 -0.000397857 -0.004442829 -0.001884813 -0.000808159 0.000609977 0.000797284 -0.000126352 -0.000103928 0.000246654 0.001879512 -0.002107829 0.004442829 0.001824741 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.359160274876 -535.359160769676 -0.000000494801 -535.359160767488 0.000000002188 -535.359160776686 -0.000000009198 -535.359160776758 -0.000000000072 -535.359160776766 -0.000000000008 -535.359160777 6 5.335099708960e+02 -2.031968050009e+03 5.800625511735e+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) PT5827.100S Mon Apr 24 20:08:48 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 -0.748128 0.436225 0.315739 0.376941 -0.761250 0.431427 -0.733270 0.384940 0.316694 0.346459 -0.758456 0.372712 -0.693184 0.389643 0.308462 -0.752748 0.437129 0.333455 -0.751784 0.418138 0.330857 0.00000 -19.13248 -19.13159 -19.12397 -19.12390 -19.12154 -19.11462 -19.11125 -1.03014 -1.01895 -1.01424 -1.01062 -1.00657 -0.99866 -0.99023 -0.55129 -0.53741 -0.53264 -0.52951 -0.52754 -0.52198 -0.51668 -0.42868 -0.42501 -0.40791 -0.40442 -0.39692 -0.38774 -0.37536 -0.33281 -0.32819 -0.32409 -0.32166 -0.32083 -0.31842 -0.31159 0.00717 0.03933 0.05524 0.06292 0.07722 0.09017 0.10694 0.11268 0.12624 0.13220 0.13483 0.13971 0.14946 0.16505 0.17088 0.17406 0.18434 0.19083 0.19246 0.20157 0.21131 0.21298 0.22192 0.22837 0.23356 0.23933 0.25709 0.26086 0.26492 0.26813 0.27084 0.27761 0.28747 0.28871 0.30524 0.34343 0.35402 0.39638 0.41830 0.45040 0.46626 0.47871 0.49895 0.50887 0.51595 0.53472 0.54821 0.55470 0.57026 0.58819 0.59700 0.60089 0.60849 0.63668 0.65369 0.67553 0.92819 0.94430 0.95823 0.96537 0.97803 0.98408 0.99557 1.01252 1.02498 1.02711 1.03286 1.05221 1.05648 1.06003 1.07908 1.08334 1.09173 1.10509 1.10674 1.12777 1.14219 1.20851 1.23352 1.25145 1.25695 1.26988 1.29206 1.29890 1.30106 1.32474 1.33867 1.34891 1.37681 1.38471 1.39287 1.41114 1.42570 1.43774 1.44640 1.46259 1.49566 1.54367 1.56824 1.59218 1.59739 1.61978 1.63666 1.63825 1.70260 1.72920 1.74298 1.74852 1.75782 1.78174 1.80453 1.84502 2.01941 2.02547 2.02738 2.04219 2.05202 2.20609 2.25270 2.26969 2.29843 2.30781 2.33821 2.34171 2.37495 2.44743 2.52525 2.55488 2.56898 2.57888 2.60144 2.63435 2.68342 2.69603 2.71977 2.74570 2.76437 2.76909 2.77786 2.82483 3.07187 3.08400 3.08626 3.09702 3.09989 3.10292 3.12375 3.13615 3.14764 3.15546 3.16546 3.18303 3.18795 3.20310 3.28555 3.30420 3.31328 3.32094 3.33468 3.34563 3.37813 3.67861 3.69242 3.70395 3.71211 3.72438 3.74719 3.77082 3.89588 3.90070 3.90680 3.92928 3.93307 3.93689 3.94889 4.98954 4.99586 5.00683 5.02772 5.04338 5.05560 5.07741 5.33200 5.37182 5.38326 5.40496 5.45634 5.46826 5.48250 5.63904 5.64694 5.65498 5.66631 5.67793 5.71090 5.74642 49.86901 49.87393 49.88587 49.90770 49.91693 49.92608 49.97389 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 -0.751025 0.431954 0.321879 0.362899 -0.759383 0.425981 -0.723268 0.377461 0.320834 0.351585 -0.734993 0.370744 -0.706112 0.386359 0.315608 -0.785250 0.428979 0.367771 -0.733109 0.396757 0.334330 -0.00000 -1.42950926e-01 -1.66789595e+00 1.89750103e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3633 -4.2394 4.8230 6.4316 -46.9903 -45.3747 -46.6115 5.5435 5.2115 6.4936 -0.6648 0.9508 -0.2860 5.5435 5.2115 6.4936 -18.4127 -50.7471 46.8551 2.0132 26.6425 6.4351 -2.7027 -4.3021 -0.6993 -22.1448 -1205.8590 -454.6377 -269.8369 124.5205 4.6480 -6.3872 31.5651 49.6560 -2.3951 -248.2205 -246.2237 -126.5968 69.6273 -0.6310 -3.8384 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3591608 4.311E-9 1.476E-5 -3.5031699,6.8678641,-3.3646943,3.1910485,0.5738895,3.1319673 C01 [X(H14O7)] -1.7578798 0.9453409 -1.5553171 -0.000011297 0.000001122 0.000014172 0.000009483 -0.000013646 0.000008368 0.000006342 0.000018581 -0.000011729 0.000005167 -0.000002163 0.000006285 -0.000008094 -0.000008629 0.000032296 0.000006778 0.000002958 -0.000041066 -0.000021172 0.000010115 0.000008052 0.000006358 -0.000010884 -0.000003417 -0.000012432 0.000011606 0.000005999 -0.000004083 -0.000002077 -0.000002055 -0.000016606 0.000002770 0.000018415 0.000011501 -0.000000671 -0.000032044 -0.000018016 -0.000005487 0.000026697 0.000026046 -0.000013259 -0.000013497 0.000006893 -0.000005899 0.000003656 0.000011532 -0.000002498 0.000006796 -0.000001779 0.000018161 -0.000004600 -0.000015163 -0.000005419 -0.000010680 0.000000299 0.000044394 0.000003682 0.000015766 -0.000023324 0.000005514 0.000002476 -0.000015752 -0.000020844 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:-1.3881,2.4299,1.252;-.8557,2.1789,.4643;-.9163,3.1708,1.6516;1.4607,-.5984,.464;-1.1971,.2124,2.8699;-1.2992,1.0239,2.321;-.943,-1.0086,-1.5086;-.7775,-.0455,-1.4222;-2.0962,-.0577,3.093;-1.8043,-1.1009,-1.9336;2.0837,-.0904,-.0992;2.1091,-.6177,-.9232;1.6201,-1.6332,-2.4368;.6712,-1.5406,-2.213;1.8264,-2.5616,-2.2732;.0196,-1.5687,1.1152;-.4407,-.9647,1.7374;-.4576,-1.4733,.2699;.0184,1.5244,-.9286;.8481,1.0716,-.6415;.276,2.1418,-1.6246; Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 7H2O-solo/ CONF96 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:-1.3881,2.4299,1.252;-.8557,2.1789,.4643;-.9163,3.1708,1.6516;1.4607,-.5984,.464;-1.1971,.2124,2.8699;-1.2992,1.0239,2.321;-.943,-1.0086,-1.5086;-.7775,-.0455,-1.4222;-2.0962,-.0577,3.093;-1.8043,-1.1009,-1.9336;2.0837,-.0904,-.0992;2.1091,-.6177,-.9232;1.6201,-1.6332,-2.4368;.6712,-1.5406,-2.213;1.8264,-2.5616,-2.2732;.0196,-1.5687,1.1152;-.4407,-.9647,1.7374;-.4576,-1.4733,.2699;.0184,1.5244,-.9286;.8481,1.0716,-.6415;.276,2.1418,-1.6246; Optimization 7H2O-solo/ CONF96 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/CONF96/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 2 4 4 5 5 5 7 7 7 8 11 11 12 13 13 16 16 19 19 2 3 6 19 11 16 6 9 17 8 10 14 19 12 20 13 14 15 17 18 20 21 0.9833 0.965 1.7685 1.7699 0.9815 1.8553 0.985 0.9649 1.8 0.9811 0.9649 1.8398 1.828 0.9785 1.7807 1.8872 0.9793 0.965 0.9818 0.9754 0.9879 0.9654 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 3 6 6 9 8 8 10 7 4 4 12 11 12 12 14 4 4 17 2 2 2 8 8 20 1 1 1 5 5 5 7 7 7 8 11 11 11 12 13 13 13 16 16 16 19 19 19 19 19 19 3 6 6 9 17 17 10 14 14 19 12 20 20 13 14 15 15 17 18 18 8 20 21 20 21 21 105.2503 104.7208 109.6037 105.2416 103.3988 110.7372 106.4523 99.7627 125.9348 160.1061 102.7519 94.1306 96.5016 163.4488 90.9684 109.046 105.0341 105.3618 91.414 105.0547 108.3653 110.8239 117.5608 92.8943 118.0873 106.1713 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 1 11 1 7 5 11 1 11 1 7 5 11 2 4 6 14 17 20 2 4 6 14 17 20 19 16 5 13 16 19 19 16 5 13 16 19 16 1 4 4 8 5 16 1 4 4 8 5 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 173.9218 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.0688 175.6039 166.9042 179.362 172.9037 176.0541 164.8257 180.3087 187.7928 176.1992 192.0492 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 3 3 3 6 6 6 6 6 9 9 8 8 10 10 12 12 20 20 10 14 7 7 7 4 20 4 4 4 12 12 12 11 11 1 1 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 11 11 11 11 7 7 8 8 8 11 11 11 11 11 11 11 11 12 12 5 5 5 5 19 19 19 19 19 19 16 16 16 16 13 13 13 13 16 16 16 16 8 8 19 19 19 12 12 19 19 19 19 19 19 13 13 9 17 9 17 8 20 21 8 20 21 4 18 4 18 12 15 12 15 17 18 17 18 19 19 2 20 21 13 13 2 8 21 2 8 21 14 15 -126.3192 -10.4496 121.8209 -122.3095 169.8611 70.4955 -53.388 54.3265 -45.0391 -168.9226 51.1272 -44.125 163.6109 68.3587 50.3184 157.5258 167.4043 -85.3883 -153.1004 -48.5131 -56.7624 47.8249 172.254 -55.546 -99.397 13.6719 123.736 45.6124 -50.1337 52.2194 -55.3538 -173.5934 155.0165 47.4432 -70.7963 1.5636 -104.7139 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00026 0.00037 0.00047 0.00143 0.00184 0.00215 0.00240 0.00313 0.00366 0.00389 0.00468 0.00552 0.00603 0.00623 0.00729 0.00853 0.00870 0.01010 0.01020 0.01140 0.01254 0.01365 0.01437 0.01453 0.01546 0.01621 0.01654 0.01734 0.01790 0.01846 0.01880 0.01907 0.01978 0.03140 0.03827 0.04824 0.05404 0.06415 0.06600 0.06887 0.07480 0.08366 0.16409 0.41091 0.44058 0.44421 0.45063 0.46119 0.46503 0.46706 0.46772 0.47463 0.52639 0.52682 0.52728 0.52730 0.52820 Angle between quadratic step and forces= 64.29 degrees. 1 2 3 0.00132606 0.00000163 0.00000000 0.00000188 0.00000053 0.00000053 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 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 1.85814 1.82356 3.34200 3.34462 1.85484 3.50596 1.86133 1.82348 3.40150 1.85396 1.82334 3.47668 3.45438 1.84918 3.36507 3.56627 1.85070 1.82360 1.85526 1.84325 1.86686 1.82427 1.83696 1.82772 1.91294 1.83681 1.80465 1.93273 1.85794 1.74119 2.19798 2.79438 1.79336 1.64289 1.68427 2.85272 1.58770 1.90321 1.83319 1.83891 1.59547 1.83355 1.89133 1.93424 2.05182 1.62131 2.06101 1.85304 3.03551 3.09043 3.06487 2.91303 3.13046 3.01774 3.07272 2.87675 3.14698 3.27760 3.07526 3.35189 -2.20469 -0.18238 2.12618 -2.13470 2.96463 1.23038 -0.93180 0.94818 -0.78608 -2.94826 0.89234 -0.77013 2.85555 1.19308 0.87822 2.74934 2.92176 -1.49031 -2.67211 -0.84671 -0.99069 0.83470 3.00640 -0.96946 -1.73481 0.23862 2.15960 0.79609 -0.87500 0.91140 -0.96611 -3.02978 2.70555 0.82804 -1.23563 0.02729 -1.82760 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00000 0.00000 0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00002 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 -0.00029 0.00047 0.00001 -0.00011 0.00005 0.00002 0.00077 -0.00002 0.00001 0.00214 0.00094 0.00007 -0.00122 -0.00087 -0.00013 0.00000 -0.00002 0.00004 0.00011 -0.00000 -0.00005 0.00065 0.00162 -0.00006 -0.00183 0.00131 -0.00003 0.00002 0.00076 0.00078 0.00003 0.00022 0.00018 -0.00051 0.00085 -0.00026 0.00009 0.00089 0.00056 -0.00001 -0.00045 -0.00057 0.00305 -0.00069 -0.00220 0.00002 0.00028 -0.00004 0.00120 -0.00069 0.00008 -0.00018 -0.00010 -0.00002 -0.00012 0.00053 0.00003 -0.00090 0.00054 0.00129 -0.00054 0.00022 0.00081 0.00194 -0.00006 -0.00139 -0.00026 -0.00226 -0.00142 -0.00231 -0.00193 -0.00282 -0.00177 -0.00198 -0.00158 -0.00178 -0.00052 -0.00036 -0.00033 -0.00017 -0.00080 0.00007 0.00189 0.00092 -0.00000 -0.00453 -0.00481 -0.00023 0.00032 0.00283 -0.00017 0.00038 0.00290 0.00514 0.00477 -0.00003 0.00002 -0.00029 0.00047 0.00001 -0.00011 0.00005 0.00002 0.00077 -0.00002 0.00001 0.00214 0.00094 0.00007 -0.00122 -0.00087 -0.00013 0.00000 -0.00002 0.00004 0.00011 -0.00000 -0.00005 0.00065 0.00162 -0.00006 -0.00183 0.00131 -0.00003 0.00002 0.00076 0.00078 0.00003 0.00022 0.00018 -0.00051 0.00085 -0.00026 0.00009 0.00089 0.00056 -0.00001 -0.00045 -0.00057 0.00305 -0.00069 -0.00220 0.00002 0.00028 -0.00004 0.00120 -0.00069 0.00008 -0.00018 -0.00010 -0.00002 -0.00012 0.00053 0.00003 -0.00090 0.00054 0.00129 -0.00054 0.00022 0.00081 0.00194 -0.00006 -0.00139 -0.00026 -0.00226 -0.00142 -0.00231 -0.00193 -0.00282 -0.00177 -0.00198 -0.00158 -0.00178 -0.00052 -0.00036 -0.00033 -0.00017 -0.00080 0.00007 0.00189 0.00092 -0.00000 -0.00453 -0.00481 -0.00023 0.00032 0.00283 -0.00017 0.00038 0.00290 0.00514 0.00477 1.85811 1.82358 3.34172 3.34509 1.85485 3.50585 1.86138 1.82350 3.40227 1.85393 1.82334 3.47882 3.45532 1.84925 3.36385 3.56540 1.85057 1.82361 1.85524 1.84328 1.86696 1.82427 1.83692 1.82837 1.91456 1.83676 1.80282 1.93404 1.85791 1.74121 2.19874 2.79516 1.79339 1.64311 1.68445 2.85221 1.58854 1.90295 1.83328 1.83980 1.59603 1.83354 1.89088 1.93367 2.05487 1.62062 2.05882 1.85306 3.03579 3.09039 3.06607 2.91234 3.13054 3.01756 3.07263 2.87673 3.14686 3.27813 3.07528 3.35099 -2.20415 -0.18109 2.12564 -2.13449 2.96544 1.23232 -0.93186 0.94679 -0.78634 -2.95051 0.89092 -0.77244 2.85362 1.19026 0.87645 2.74736 2.92018 -1.49209 -2.67263 -0.84707 -0.99102 0.83453 3.00559 -0.96939 -1.73292 0.23954 2.15960 0.79155 -0.87981 0.91117 -0.96579 -3.02694 2.70538 0.82842 -1.23273 0.03243 -1.82284 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000008 0.005226 0.001326 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.278316e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 383.0454445923 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) -0.0178021238 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.983288 0.000000 0.964986 1.548296 0.000000 4.231612 3.616464 4.611649 0.000000 2.751617 3.125808 3.211745 3.675517 0.000000 1.768512 2.231202 2.281227 3.700944 0.984975 0.000000 4.431897 3.749668 5.239722 3.136342 4.552563 4.350099 0.000000 3.694759 2.917668 4.451048 2.978710 4.320225 3.927754 0.981071 0.000000 3.174727 3.667634 3.727313 4.455977 0.964944 1.549522 4.838253 4.703874 0.000000 4.773578 4.172115 5.647037 4.081727 5.016593 4.782377 0.964868 1.558736 5.142000 0.000000 4.497816 3.755929 4.764522 0.981541 4.435174 4.306130 3.462666 3.152553 5.259575 4.416117 0.000000 5.123353 4.305309 5.489535 1.531334 5.099710 4.983529 3.132209 2.984771 5.841924 4.070488 0.978543 0.000000 6.258155 5.392392 6.799025 3.083932 6.285171 6.182137 2.796641 3.049392 6.846328 3.501855 2.838904 1.887187 0.000000 5.657826 4.830507 6.297016 2.945707 5.691999 5.569197 1.839778 2.226974 6.165342 2.529681 2.926825 2.140812 0.979350 0.000000 6.904655 6.095877 7.469056 3.388203 6.579325 6.612975 3.265893 3.719605 7.103023 3.928232 3.301384 2.383547 0.965009 1.542941 0.000000 4.241285 3.903084 4.860664 1.855273 2.780524 3.148704 2.850332 3.064956 3.266755 3.583372 2.814317 3.070041 3.896451 3.391499 3.966307 0.000000 3.557557 3.416916 4.163617 2.317528 1.799997 2.243179 3.284937 3.307844 2.324030 3.918477 3.241923 3.701427 4.702976 4.144149 4.875964 0.981761 0.000000 4.130962 3.678959 4.866926 2.117253 3.185619 3.339326 1.901145 2.236995 3.557974 2.609116 2.916621 2.956907 3.415913 2.728253 3.587244 0.975404 1.553297 0.000000 2.748253 1.769897 3.200286 2.919923 4.198511 3.542131 2.770690 1.827979 4.811264 3.350224 2.749739 2.993282 3.848462 3.386740 4.666086 3.707343 3.676187 3.263307 0.000000 3.229608 2.313359 3.574631 2.094318 4.153391 3.659145 2.878711 2.121277 4.887813 3.663884 1.780716 2.126761 3.336922 3.053596 4.101174 3.277677 3.386236 3.001955 0.987898 0.000000 3.335682 2.376038 3.635101 3.643373 5.108139 4.393051 3.380046 2.436206 5.720252 3.864996 3.252228 3.386268 4.088633 3.749994 4.994636 4.619501 4.633281 4.146825 0.965363 1.561758 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:-2.7586,-1.334,.1091;-1.8081,-1.564,.0059;-3.1978,-1.7198,-.6586;.6415,.7525,-1.3027;-2.764,1.4107,-.0866;-2.8088,.4302,-.003;1.1728,-.0318,1.6872;.7113,-.7796,1.2509;-3.2136,1.7527,.6957;1.1292,-.2002,2.6362;1.0948,.0207,-1.7742;1.972,-.0046,-1.3412;3.357,-.0162,-.0594;2.7048,.0255,.67;3.7909,.8457,-.0568;-.0296,1.9103,-.0177;-.9991,1.7558,-.0093;.3219,1.3538,.7021;-.0549,-1.7967,-.0606;.3442,-1.2546,-.7837;.2718,-2.6962,-.1874; 1.6528736 0.7927162 0.7003909 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= 2.82D-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 -535.359160776763 -535.359160777 1 5.335099699225e+02 -2.031968046815e+03 5.800625489525e+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= 3.03D+01 1.42D+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= 1.16D+00 1.25D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.04D-02 1.36D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 2.99D-05 5.63D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 4.48D-08 2.10D-05. 31 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 5.17D-11 5.78D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 3.58D-14 1.89D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 349 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 78.920 0.132 75.349 0.188 0.073 72.979 72.603 0.097 70.242 -0.114 0.403 68.433 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1760.300S Mon Apr 24 20:12:30 2023 -19.13248 -19.13159 -19.12397 -19.12390 -19.12154 -19.11462 -19.11125 -1.03014 -1.01895 -1.01424 -1.01062 -1.00657 -0.99866 -0.99023 -0.55129 -0.53741 -0.53264 -0.52951 -0.52754 -0.52198 -0.51668 -0.42868 -0.42501 -0.40791 -0.40442 -0.39692 -0.38774 -0.37536 -0.33281 -0.32819 -0.32409 -0.32166 -0.32083 -0.31842 -0.31159 0.00717 0.03933 0.05524 0.06292 0.07722 0.09017 0.10694 0.11268 0.12624 0.13220 0.13483 0.13971 0.14946 0.16505 0.17088 0.17406 0.18434 0.19083 0.19246 0.20157 0.21131 0.21298 0.22192 0.22837 0.23356 0.23933 0.25709 0.26086 0.26492 0.26813 0.27084 0.27761 0.28747 0.28871 0.30524 0.34343 0.35402 0.39638 0.41830 0.45040 0.46626 0.47871 0.49895 0.50887 0.51595 0.53472 0.54821 0.55470 0.57026 0.58819 0.59700 0.60089 0.60849 0.63668 0.65369 0.67553 0.92819 0.94430 0.95823 0.96537 0.97803 0.98408 0.99557 1.01252 1.02498 1.02711 1.03286 1.05221 1.05648 1.06003 1.07908 1.08334 1.09173 1.10509 1.10674 1.12777 1.14219 1.20851 1.23352 1.25145 1.25695 1.26988 1.29206 1.29890 1.30106 1.32474 1.33867 1.34891 1.37681 1.38471 1.39287 1.41114 1.42570 1.43774 1.44640 1.46259 1.49566 1.54367 1.56824 1.59218 1.59739 1.61978 1.63666 1.63825 1.70260 1.72920 1.74298 1.74852 1.75782 1.78174 1.80453 1.84502 2.01941 2.02547 2.02738 2.04219 2.05202 2.20609 2.25270 2.26969 2.29843 2.30781 2.33821 2.34171 2.37495 2.44743 2.52525 2.55488 2.56898 2.57888 2.60144 2.63435 2.68342 2.69603 2.71977 2.74570 2.76437 2.76909 2.77786 2.82483 3.07187 3.08400 3.08626 3.09702 3.09989 3.10292 3.12375 3.13615 3.14764 3.15546 3.16546 3.18303 3.18795 3.20310 3.28555 3.30420 3.31328 3.32094 3.33468 3.34563 3.37813 3.67861 3.69242 3.70395 3.71211 3.72438 3.74719 3.77082 3.89588 3.90070 3.90680 3.92928 3.93307 3.93689 3.94889 4.98954 4.99586 5.00683 5.02772 5.04338 5.05560 5.07741 5.33200 5.37182 5.38326 5.40496 5.45634 5.46826 5.48250 5.63904 5.64694 5.65498 5.66631 5.67793 5.71090 5.74642 49.86901 49.87393 49.88587 49.90770 49.91693 49.92608 49.97389 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 -0.751025 0.431954 0.321879 0.362899 -0.759383 0.425981 -0.723268 0.377461 0.320834 0.351585 -0.734993 0.370744 -0.706112 0.386359 0.315608 -0.785250 0.428979 0.367771 -0.733109 0.396757 0.334330 -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 0.002808 -0.012569 0.005778 -0.001350 -0.004145 0.011500 -0.002022 0.00000 -1.42950923e-01 -1.66789591e+00 1.89750100e+00 7.89201104e+01 1.31849258e-01 7.53493892e+01 1.88241166e-01 7.29725368e-02 7.29786260e+01 -6.1917 -0.0011 0.0004 0.0009 4.1029 15.1920 29.8420 38.6345 42.7897 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 29.4368 38.4696 42.4109 66.3458 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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:-1.3881,2.4299,1.252;-.8557,2.1789,.4643;-.9163,3.1708,1.6516;1.4607,-.5984,.464;-1.1971,.2124,2.8699;-1.2992,1.0239,2.321;-.943,-1.0086,-1.5086;-.7775,-.0455,-1.4222;-2.0962,-.0577,3.093;-1.8043,-1.1009,-1.9336;2.0837,-.0904,-.0992;2.1091,-.6177,-.9232;1.6201,-1.6332,-2.4368;.6712,-1.5406,-2.213;1.8264,-2.5616,-2.2732;.0196,-1.5687,1.1152;-.4407,-.9647,1.7374;-.4576,-1.4733,.2699;.0184,1.5244,-.9286;.8481,1.0716,-.6415;.276,2.1418,-1.6246; 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:-1.3881,2.4299,1.252;-.8557,2.1789,.4643;-.9163,3.1708,1.6516;1.4607,-.5984,.464;-1.1971,.2124,2.8699;-1.2992,1.0239,2.321;-.943,-1.0086,-1.5086;-.7775,-.0455,-1.4222;-2.0962,-.0577,3.093;-1.8043,-1.1009,-1.9336;2.0837,-.0904,-.0992;2.1091,-.6177,-.9232;1.6201,-1.6332,-2.4368;.6712,-1.5406,-2.213;1.8264,-2.5616,-2.2732;.0196,-1.5687,1.1152;-.4407,-.9647,1.7374;-.4576,-1.4733,.2699;.0184,1.5244,-.9286;.8481,1.0716,-.6415;.276,2.1418,-1.6246; 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/ CONF96 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 35 383.0454445923 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) -0.0178021238 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.983288 0.000000 0.964986 1.548296 0.000000 4.231612 3.616464 4.611649 0.000000 2.751617 3.125808 3.211745 3.675517 0.000000 1.768512 2.231202 2.281227 3.700944 0.984975 0.000000 4.431897 3.749668 5.239722 3.136342 4.552563 4.350099 0.000000 3.694759 2.917668 4.451048 2.978710 4.320225 3.927754 0.981071 0.000000 3.174727 3.667634 3.727313 4.455977 0.964944 1.549522 4.838253 4.703874 0.000000 4.773578 4.172115 5.647037 4.081727 5.016593 4.782377 0.964868 1.558736 5.142000 0.000000 4.497816 3.755929 4.764522 0.981541 4.435174 4.306130 3.462666 3.152553 5.259575 4.416117 0.000000 5.123353 4.305309 5.489535 1.531334 5.099710 4.983529 3.132209 2.984771 5.841924 4.070488 0.978543 0.000000 6.258155 5.392392 6.799025 3.083932 6.285171 6.182137 2.796641 3.049392 6.846328 3.501855 2.838904 1.887187 0.000000 5.657826 4.830507 6.297016 2.945707 5.691999 5.569197 1.839778 2.226974 6.165342 2.529681 2.926825 2.140812 0.979350 0.000000 6.904655 6.095877 7.469056 3.388203 6.579325 6.612975 3.265893 3.719605 7.103023 3.928232 3.301384 2.383547 0.965009 1.542941 0.000000 4.241285 3.903084 4.860664 1.855273 2.780524 3.148704 2.850332 3.064956 3.266755 3.583372 2.814317 3.070041 3.896451 3.391499 3.966307 0.000000 3.557557 3.416916 4.163617 2.317528 1.799997 2.243179 3.284937 3.307844 2.324030 3.918477 3.241923 3.701427 4.702976 4.144149 4.875964 0.981761 0.000000 4.130962 3.678959 4.866926 2.117253 3.185619 3.339326 1.901145 2.236995 3.557974 2.609116 2.916621 2.956907 3.415913 2.728253 3.587244 0.975404 1.553297 0.000000 2.748253 1.769897 3.200286 2.919923 4.198511 3.542131 2.770690 1.827979 4.811264 3.350224 2.749739 2.993282 3.848462 3.386740 4.666086 3.707343 3.676187 3.263307 0.000000 3.229608 2.313359 3.574631 2.094318 4.153391 3.659145 2.878711 2.121277 4.887813 3.663884 1.780716 2.126761 3.336922 3.053596 4.101174 3.277677 3.386236 3.001955 0.987898 0.000000 3.335682 2.376038 3.635101 3.643373 5.108139 4.393051 3.380046 2.436206 5.720252 3.864996 3.252228 3.386268 4.088633 3.749994 4.994636 4.619501 4.633281 4.146825 0.965363 1.561758 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:-2.7586,-1.334,.1091;-1.8081,-1.564,.0059;-3.1978,-1.7198,-.6586;.6415,.7525,-1.3027;-2.764,1.4107,-.0866;-2.8088,.4302,-.003;1.1728,-.0318,1.6872;.7113,-.7796,1.2509;-3.2136,1.7527,.6957;1.1292,-.2002,2.6362;1.0948,.0207,-1.7742;1.972,-.0046,-1.3412;3.357,-.0162,-.0594;2.7048,.0255,.67;3.7909,.8457,-.0568;-.0296,1.9103,-.0177;-.9991,1.7558,-.0093;.3219,1.3538,.7021;-.0549,-1.7967,-.0606;.3442,-1.2546,-.7837;.2718,-2.6962,-.1874; 1.6528736 0.7927162 0.7003909 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= 2.82D-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 -535.359160776764 -535.359160777 1 5.335099713717e+02 -2.031968047271e+03 5.800625479598e+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. PT47.800S Mon Apr 24 20:12:36 2023 -19.13248 -19.13159 -19.12397 -19.12390 -19.12154 -19.11462 -19.11125 -1.03014 -1.01895 -1.01424 -1.01062 -1.00657 -0.99866 -0.99023 -0.55129 -0.53741 -0.53264 -0.52951 -0.52754 -0.52198 -0.51668 -0.42868 -0.42501 -0.40791 -0.40442 -0.39692 -0.38774 -0.37536 -0.33281 -0.32819 -0.32409 -0.32166 -0.32083 -0.31842 -0.31159 0.00717 0.03933 0.05524 0.06292 0.07722 0.09017 0.10694 0.11268 0.12624 0.13220 0.13483 0.13971 0.14946 0.16505 0.17088 0.17406 0.18434 0.19083 0.19246 0.20157 0.21131 0.21298 0.22192 0.22837 0.23356 0.23933 0.25709 0.26086 0.26492 0.26813 0.27084 0.27761 0.28747 0.28871 0.30524 0.34343 0.35402 0.39638 0.41830 0.45040 0.46626 0.47871 0.49895 0.50887 0.51595 0.53472 0.54821 0.55470 0.57026 0.58819 0.59700 0.60089 0.60849 0.63668 0.65369 0.67553 0.92819 0.94430 0.95823 0.96537 0.97803 0.98408 0.99557 1.01252 1.02498 1.02711 1.03286 1.05221 1.05648 1.06003 1.07908 1.08334 1.09173 1.10509 1.10674 1.12777 1.14219 1.20851 1.23352 1.25145 1.25695 1.26988 1.29206 1.29890 1.30106 1.32474 1.33867 1.34891 1.37681 1.38471 1.39287 1.41114 1.42570 1.43774 1.44640 1.46259 1.49566 1.54367 1.56824 1.59218 1.59739 1.61978 1.63666 1.63825 1.70260 1.72920 1.74298 1.74852 1.75782 1.78174 1.80453 1.84502 2.01941 2.02547 2.02738 2.04219 2.05202 2.20609 2.25270 2.26969 2.29843 2.30781 2.33821 2.34171 2.37495 2.44743 2.52525 2.55488 2.56898 2.57888 2.60144 2.63435 2.68342 2.69603 2.71977 2.74570 2.76437 2.76909 2.77786 2.82483 3.07187 3.08400 3.08626 3.09702 3.09989 3.10292 3.12375 3.13615 3.14764 3.15546 3.16546 3.18303 3.18795 3.20310 3.28555 3.30420 3.31328 3.32094 3.33468 3.34563 3.37813 3.67861 3.69242 3.70395 3.71211 3.72438 3.74719 3.77082 3.89588 3.90070 3.90680 3.92928 3.93307 3.93689 3.94889 4.98954 4.99586 5.00683 5.02772 5.04338 5.05560 5.07741 5.33200 5.37182 5.38326 5.40496 5.45634 5.46826 5.48250 5.63904 5.64694 5.65498 5.66631 5.67793 5.71090 5.74642 49.86901 49.87393 49.88587 49.90770 49.91693 49.92608 49.97389 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 -0.751025 0.431954 0.321879 0.362899 -0.759383 0.425981 -0.723268 0.377461 0.320834 0.351585 -0.734993 0.370744 -0.706112 0.386359 0.315608 -0.785250 0.428979 0.367771 -0.733109 0.396757 0.334330 0.00000 -0.3633 -4.2394 4.8230 6.4316 -46.9903 -45.3747 -46.6115 5.5435 5.2115 6.4936 -0.6648 0.9508 -0.2860 5.5435 5.2115 6.4936 -18.4127 -50.7470 46.8551 2.0132 26.6425 6.4351 -2.7027 -4.3021 -0.6993 -22.1448 -1205.8589 -454.6377 -269.8369 124.5205 4.6480 -6.3872 31.5651 49.6560 -2.3951 -248.2204 -246.2237 -126.5968 69.6273 -0.6311 -3.8384 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GALAPAGAR LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF96water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3591608 RMSD=3.973e-10 Dipole=-1.7578798,0.9453408,-1.5553171 Quadrupole=-3.5031698,6.8678645,-3.3646947,3.1910484,0.5738894,3.1319673 PG=C01 [X(H14O7)] 0 -1.3880517435 2.4298643543 1.2519607731 0 -0.85566668 2.1789008076 0.4642820453 0 -0.916320353 3.170782817 1.651595028 0 1.4606625969 -0.5984060194 0.4639618118 0 -1.1971125529 0.2123539307 2.869855656 0 -1.2991632639 1.0238522184 2.3210087803 0 -0.9429902508 -1.0086227391 -1.5085537742 0 -0.7774959588 -0.0454735071 -1.4222057227 0 -2.0962204307 -0.0576837082 3.0930182475 0 -1.8042753302 -1.1008780749 -1.9335788577 0 2.083680198 -0.0903914748 -0.0992367565 0 2.109095346 -0.6176748173 -0.9231746394 0 1.6201049358 -1.6332093685 -2.4367966535 0 0.6711747782 -1.5405967349 -2.2130097426 0 1.8264218922 -2.5616001696 -2.2731921052 0 0.019643626 -1.5686588163 1.1152010342 0 -0.4406542989 -0.9646833196 1.7374495977 0 -0.4575852883 -1.4732876422 0.2698784012 0 0.0183564759 1.5244082799 -0.9286491877 0 0.8480764166 1.0715851356 -0.6414949275 0 0.2760424872 2.141806647 -1.6245970952 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:-1.3881,2.4299,1.252;-.8557,2.1789,.4643;-.9163,3.1708,1.6516;1.4607,-.5984,.464;-1.1971,.2124,2.8699;-1.2992,1.0239,2.321;-.943,-1.0086,-1.5086;-.7775,-.0455,-1.4222;-2.0962,-.0577,3.093;-1.8043,-1.1009,-1.9336;2.0837,-.0904,-.0992;2.1091,-.6177,-.9232;1.6201,-1.6332,-2.4368;.6712,-1.5406,-2.213;1.8264,-2.5616,-2.2732;.0196,-1.5687,1.1152;-.4407,-.9647,1.7374;-.4576,-1.4733,.2699;.0184,1.5244,-.9286;.8481,1.0716,-.6415;.276,2.1418,-1.6246; 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/ CONF96 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 35 383.0454445923 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) -0.0178021238 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.983288 0.000000 0.964986 1.548296 0.000000 4.231612 3.616464 4.611649 0.000000 2.751617 3.125808 3.211745 3.675517 0.000000 1.768512 2.231202 2.281227 3.700944 0.984975 0.000000 4.431897 3.749668 5.239722 3.136342 4.552563 4.350099 0.000000 3.694759 2.917668 4.451048 2.978710 4.320225 3.927754 0.981071 0.000000 3.174727 3.667634 3.727313 4.455977 0.964944 1.549522 4.838253 4.703874 0.000000 4.773578 4.172115 5.647037 4.081727 5.016593 4.782377 0.964868 1.558736 5.142000 0.000000 4.497816 3.755929 4.764522 0.981541 4.435174 4.306130 3.462666 3.152553 5.259575 4.416117 0.000000 5.123353 4.305309 5.489535 1.531334 5.099710 4.983529 3.132209 2.984771 5.841924 4.070488 0.978543 0.000000 6.258155 5.392392 6.799025 3.083932 6.285171 6.182137 2.796641 3.049392 6.846328 3.501855 2.838904 1.887187 0.000000 5.657826 4.830507 6.297016 2.945707 5.691999 5.569197 1.839778 2.226974 6.165342 2.529681 2.926825 2.140812 0.979350 0.000000 6.904655 6.095877 7.469056 3.388203 6.579325 6.612975 3.265893 3.719605 7.103023 3.928232 3.301384 2.383547 0.965009 1.542941 0.000000 4.241285 3.903084 4.860664 1.855273 2.780524 3.148704 2.850332 3.064956 3.266755 3.583372 2.814317 3.070041 3.896451 3.391499 3.966307 0.000000 3.557557 3.416916 4.163617 2.317528 1.799997 2.243179 3.284937 3.307844 2.324030 3.918477 3.241923 3.701427 4.702976 4.144149 4.875964 0.981761 0.000000 4.130962 3.678959 4.866926 2.117253 3.185619 3.339326 1.901145 2.236995 3.557974 2.609116 2.916621 2.956907 3.415913 2.728253 3.587244 0.975404 1.553297 0.000000 2.748253 1.769897 3.200286 2.919923 4.198511 3.542131 2.770690 1.827979 4.811264 3.350224 2.749739 2.993282 3.848462 3.386740 4.666086 3.707343 3.676187 3.263307 0.000000 3.229608 2.313359 3.574631 2.094318 4.153391 3.659145 2.878711 2.121277 4.887813 3.663884 1.780716 2.126761 3.336922 3.053596 4.101174 3.277677 3.386236 3.001955 0.987898 0.000000 3.335682 2.376038 3.635101 3.643373 5.108139 4.393051 3.380046 2.436206 5.720252 3.864996 3.252228 3.386268 4.088633 3.749994 4.994636 4.619501 4.633281 4.146825 0.965363 1.561758 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:-2.7586,-1.334,.1091;-1.8081,-1.564,.0059;-3.1978,-1.7198,-.6586;.6415,.7525,-1.3027;-2.764,1.4107,-.0866;-2.8088,.4302,-.003;1.1728,-.0318,1.6872;.7113,-.7796,1.2509;-3.2136,1.7527,.6957;1.1292,-.2002,2.6362;1.0948,.0207,-1.7742;1.972,-.0046,-1.3412;3.357,-.0162,-.0594;2.7048,.0255,.67;3.7909,.8457,-.0568;-.0296,1.9103,-.0177;-.9991,1.7558,-.0093;.3219,1.3538,.7021;-.0549,-1.7967,-.0606;.3442,-1.2546,-.7837;.2718,-2.6962,-.1874; 1.6528736 0.7927162 0.7003909 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= 2.82D-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 -535.359160776763 -535.359160777 1 5.335099713717e+02 -2.031968047271e+03 5.800625479598e+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 7.7897 159.16 0.0607 0.000 35 36 0.69408 -535.072892781 2 Singlet-A 7.9511 155.93 0.0346 0.000 34 36 0.68019 3 Singlet-A 8.0273 154.45 0.0357 0.000 30 36 -0.18088 32 36 0.61797 32 37 -0.20393 33 36 -0.12763 4 Singlet-A 8.0403 154.20 0.0962 0.000 32 36 0.14597 33 36 0.65227 33 37 0.14274 34 37 -0.10694 5 Singlet-A 8.0880 153.29 0.0880 0.000 31 36 0.66215 31 37 0.19457 6 Singlet-A 8.1261 152.58 0.0237 0.000 30 36 0.65615 32 36 0.16050 7 Singlet-A 8.2660 149.99 0.1790 0.000 29 36 0.67754 8 Singlet-A 8.7810 141.20 0.0020 0.000 35 37 0.69542 9 Singlet-A 8.9026 139.27 0.0018 0.000 32 37 -0.25473 33 36 0.20329 33 37 -0.26345 33 38 -0.18686 34 37 0.48323 10 Singlet-A 8.9273 138.88 0.0393 0.000 32 36 -0.20330 32 37 -0.37523 32 38 0.10295 32 39 0.11665 32 40 0.12734 33 37 0.45525 34 36 0.10525 34 38 -0.11447 11 Singlet-A 9.0068 137.66 0.0047 0.000 31 37 -0.11827 32 37 0.39535 33 37 0.28887 34 37 0.43862 12 Singlet-A 9.0420 137.12 0.0249 0.000 31 36 -0.20814 31 37 0.61615 31 40 0.18875 13 Singlet-A 9.1612 135.34 0.0252 0.000 34 37 -0.10815 35 38 0.66373 14 Singlet-A 9.2315 134.30 0.0263 0.000 29 36 0.10264 30 36 0.10111 30 37 0.64571 30 39 0.11612 15 Singlet-A 9.3227 132.99 0.0401 0.000 29 37 -0.16416 34 38 0.37571 34 39 -0.10639 35 39 0.48916 35 40 -0.11354 16 Singlet-A 9.3523 132.57 0.0312 0.000 28 36 0.31941 29 37 0.48551 31 38 -0.16231 33 38 -0.25267 35 39 0.10719 17 Singlet-A 9.3623 132.43 0.0261 0.000 28 36 0.14786 31 38 -0.11630 33 37 -0.21102 33 38 0.27438 34 38 -0.38263 35 39 0.38669 18 Singlet-A 9.3795 132.19 0.0016 0.000 29 37 0.31322 29 38 0.15721 30 37 -0.13691 30 38 -0.18225 31 38 0.15893 32 38 0.13198 33 37 -0.10093 33 38 0.41313 34 38 0.17528 19 Singlet-A 9.4288 131.49 0.0049 0.000 29 37 0.11646 31 37 0.12345 31 38 0.57373 31 41 0.10151 33 38 -0.17316 34 38 -0.20801 35 39 0.12190 20 Singlet-A 9.5063 130.42 0.0072 0.000 28 36 -0.22414 29 37 0.14087 29 38 -0.32473 29 39 0.13474 30 38 0.37583 30 39 0.19891 32 39 -0.16157 34 38 0.13805 PT1674.500S Mon Apr 24 20:16:08 2023 -19.13248 -19.13159 -19.12397 -19.12390 -19.12154 -19.11462 -19.11125 -1.03014 -1.01895 -1.01424 -1.01062 -1.00657 -0.99866 -0.99023 -0.55129 -0.53741 -0.53264 -0.52951 -0.52754 -0.52198 -0.51668 -0.42868 -0.42501 -0.40791 -0.40442 -0.39692 -0.38774 -0.37536 -0.33281 -0.32819 -0.32409 -0.32166 -0.32083 -0.31842 -0.31159 0.00717 0.03933 0.05524 0.06292 0.07722 0.09017 0.10694 0.11268 0.12624 0.13220 0.13483 0.13971 0.14946 0.16505 0.17088 0.17406 0.18434 0.19083 0.19246 0.20157 0.21131 0.21298 0.22192 0.22837 0.23356 0.23933 0.25709 0.26086 0.26492 0.26813 0.27084 0.27761 0.28747 0.28871 0.30524 0.34343 0.35402 0.39638 0.41830 0.45040 0.46626 0.47871 0.49895 0.50887 0.51595 0.53472 0.54821 0.55470 0.57026 0.58819 0.59700 0.60089 0.60849 0.63668 0.65369 0.67553 0.92819 0.94430 0.95823 0.96537 0.97803 0.98408 0.99557 1.01252 1.02498 1.02711 1.03286 1.05221 1.05648 1.06003 1.07908 1.08334 1.09173 1.10509 1.10674 1.12777 1.14219 1.20851 1.23352 1.25145 1.25695 1.26988 1.29206 1.29890 1.30106 1.32474 1.33867 1.34891 1.37681 1.38471 1.39287 1.41114 1.42570 1.43774 1.44640 1.46259 1.49566 1.54367 1.56824 1.59218 1.59739 1.61978 1.63666 1.63825 1.70260 1.72920 1.74298 1.74852 1.75782 1.78174 1.80453 1.84502 2.01941 2.02547 2.02738 2.04219 2.05202 2.20609 2.25270 2.26969 2.29843 2.30781 2.33821 2.34171 2.37495 2.44743 2.52525 2.55488 2.56898 2.57888 2.60144 2.63435 2.68342 2.69603 2.71977 2.74570 2.76437 2.76909 2.77786 2.82483 3.07187 3.08400 3.08626 3.09702 3.09989 3.10292 3.12375 3.13615 3.14764 3.15546 3.16546 3.18303 3.18795 3.20310 3.28555 3.30420 3.31328 3.32094 3.33468 3.34563 3.37813 3.67861 3.69242 3.70395 3.71211 3.72438 3.74719 3.77082 3.89588 3.90070 3.90680 3.92928 3.93307 3.93689 3.94889 4.98954 4.99586 5.00683 5.02772 5.04338 5.05560 5.07741 5.33200 5.37182 5.38326 5.40496 5.45634 5.46826 5.48250 5.63904 5.64694 5.65498 5.66631 5.67793 5.71090 5.74642 49.86901 49.87393 49.88587 49.90770 49.91693 49.92608 49.97389 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 -0.751025 0.431954 0.321879 0.362899 -0.759383 0.425981 -0.723268 0.377461 0.320834 0.351585 -0.734993 0.370744 -0.706112 0.386359 0.315608 -0.785250 0.428979 0.367771 -0.733109 0.396757 0.334330 -0.00000 -0.3633 -4.2394 4.8230 6.4316 -46.9903 -45.3747 -46.6115 5.5435 5.2115 6.4936 -0.6648 0.9508 -0.2860 5.5435 5.2115 6.4936 -18.4127 -50.7470 46.8551 2.0132 26.6425 6.4351 -2.7027 -4.3021 -0.6993 -22.1448 -1205.8589 -454.6377 -269.8369 124.5205 4.6480 -6.3872 31.5651 49.6560 -2.3951 -248.2204 -246.2237 -126.5968 69.6273 -0.6311 -3.8384 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GALAPAGAR LAMSABHI 24-Apr-2023 0 Electronicspectrum 7H2O-solo/ CONF96 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3591608 RMSD=3.973e-10 PG=C01 [X(H14O7)] 0 -1.3880517435 2.4298643543 1.2519607731 0 -0.85566668 2.1789008076 0.4642820453 0 -0.916320353 3.170782817 1.651595028 0 1.4606625969 -0.5984060194 0.4639618118 0 -1.1971125529 0.2123539307 2.869855656 0 -1.2991632639 1.0238522184 2.3210087803 0 -0.9429902508 -1.0086227391 -1.5085537742 0 -0.7774959588 -0.0454735071 -1.4222057227 0 -2.0962204307 -0.0576837082 3.0930182475 0 -1.8042753302 -1.1008780749 -1.9335788577 0 2.083680198 -0.0903914748 -0.0992367565 0 2.109095346 -0.6176748173 -0.9231746394 0 1.6201049358 -1.6332093685 -2.4367966535 0 0.6711747782 -1.5405967349 -2.2130097426 0 1.8264218922 -2.5616001696 -2.2731921052 0 0.019643626 -1.5686588163 1.1152010342 0 -0.4406542989 -0.9646833196 1.7374495977 0 -0.4575852883 -1.4732876422 0.2698784012 0 0.0183564759 1.5244082799 -0.9286491877 0 0.8480764166 1.0715851356 -0.6414949275 0 0.2760424872 2.141806647 -1.6245970952 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:-1.3881,2.4299,1.252;-.8557,2.1789,.4643;-.9163,3.1708,1.6516;1.4607,-.5984,.464;-1.1971,.2124,2.8699;-1.2992,1.0239,2.321;-.943,-1.0086,-1.5086;-.7775,-.0455,-1.4222;-2.0962,-.0577,3.093;-1.8043,-1.1009,-1.9336;2.0837,-.0904,-.0992;2.1091,-.6177,-.9232;1.6201,-1.6332,-2.4368;.6712,-1.5406,-2.213;1.8264,-2.5616,-2.2732;.0196,-1.5687,1.1152;-.4407,-.9647,1.7374;-.4576,-1.4733,.2699;.0184,1.5244,-.9286;.8481,1.0716,-.6415;.276,2.1418,-1.6246; 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/ CONF96 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 35 383.0454445923 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) -0.0178021238 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.983288 0.000000 0.964986 1.548296 0.000000 4.231612 3.616464 4.611649 0.000000 2.751617 3.125808 3.211745 3.675517 0.000000 1.768512 2.231202 2.281227 3.700944 0.984975 0.000000 4.431897 3.749668 5.239722 3.136342 4.552563 4.350099 0.000000 3.694759 2.917668 4.451048 2.978710 4.320225 3.927754 0.981071 0.000000 3.174727 3.667634 3.727313 4.455977 0.964944 1.549522 4.838253 4.703874 0.000000 4.773578 4.172115 5.647037 4.081727 5.016593 4.782377 0.964868 1.558736 5.142000 0.000000 4.497816 3.755929 4.764522 0.981541 4.435174 4.306130 3.462666 3.152553 5.259575 4.416117 0.000000 5.123353 4.305309 5.489535 1.531334 5.099710 4.983529 3.132209 2.984771 5.841924 4.070488 0.978543 0.000000 6.258155 5.392392 6.799025 3.083932 6.285171 6.182137 2.796641 3.049392 6.846328 3.501855 2.838904 1.887187 0.000000 5.657826 4.830507 6.297016 2.945707 5.691999 5.569197 1.839778 2.226974 6.165342 2.529681 2.926825 2.140812 0.979350 0.000000 6.904655 6.095877 7.469056 3.388203 6.579325 6.612975 3.265893 3.719605 7.103023 3.928232 3.301384 2.383547 0.965009 1.542941 0.000000 4.241285 3.903084 4.860664 1.855273 2.780524 3.148704 2.850332 3.064956 3.266755 3.583372 2.814317 3.070041 3.896451 3.391499 3.966307 0.000000 3.557557 3.416916 4.163617 2.317528 1.799997 2.243179 3.284937 3.307844 2.324030 3.918477 3.241923 3.701427 4.702976 4.144149 4.875964 0.981761 0.000000 4.130962 3.678959 4.866926 2.117253 3.185619 3.339326 1.901145 2.236995 3.557974 2.609116 2.916621 2.956907 3.415913 2.728253 3.587244 0.975404 1.553297 0.000000 2.748253 1.769897 3.200286 2.919923 4.198511 3.542131 2.770690 1.827979 4.811264 3.350224 2.749739 2.993282 3.848462 3.386740 4.666086 3.707343 3.676187 3.263307 0.000000 3.229608 2.313359 3.574631 2.094318 4.153391 3.659145 2.878711 2.121277 4.887813 3.663884 1.780716 2.126761 3.336922 3.053596 4.101174 3.277677 3.386236 3.001955 0.987898 0.000000 3.335682 2.376038 3.635101 3.643373 5.108139 4.393051 3.380046 2.436206 5.720252 3.864996 3.252228 3.386268 4.088633 3.749994 4.994636 4.619501 4.633281 4.146825 0.965363 1.561758 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:-2.7586,-1.334,.1091;-1.8081,-1.564,.0059;-3.1978,-1.7198,-.6586;.6415,.7525,-1.3027;-2.764,1.4107,-.0866;-2.8088,.4302,-.003;1.1728,-.0318,1.6872;.7113,-.7796,1.2509;-3.2136,1.7527,.6957;1.1292,-.2002,2.6362;1.0948,.0207,-1.7742;1.972,-.0046,-1.3412;3.357,-.0162,-.0594;2.7048,.0255,.67;3.7909,.8457,-.0568;-.0296,1.9103,-.0177;-.9991,1.7558,-.0093;.3219,1.3538,.7021;-.0549,-1.7967,-.0606;.3442,-1.2546,-.7837;.2718,-2.6962,-.1874; 1.6528736 0.7927162 0.7003909 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 399 RedAO= T EigKep= 1.70D-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 -535.364659121630 -535.378239844172 -0.013580722542 -535.378304219926 -0.000064375754 -535.378316620161 -0.000012400236 -535.378323400495 -0.000006780334 -535.378323451273 -0.000000050778 -535.378323456597 -0.000000005324 -535.378323456995 -0.000000000398 -535.378323457 8 5.334626665557e+02 -2.032099299746e+03 5.802219425706e+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. PT474.500S Mon Apr 24 20:17:08 2023 -19.13207 -19.13135 -19.12384 -19.12372 -19.12132 -19.11438 -19.11110 -1.02916 -1.01797 -1.01321 -1.00949 -1.00546 -0.99752 -0.98905 -0.55021 -0.53629 -0.53155 -0.52839 -0.52640 -0.52088 -0.51543 -0.42872 -0.42517 -0.40809 -0.40462 -0.39715 -0.38803 -0.37567 -0.33299 -0.32839 -0.32442 -0.32191 -0.32113 -0.31858 -0.31182 0.00606 0.03797 0.05329 0.06108 0.07567 0.08844 0.10541 0.11175 0.12530 0.13106 0.13402 0.13855 0.14819 0.16367 0.16887 0.17227 0.18204 0.18726 0.18968 0.19846 0.20801 0.21073 0.21899 0.22448 0.23001 0.23487 0.25092 0.25640 0.26068 0.26614 0.26894 0.27344 0.28191 0.28647 0.29919 0.33269 0.34397 0.38173 0.40194 0.43511 0.44720 0.46033 0.47867 0.48446 0.49230 0.50507 0.50804 0.52122 0.53278 0.54755 0.55558 0.55707 0.56559 0.57143 0.58558 0.60088 0.60835 0.61284 0.62375 0.63529 0.66050 0.66763 0.70576 0.71338 0.73465 0.75275 0.75663 0.76669 0.78081 0.79614 0.80098 0.81175 0.82621 0.83040 0.83689 0.85020 0.86117 0.86885 0.87900 0.89704 0.90385 0.91688 0.91842 0.92404 0.93521 0.94067 0.95696 0.96229 0.96682 0.97942 1.00116 1.00468 1.01738 1.03041 1.03807 1.04166 1.05333 1.06607 1.07701 1.07906 1.09286 1.10548 1.10868 1.12945 1.13570 1.14607 1.14917 1.15664 1.17646 1.20210 1.20693 1.22020 1.23644 1.24975 1.25834 1.27225 1.29066 1.30092 1.31445 1.32166 1.32778 1.33937 1.35954 1.38322 1.39657 1.42335 1.43885 1.45414 1.48554 1.50844 1.51580 1.52014 1.54605 1.55306 1.56658 1.57484 1.58366 1.59912 1.61246 1.62024 1.63555 1.66864 1.72607 1.73146 1.78938 1.81091 1.83529 1.85977 1.89660 1.94209 1.95855 2.02814 2.09076 2.12590 2.18248 2.21009 2.22384 2.22727 2.24425 2.25453 2.36194 2.69371 2.69741 2.71848 2.73349 2.74311 2.75200 2.76181 2.78387 2.79780 2.80979 2.87666 2.89874 2.92447 2.96843 3.07509 3.10714 3.12051 3.14418 3.17023 3.18159 3.18801 3.20108 3.22669 3.26504 3.27701 3.28512 3.29898 3.30746 3.33167 3.33428 3.36490 3.37475 3.39230 3.40327 3.43720 3.45333 3.45665 3.46612 3.47908 3.48098 3.49650 3.51244 3.52038 3.54094 3.55269 3.56520 3.59005 3.60223 3.63225 3.77507 3.78673 3.78906 3.85231 3.86306 3.91079 3.94687 4.00795 4.01330 4.02832 4.04093 4.07871 4.11366 4.13288 4.15245 4.16293 4.19048 4.21990 4.24084 4.24724 4.26161 4.29956 4.32619 4.33663 4.35919 4.37260 4.39226 4.43912 4.62757 4.63437 4.64257 4.64953 4.65682 4.74254 4.77059 4.83206 4.84611 4.84730 4.86551 4.88213 4.89290 4.91634 5.01295 5.02755 5.04182 5.04938 5.06873 5.12968 5.13708 5.14624 5.17335 5.18554 5.20105 5.20860 5.21301 5.22613 5.25578 5.26816 5.27720 5.28682 5.31171 5.31818 5.32665 5.33884 5.34870 5.36282 5.37699 5.38511 5.39273 5.41422 5.42262 5.43611 5.44644 5.45221 5.46854 5.53327 5.54471 5.57923 5.58358 5.58670 5.59660 5.60845 5.62097 5.62639 5.63951 5.67140 5.68709 5.69996 5.72228 5.73596 5.75867 5.78143 5.78746 5.79393 5.83788 5.85552 5.90892 5.93235 6.92190 6.94205 6.95451 6.96731 6.98040 6.99240 7.01007 7.01241 7.02124 7.04506 7.07018 7.08594 7.09100 7.15838 14.34783 14.36161 14.36765 14.37492 14.37864 14.38500 14.38572 14.39188 14.39800 14.40186 14.40453 14.41036 14.43564 14.44256 14.44826 14.45165 14.46100 14.47442 14.49610 14.50441 14.52223 14.66664 14.66750 14.67621 14.68370 14.69159 14.70498 14.71427 15.05211 15.06499 15.06700 15.07176 15.07444 15.08276 15.09099 49.99377 50.00303 50.00822 50.02975 50.04980 50.05036 50.07443 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 -0.811119 0.503264 0.301092 0.401466 -0.797010 0.492158 -0.689105 0.411361 0.298792 0.312503 -0.812333 0.398823 -0.731847 0.431095 0.285939 -0.830348 0.462944 0.373730 -0.758242 0.466405 0.290429 -0.00000 -0.3327 -4.1360 4.6170 6.2075 -46.4782 -44.8821 -46.1006 5.2287 4.9557 6.2053 -0.6579 0.9382 -0.2803 5.2287 4.9557 6.2053 -17.5277 -48.7706 45.2574 1.9526 25.4792 5.7331 -2.6384 -4.2613 -0.9237 -21.0422 -1196.0106 -450.3074 -265.5557 119.7476 1.4363 -7.4909 29.7307 48.3897 -2.0068 -246.1505 -244.6622 -126.1838 67.7052 -0.4810 -3.9565 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GALAPAGAR LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF96 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3783235 RMSD=7.954e-09 Dipole=-1.6802596,0.9273305,-1.5103852 Quadrupole=-3.3407605,6.5270626,-3.1863021,3.0661257,0.5308654,2.9522006 PG=C01[X(H14O7)] 0 -1.3880517435 2.4298643543 1.2519607731 0 -0.85566668 2.1789008076 0.4642820453 0 -0.916320353 3.170782817 1.651595028 0 1.4606625969 -0.5984060194 0.4639618118 0 -1.1971125529 0.2123539307 2.869855656 0 -1.2991632639 1.0238522184 2.3210087803 0 -0.9429902508 -1.0086227391 -1.5085537742 0 -0.7774959588 -0.0454735071 -1.4222057227 0 -2.0962204307 -0.0576837082 3.0930182475 0 -1.8042753302 -1.1008780749 -1.9335788577 0 2.083680198 -0.0903914748 -0.0992367565 0 2.109095346 -0.6176748173 -0.9231746394 0 1.6201049358 -1.6332093685 -2.4367966535 0 0.6711747782 -1.5405967349 -2.2130097426 0 1.8264218922 -2.5616001696 -2.2731921052 0 0.019643626 -1.5686588163 1.1152010342 0 -0.4406542989 -0.9646833196 1.7374495977 0 -0.4575852883 -1.4732876422 0.2698784012 0 0.0183564759 1.5244082799 -0.9286491877 0 0.8480764166 1.0715851356 -0.6414949275 0 0.2760424872 2.141806647 -1.6245970952