Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-solo/ CONF8 gas EM64L-G16RevC.01 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 21 21 35 35 238 (5D, 7F) 6-311+G(d,p) 57 57 C1[X(H14O7)] C1[X(H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 111.99579999999999 0 1 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.0858,1.088,.632;-1.5294,1.2805,-.1845;-2.8396,1.6792,.614;2.3998,-.3706,-.4431;.0829,.4276,2.2654;-.0933,-.5144,2.1679;-.1802,-1.2609,-1.7623;.7619,-1.3841,-1.5417;-.7248,.8424,1.9154;-.6663,-1.5872,-.9902;2.4977,-1.1826,-.9744;3.0365,-.934,-1.7268;1.8776,1.1298,.4225;1.2602,.8624,1.1489;2.52,1.7188,.8213;-1.6564,-1.6257,.7021;-2.3845,-2.2427,.782;-2.0482,-.7343,.6552;-.5026,1.377,-1.3869;.3495,1.5818,-.9804;-.4117,.432,-1.6704; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071342/Gau-38865.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071342/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF8/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 7H2O-solo/ CONF8 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 4 4 5 5 5 7 7 7 8 10 11 13 13 16 16 19 19 2 3 9 18 19 11 13 6 9 14 8 10 21 11 16 12 14 15 17 18 20 21 1.0067 0.9581 1.8868 1.8229 1.5841 0.9753 1.8092 0.9633 0.9731 1.6798 0.9754 0.969 1.7111 1.8372 1.961 0.9582 0.9901 0.9585 0.9577 0.9749 0.966 0.9908 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 A27 2 2 2 3 3 9 6 6 9 8 8 10 1 7 4 4 8 4 4 14 10 10 17 1 2 2 20 1 1 1 1 1 1 5 5 5 7 7 7 9 10 11 11 11 13 13 13 16 16 16 18 19 19 19 3 9 18 9 18 18 9 14 14 10 21 21 5 16 8 12 12 14 15 15 17 18 18 16 20 21 21 107.5539 100.2511 100.9572 131.3468 129.298 81.155 103.2113 108.2994 103.4363 105.1768 104.0914 102.8574 154.0133 161.3543 99.4813 105.5544 108.4958 107.8775 121.0128 106.1802 117.9357 98.2506 106.7141 157.3788 105.3865 102.6269 103.9763 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 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 1 11 7 5 7 1 11 7 5 7 2 4 8 14 21 2 4 8 14 21 19 13 11 13 19 19 13 11 13 19 10 10 5 2 4 10 10 5 2 4 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 172.0823 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 169.163 169.8 174.0603 171.7832 185.8662 183.8112 190.2357 180.6566 191.4817 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 3 3 9 9 18 18 2 3 18 2 3 9 6 6 9 9 10 10 21 21 8 8 10 10 8 8 12 12 6 14 8 21 7 7 10 17 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 7 7 11 11 11 11 5 5 7 7 10 10 16 16 19 19 19 19 19 19 9 9 9 18 18 18 13 13 13 13 11 11 11 11 19 19 19 19 13 13 13 13 9 9 10 10 16 16 18 18 20 21 20 21 20 21 5 5 5 16 16 16 4 15 4 15 4 12 4 12 2 20 2 20 14 15 14 15 1 1 16 16 17 18 1 1 122.3684 -130.4743 -17.9667 89.1906 -99.6857 7.4716 -55.2882 -179.8578 44.345 60.8799 -175.38 -37.9395 -4.5845 -137.6827 -112.7186 114.1831 -76.4308 175.3694 28.3849 -79.815 -115.7005 -8.7603 -7.9095 99.0307 65.1758 -170.6938 175.3451 -60.5245 -49.1626 63.6474 97.8165 -10.8869 141.4637 27.5209 -66.358 171.1077 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 364 245 394.5645335802 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= 3.52D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 23 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00210 0.00339 0.00368 0.00500 0.00700 0.00732 0.00865 0.01197 0.01543 0.01704 0.02215 0.02342 0.02693 0.02970 0.03126 0.03459 0.03766 0.04335 0.04733 0.05324 0.05444 0.05646 0.05895 0.06078 0.06320 0.06609 0.07151 0.07441 0.08287 0.08460 0.09073 0.09456 0.10107 0.10410 0.11348 0.11795 0.12245 0.12757 0.14003 0.15753 0.17527 0.20847 0.45535 0.47673 0.48298 0.50727 0.51743 0.52016 0.52927 0.53524 0.54512 0.54882 0.55870 0.55945 0.55972 0.64032 -1.19583776e-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 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 1.89757 1.81625 3.66934 3.47438 3.08477 1.84712 3.46881 1.83206 1.84006 3.21223 1.84399 1.83505 3.34518 3.50423 3.69454 1.81610 1.87596 1.81754 1.81703 1.85067 1.83476 1.86600 1.87904 1.68252 1.79504 2.33771 2.27421 1.36848 1.78786 1.94204 1.85618 1.84364 1.81139 1.81882 2.60194 2.77924 1.80228 1.86128 2.14116 1.84949 2.13330 1.86097 2.13360 1.77873 1.86987 2.66911 1.90004 1.79882 1.81262 2.96693 2.85915 2.90216 2.98320 3.00174 3.26951 3.11342 3.33579 3.19614 3.37957 2.13939 -2.26211 -0.31577 1.56592 -1.68439 0.19730 -1.00589 -3.13777 0.77179 0.99533 -3.07171 -0.64548 -0.21246 -2.55880 -2.11379 1.82305 -1.44386 2.80808 0.39841 -1.63285 -2.13157 -0.20449 -0.23844 1.68864 1.15331 -2.99661 -2.87569 -0.74243 -0.78220 1.25743 1.83563 -0.06735 2.55075 0.46885 -1.15380 2.86969 0.00002 0.00001 0.00002 -0.00000 0.00000 0.00003 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00003 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00005 -0.00001 0.00147 -0.00015 0.00010 0.00002 -0.00040 0.00002 -0.00006 -0.00037 0.00001 -0.00001 0.00019 -0.00043 0.00036 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00003 0.00002 -0.00020 0.00003 0.00063 -0.00028 -0.00027 -0.00001 -0.00010 0.00020 -0.00003 -0.00001 0.00015 -0.00058 -0.00011 -0.00001 -0.00002 0.00013 -0.00019 -0.00014 0.00003 -0.00002 -0.00030 0.00001 0.00045 -0.00007 0.00032 0.00000 -0.00020 0.00008 -0.00006 0.00003 0.00005 -0.00018 0.00000 -0.00010 -0.00015 0.00035 0.00077 0.00086 0.00003 0.00012 0.00031 0.00040 -0.00016 -0.00043 -0.00012 0.00001 -0.00018 0.00028 -0.00037 -0.00007 -0.00043 -0.00013 -0.00012 -0.00017 0.00004 -0.00002 -0.00004 -0.00008 -0.00005 -0.00010 0.00016 -0.00010 0.00033 0.00007 0.00007 0.00004 -0.00052 -0.00055 0.00034 0.00058 -0.00045 -0.00026 0.00001 0.00000 0.00023 0.00000 0.00000 0.00003 -0.00024 -0.00001 -0.00001 -0.00002 0.00003 0.00000 -0.00025 -0.00033 -0.00013 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00003 0.00008 -0.00006 -0.00003 0.00005 -0.00010 0.00005 0.00003 0.00037 -0.00006 0.00007 0.00025 -0.00002 0.00002 0.00000 -0.00004 0.00003 -0.00029 0.00002 0.00006 -0.00000 0.00008 0.00005 -0.00000 -0.00007 0.00018 0.00002 -0.00003 -0.00007 -0.00003 0.00025 0.00002 -0.00012 0.00013 -0.00006 0.00036 0.00013 -0.00002 -0.00012 -0.00011 -0.00015 -0.00014 -0.00018 -0.00018 -0.00004 -0.00012 -0.00005 0.00032 0.00032 0.00037 -0.00005 -0.00011 -0.00019 -0.00026 -0.00005 0.00018 0.00002 0.00024 0.00007 0.00025 0.00019 0.00038 -0.00026 -0.00022 -0.00065 -0.00060 -0.00016 0.00024 0.00007 -0.00022 0.00009 -0.00000 -0.00003 -0.00015 -0.00003 -0.00001 0.00170 -0.00015 0.00011 0.00005 -0.00063 0.00001 -0.00007 -0.00039 0.00004 -0.00001 -0.00006 -0.00075 0.00023 0.00001 0.00003 0.00000 0.00000 0.00002 -0.00001 -0.00000 0.00010 -0.00026 -0.00000 0.00068 -0.00039 -0.00022 0.00002 0.00028 0.00015 0.00004 0.00023 0.00013 -0.00056 -0.00010 -0.00005 0.00001 -0.00016 -0.00017 -0.00009 0.00003 0.00006 -0.00025 0.00001 0.00039 0.00010 0.00034 -0.00003 -0.00027 0.00005 0.00018 0.00005 -0.00006 -0.00006 -0.00006 0.00026 -0.00003 0.00033 0.00065 0.00075 -0.00012 -0.00002 0.00013 0.00023 -0.00020 -0.00055 -0.00017 0.00034 0.00014 0.00066 -0.00042 -0.00019 -0.00062 -0.00039 -0.00017 0.00001 0.00005 0.00023 0.00003 0.00017 0.00014 0.00028 -0.00010 -0.00032 -0.00032 -0.00054 -0.00009 0.00028 -0.00046 -0.00078 0.00043 0.00058 -0.00048 -0.00042 1.89753 1.81624 3.67103 3.47423 3.08487 1.84717 3.46818 1.83207 1.83999 3.21184 1.84403 1.83504 3.34512 3.50348 3.69477 1.81611 1.87600 1.81754 1.81703 1.85069 1.83475 1.86599 1.87914 1.68226 1.79504 2.33839 2.27382 1.36826 1.78787 1.94232 1.85632 1.84368 1.81162 1.81895 2.60138 2.77913 1.80223 1.86129 2.14100 1.84933 2.13322 1.86100 2.13366 1.77849 1.86988 2.66950 1.90014 1.79916 1.81259 2.96666 2.85920 2.90235 2.98325 3.00168 3.26946 3.11336 3.33606 3.19611 3.37990 2.14004 -2.26136 -0.31590 1.56589 -1.68427 0.19753 -1.00609 -3.13832 0.77162 0.99566 -3.07157 -0.64482 -0.21288 -2.55899 -2.11441 1.82267 -1.44402 2.80809 0.39846 -1.63262 -2.13154 -0.20433 -0.23829 1.68892 1.15321 -2.99693 -2.87601 -0.74296 -0.78230 1.25771 1.83517 -0.06812 2.55117 0.46943 -1.15428 2.86927 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000009 0.001454 0.000345 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.979251e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 4 4 5 5 5 7 7 7 8 10 11 13 13 16 16 19 19 2 3 9 18 19 11 13 6 9 14 8 10 21 11 16 12 14 15 17 18 20 21 1.0042 0.9611 1.9417 1.8386 1.6324 0.9775 1.8356 0.9695 0.9737 1.6998 0.9758 0.9711 1.7702 1.8544 1.9551 0.961 0.9927 0.9618 0.9615 0.9793 0.9709 0.9874 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A27 2 2 2 3 3 9 6 6 9 8 8 10 1 7 4 4 8 4 4 14 10 10 17 1 2 2 20 1 1 1 1 1 1 5 5 5 7 7 7 9 10 11 11 11 13 13 13 16 16 16 18 19 19 19 3 9 18 9 18 18 9 14 14 10 21 21 5 16 8 12 12 14 15 15 17 18 18 16 20 21 21 107.6612 96.4015 102.8485 133.9407 130.3027 78.4081 102.4366 111.2705 106.3512 105.6329 103.7848 104.2106 149.0802 159.2386 103.2629 106.6434 122.6794 105.9682 122.2292 106.6258 122.2461 101.9139 107.1355 152.9286 108.8642 103.0649 103.8555 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A28 A29 A30 A31 A32 A33 A34 A35 A36 1 11 7 5 7 1 11 7 5 2 4 8 14 21 2 4 8 14 19 13 11 13 19 19 13 11 13 10 10 5 2 4 10 10 5 2 -1 -1 -1 -1 -1 -2 -2 -2 -2 169.9924 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 163.8173 166.2818 170.925 171.9873 187.3292 178.386 191.127 183.1252 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 3 3 9 9 18 18 2 3 18 2 3 9 6 6 9 9 10 10 21 21 8 8 10 10 8 8 12 12 6 14 8 21 7 7 10 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 7 7 11 11 11 11 5 5 7 7 10 10 16 19 19 19 19 19 19 9 9 9 18 18 18 13 13 13 13 11 11 11 11 19 19 19 19 13 13 13 13 9 9 10 10 16 16 18 20 21 20 21 20 21 5 5 5 16 16 16 4 15 4 15 4 12 4 12 2 20 2 20 14 15 14 15 1 1 16 16 17 18 1 122.5778 -129.6092 -18.0925 89.7204 -96.5085 11.3044 -57.6335 -179.7811 44.2202 57.0281 -175.9961 -36.9832 -12.173 -146.6086 -121.1111 104.4533 -82.7268 160.891 22.827 -93.5552 -122.1299 -11.7166 -13.6615 96.7518 66.0799 -171.6929 -164.7651 -42.5379 -44.817 72.0454 105.1737 -3.8586 146.147 26.8633 -66.1082 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0186672493 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:-2.0858,1.088,.632;-1.5294,1.2805,-.1845;-2.8396,1.6793,.614;2.3998,-.3706,-.4431;.0829,.4276,2.2654;-.0933,-.5144,2.1679;-.1802,-1.2609,-1.7623;.7619,-1.3841,-1.5417;-.7248,.8424,1.9154;-.6663,-1.5872,-.9902;2.4977,-1.1826,-.9744;3.0365,-.934,-1.7268;1.8776,1.1298,.4225;1.2602,.8624,1.1489;2.52,1.7188,.8213;-1.6564,-1.6257,.7021;-2.3845,-2.2427,.782;-2.0482,-.7343,.6552;-.5026,1.377,-1.3869;.3495,1.5818,-.9804;-.4117,.432,-1.6704; 0.000000 1.006650 0.000000 0.958137 1.585298 0.000000 4.837814 4.269894 5.724577 0.000000 2.794259 3.054443 3.582622 3.652577 0.000000 2.982786 3.289093 3.843040 3.612965 0.963252 0.000000 3.857675 3.281557 4.622093 3.031372 4.375260 4.001407 0.000000 4.352715 3.767276 5.196351 2.217391 4.270563 3.904998 0.975379 0.000000 1.886800 2.291153 2.620415 4.098457 0.973122 1.517654 4.271552 4.372583 0.000000 3.435632 3.101299 4.238690 3.343718 3.901249 3.384174 0.969029 1.544432 3.787992 0.000000 5.361404 4.786267 6.260952 0.975260 4.349704 4.127131 2.792471 1.837223 4.778680 3.189776 0.000000 5.990904 5.303830 6.843766 1.539666 5.149299 5.013975 3.233459 2.326075 5.528905 3.831457 0.958248 0.000000 3.969172 3.463957 4.752945 1.809179 2.666533 3.103876 3.837063 3.379709 3.013979 3.981093 2.771781 3.197136 0.000000 3.393254 3.120104 4.214501 2.313705 1.679809 2.183050 3.880443 3.540353 2.128003 3.779860 3.197052 3.827716 0.990109 0.000000 4.652695 4.195462 5.363782 2.445142 3.113232 3.691843 4.779602 4.278165 3.534726 4.935968 3.412167 3.714401 0.958488 1.558177 0.000000 2.748417 3.041116 3.511492 4.397652 3.112099 2.413882 2.895769 3.307745 2.903673 1.960980 4.501426 5.329243 4.489959 3.859591 5.351827 0.000000 3.347505 3.752152 3.951885 5.281583 3.926725 3.187068 3.506628 4.004589 3.681968 2.553895 5.295656 6.115034 5.446858 4.802064 6.304699 0.957729 0.000000 1.822853 2.243592 2.540311 4.595990 2.912762 2.481537 3.100201 3.625670 2.413528 2.311810 4.849868 5.618524 4.352060 3.706515 5.187815 0.974864 1.550689 0.000000 2.581838 1.584069 3.091322 3.516957 3.818871 4.047390 2.683936 3.040849 3.352709 2.995164 3.965303 4.240526 3.000057 3.130908 3.758891 3.835534 4.620399 3.319116 0.000000 2.962173 2.062663 3.566799 2.881677 3.455254 3.808103 2.995410 3.046522 3.175996 3.327817 3.500891 3.755822 2.123074 2.425046 2.824203 4.140302 5.020698 3.713239 0.966047 0.000000 2.921332 2.043802 3.559337 3.170916 3.966786 3.966035 1.711144 2.166122 3.622803 2.145923 3.399362 3.709340 3.179245 3.305840 4.056966 3.378205 4.130453 3.073598 0.990791 1.541835 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:2.3003,.2658,.7497;1.4911,.109,1.3276;3.0597,.3386,1.3294;-2.3911,.4576,-.4156;.9394,1.738,-1.1966;.9091,.98,-1.7902;-.7731,-2.0144,.2629;-1.5431,-1.5728,-.1412;1.5806,1.4636,-.5181;-.0662,-1.9455,-.3963;-2.8277,-.374,-.6782;-3.5856,-.4605,-.0983;-1.3274,1.782,.207;-.5131,1.8076,-.3555;-1.6435,2.6853,.2606;1.5213,-1.3149,-1.3595;2.1098,-1.9716,-1.7329;1.9916,-.9131,-.606;.0847,-.161,2.0045;-.476,.5778,1.7342;-.263,-.9284,1.483; 1.3550436 1.0095872 0.8843211 -19.14207 -19.14060 -19.14001 -19.13761 -19.12593 -19.11715 -19.10598 -1.04382 -1.03522 -1.02622 -1.02463 -1.01589 -1.00773 -0.99073 -0.56797 -0.55900 -0.55115 -0.54199 -0.54007 -0.52679 -0.52066 -0.45064 -0.43027 -0.42226 -0.40577 -0.39579 -0.38989 -0.36789 -0.34236 -0.34117 -0.33607 -0.33374 -0.32209 -0.31963 -0.30137 -0.00733 0.02001 0.03687 0.04682 0.06578 0.08048 0.09565 0.10894 0.11300 0.11966 0.13687 0.13936 0.14731 0.15606 0.16387 0.16981 0.18018 0.18761 0.19132 0.19716 0.20483 0.21337 0.22473 0.22847 0.23952 0.24163 0.24951 0.25433 0.25703 0.26733 0.27704 0.28685 0.28897 0.29814 0.31901 0.32695 0.35769 0.39024 0.40253 0.42376 0.45243 0.46282 0.49480 0.50840 0.51918 0.52743 0.53153 0.54540 0.55720 0.57810 0.58060 0.61054 0.61695 0.62172 0.64361 0.65504 0.90245 0.92820 0.93514 0.95145 0.96105 0.97542 0.98034 0.99146 1.00714 1.01913 1.02643 1.03597 1.03719 1.04840 1.06265 1.06793 1.07953 1.09044 1.09823 1.11117 1.14734 1.20341 1.20647 1.24952 1.26730 1.27887 1.29503 1.30411 1.31632 1.32504 1.35250 1.35580 1.37696 1.39841 1.41456 1.43154 1.45602 1.47236 1.48115 1.50458 1.53785 1.55640 1.56471 1.58911 1.60110 1.62068 1.63827 1.64499 1.70219 1.72657 1.73663 1.77119 1.77653 1.79802 1.82462 1.83970 2.01135 2.01443 2.02262 2.04334 2.05144 2.13226 2.18041 2.20637 2.26678 2.31249 2.34637 2.37722 2.38617 2.44329 2.48202 2.48608 2.50112 2.56998 2.62685 2.65105 2.66042 2.68277 2.70859 2.75465 2.76607 2.77752 2.83046 2.86855 3.04280 3.06102 3.07489 3.09283 3.10452 3.11757 3.12484 3.13294 3.13566 3.14205 3.17372 3.18027 3.19042 3.22724 3.28713 3.30083 3.31380 3.31476 3.35221 3.35818 3.38229 3.64574 3.66015 3.69189 3.71328 3.73588 3.73862 3.78645 3.88363 3.89425 3.89967 3.91593 3.92699 3.94648 3.96642 4.97972 4.98658 4.99319 4.99849 5.00792 5.02981 5.04895 5.35333 5.38197 5.39078 5.40965 5.44718 5.46986 5.48688 5.62607 5.64898 5.65629 5.67277 5.68117 5.70088 5.72386 49.87612 49.87947 49.89704 49.91166 49.92322 49.93701 49.97123 1-A. 1.5758 1.6572 0.0518 2.2874 -32.4849 -47.3741 -52.4686 -9.0993 -2.6786 6.4734 11.6243 -3.2649 -8.3594 -9.0993 -2.6786 6.4734 6.9903 20.2628 -14.5552 -1.2671 -4.0851 22.6739 15.0135 -2.5215 -1.4740 10.5997 -604.4376 -532.7355 -424.4336 -16.2003 -21.0848 -91.5822 54.4464 -6.6177 19.9171 -193.0413 -190.1816 -154.9820 23.5576 -9.7215 -18.5310 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:-2.1815,1.1115,.6412;-1.6,1.335,-.1463;-2.932,1.7118,.6292;2.4597,-.3064,-.5258;.0729,.2975,2.1303;-.17,-.6168,1.9185;-.2045,-1.2602,-1.7398;.745,-1.4033,-1.5662;-.734,.7889,1.8946;-.6677,-1.598,-.956;2.4908,-1.1676,-.9871;3.2372,-1.1295,-1.5913;1.8976,1.1902,.3763;1.2978,.8652,1.0975;2.5144,1.8035,.7868;-1.6595,-1.584,.7287;-2.3152,-2.2538,.9436;-2.1289,-.7259,.6799;-.4637,1.4288,-1.3146;.3981,1.5997,-.9013;-.3929,.4967,-1.6325; 0.000000 1.004150 0.000000 0.961116 1.586715 0.000000 4.991286 4.395344 5.871730 0.000000 2.821783 3.009659 3.644579 3.621632 0.000000 2.943541 3.180813 3.835754 3.603610 0.969483 0.000000 3.899062 3.349849 4.678063 3.079212 4.181088 3.714596 0.000000 4.445330 3.874653 5.295625 2.285986 4.124131 3.687607 0.975798 0.000000 1.941731 2.283291 2.698901 4.154192 0.973719 1.514802 4.205709 4.355430 0.000000 3.490524 3.182260 4.312130 3.410814 3.696863 3.077815 0.971068 1.551077 3.718506 0.000000 5.447550 4.868682 6.348990 0.977451 4.208429 3.978129 2.799956 1.854361 4.746679 3.187806 0.000000 6.274378 5.617769 7.145747 1.554703 5.089094 4.918333 3.447388 2.507331 5.621491 3.983863 0.961039 0.000000 4.088503 3.539425 4.864284 1.835617 2.683850 3.149405 3.860247 3.439188 3.064578 4.016192 2.787445 3.323600 0.000000 3.517787 3.188302 4.339064 2.314647 1.699837 2.241654 3.850312 3.542161 2.183921 3.761313 3.146572 3.868980 0.992717 0.000000 4.748867 4.244823 5.449432 2.485490 3.167625 3.787440 4.812766 4.353267 3.578910 4.973241 3.460456 3.844438 0.961802 1.567458 0.000000 2.746994 3.047932 3.534362 4.491549 2.916530 2.137675 2.883694 3.328796 2.801194 1.955065 4.510267 5.437539 4.524830 3.857585 5.375929 0.000000 3.381444 3.818170 4.025558 5.361934 3.690552 2.869059 3.555683 4.048060 3.558392 2.598623 5.291918 6.206307 5.470862 4.775507 6.309567 0.961532 0.000000 1.838561 2.282479 2.567104 4.762875 2.828290 2.320170 3.137509 3.709862 2.390798 2.360487 4.931088 5.840907 4.469555 3.801168 5.288661 0.979331 1.561575 0.000000 2.622318 1.632390 3.154460 3.489927 3.665392 3.837109 2.734780 3.089550 3.283461 3.054780 3.946870 4.507554 2.914106 3.039551 3.664065 3.831777 4.699877 3.375483 0.000000 3.044966 2.152267 3.666623 2.832771 3.315418 3.631336 3.040620 3.095238 3.123413 3.371038 3.470561 3.998111 2.012125 2.311756 2.714788 4.126367 5.061074 3.780795 0.970913 0.000000 2.957499 2.090094 3.610935 3.163328 3.796720 3.728067 1.770191 2.215611 3.555513 2.218225 3.391397 3.977825 3.124497 3.232179 4.001608 3.392489 4.230397 3.139380 0.987443 1.541718 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:2.3836,.4491,.6864;1.5798,.3935,1.2857;3.1459,.6441,1.2383;-2.4952,.3283,-.3602;.7899,1.4096,-1.4349;.8045,.5104,-1.797;-.6637,-1.9787,.5369;-1.4825,-1.6671,.1073;1.5024,1.3803,-.7719;.015,-1.972,-.1576;-2.8196,-.5711,-.5634;-3.7284,-.6125,-.2538;-1.4294,1.7708,.0305;-.6484,1.7063,-.5789;-1.7496,2.6758,-.0273;1.5719,-1.3892,-1.1866;2.1612,-2.0116,-1.6222;2.0989,-.9198,-.5076;.1053,.2232,1.9649;-.4981,.8751,1.573;-.2097,-.6392,1.6013; 1.4003700 0.9941622 0.8877229 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= 4.10D-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 6.19981909e-01 6.52012072e-01 2.03618145e-02 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 0.001197695 -0.002418870 0.002083920 -0.000649422 0.001386883 -0.001194363 -0.002638813 0.001872989 0.000282445 0.000761441 0.002982134 0.001409748 0.001953920 0.001178717 -0.000257328 -0.001327978 -0.004046261 0.000325037 -0.001279452 0.000939004 -0.001796621 0.002205037 -0.001608332 0.000496351 -0.003114920 0.000868366 -0.000468612 -0.001381603 -0.002195765 0.002558507 -0.003020048 -0.002833181 0.000002777 0.003305599 0.000348836 -0.002494877 -0.001704029 -0.001030218 -0.004097268 -0.000275608 0.000361330 0.002350016 0.002505322 0.002185148 0.001236118 0.005249961 0.000355345 -0.001369007 -0.002708517 -0.002744304 0.000840891 -0.002443244 0.003128021 0.000922334 -0.001243954 0.000700726 -0.000624475 0.003945093 0.000704088 0.000991411 0.000663519 -0.000134656 -0.001197003 0.005249961 0.002011499 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.324225100138 -535.324225977703 -0.000000877565 -535.324225970991 0.000000006712 -535.324225992290 -0.000000021299 -535.324225992459 -0.000000000170 -535.324225992502 -0.000000000043 -535.324225992510 -0.000000000008 -535.324225993 7 5.336066062495e+02 -2.056425587783e+03 5.924941228450e+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) PT4336.400S Mon Apr 24 06:38:41 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 -0.812872 0.444708 0.321670 0.377119 -0.591755 0.286567 -0.689452 0.374407 0.340637 0.352053 -0.638250 0.256195 -0.762837 0.431603 0.302207 -0.678583 0.291470 0.365510 -0.665592 0.316748 0.378451 -0.00000 -19.14488 -19.14201 -19.13895 -19.13159 -19.12587 -19.11101 -19.10145 -1.04087 -1.03329 -1.02414 -1.01854 -1.01269 -1.00100 -0.98540 -0.56746 -0.55796 -0.55014 -0.54064 -0.53334 -0.51897 -0.51618 -0.44584 -0.42958 -0.42144 -0.40067 -0.39680 -0.38457 -0.36082 -0.34025 -0.34011 -0.33799 -0.32838 -0.32110 -0.31383 -0.29633 -0.00562 0.01958 0.03577 0.04721 0.07311 0.08116 0.09828 0.10980 0.11438 0.12014 0.13734 0.13995 0.14785 0.16039 0.16589 0.17365 0.18251 0.18755 0.19327 0.20386 0.20735 0.21665 0.22739 0.22934 0.23409 0.24290 0.25123 0.25690 0.26210 0.26941 0.27682 0.28374 0.28982 0.29778 0.31483 0.31743 0.33293 0.39212 0.40713 0.43883 0.44627 0.46343 0.49215 0.50888 0.51893 0.52908 0.53858 0.54436 0.55581 0.57135 0.58377 0.61468 0.62394 0.63172 0.64207 0.64993 0.89582 0.91842 0.93765 0.95422 0.96779 0.96953 0.97879 0.98806 1.00533 1.01367 1.03007 1.03302 1.04362 1.05273 1.06259 1.06506 1.07076 1.08334 1.09294 1.10715 1.15109 1.20549 1.22882 1.25906 1.26312 1.28089 1.29054 1.31430 1.32024 1.33741 1.35183 1.36924 1.38193 1.39485 1.41038 1.43474 1.45948 1.46497 1.47584 1.49123 1.53604 1.54733 1.57320 1.58040 1.59400 1.63034 1.64005 1.67123 1.71133 1.72709 1.74292 1.78173 1.78555 1.81661 1.82808 1.85130 2.00765 2.01518 2.02034 2.04510 2.08505 2.16099 2.18222 2.20212 2.27838 2.29484 2.31101 2.35865 2.35994 2.42886 2.46490 2.46873 2.48433 2.50104 2.60381 2.62569 2.65283 2.67776 2.69338 2.73097 2.75769 2.78421 2.82446 2.85647 3.04503 3.06109 3.07463 3.09562 3.11273 3.12215 3.12565 3.13025 3.13823 3.14522 3.17233 3.18046 3.19582 3.22310 3.28792 3.30041 3.30606 3.31921 3.34586 3.36502 3.39097 3.65050 3.66956 3.68725 3.70709 3.73042 3.74242 3.77314 3.88569 3.89261 3.89810 3.91780 3.93129 3.93525 3.96972 4.97541 4.98344 4.98513 4.99487 5.00844 5.04799 5.05270 5.34973 5.37689 5.39590 5.40813 5.44803 5.45704 5.46978 5.62121 5.63070 5.64439 5.65801 5.67179 5.69012 5.71325 49.86905 49.88073 49.89372 49.90175 49.92512 49.93807 49.96860 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 -0.786736 0.424573 0.326847 0.365664 -0.584169 0.299577 -0.671377 0.363040 0.319716 0.345448 -0.646693 0.267404 -0.741869 0.415683 0.302856 -0.682550 0.300703 0.356651 -0.665142 0.329942 0.360432 -0.00000 4.79931748e-01 6.77595326e-01 -3.17173269e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2199 1.7223 -0.8062 2.2593 -28.3658 -45.4984 -54.1172 -8.0427 -0.6129 6.5602 14.2947 -2.8379 -11.4568 -8.0427 -0.6129 6.5602 -4.6394 25.1799 -12.5339 -0.0102 -1.0439 13.4861 13.2080 -7.5131 -6.5271 12.8282 -544.1476 -487.0190 -431.8342 -2.5724 6.7118 -80.3518 45.6838 -2.4763 21.5302 -179.9300 -190.6540 -157.1870 26.5377 -6.0085 -19.3126 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.324226 1.528E-9 1.635E-5 11.0087444,-1.0375913,-9.9711531,3.6985592,-5.4890072,0.2708149 C01 [X(H14O7)] -0.1342462 0.3858617 0.7894032 -0.000005976 0.000014650 0.000013990 0.000002757 -0.000015910 -0.000016462 -0.000019969 -0.000009696 -0.000002873 -0.000007598 0.000034912 0.000012371 -0.000001871 -0.000028779 -0.000041221 -0.000009888 0.000000319 0.000021088 0.000007181 0.000029951 0.000010220 0.000032374 -0.000014424 -0.000004989 0.000027332 0.000011831 0.000022784 -0.000015144 0.000000614 -0.000004655 -0.000015166 -0.000023479 0.000015230 0.000003726 -0.000000732 -0.000024085 0.000003681 -0.000014447 -0.000025924 -0.000011197 0.000012300 0.000017308 0.000005161 0.000010273 0.000006295 0.000017266 0.000001444 -0.000005840 -0.000010220 -0.000007083 0.000010561 -0.000010274 0.000006674 -0.000011131 0.000011313 0.000022796 0.000025097 0.000010935 -0.000000222 -0.000012108 -0.000014423 -0.000030992 -0.000005656 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:-2.1815,1.1115,.6412;-1.6,1.335,-.1463;-2.932,1.7118,.6292;2.4597,-.3064,-.5258;.0729,.2975,2.1303;-.17,-.6168,1.9185;-.2045,-1.2602,-1.7398;.745,-1.4033,-1.5662;-.734,.7889,1.8946;-.6677,-1.598,-.956;2.4908,-1.1676,-.9871;3.2372,-1.1294,-1.5913;1.8976,1.1902,.3763;1.2978,.8652,1.0975;2.5144,1.8035,.7868;-1.6595,-1.584,.7287;-2.3152,-2.2538,.9436;-2.1289,-.7259,.6799;-.4637,1.4288,-1.3146;.3981,1.5997,-.9013;-.3929,.4967,-1.6325; Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-solo/ CONF8 gas EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p)Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.1815,1.1115,.6412;-1.6,1.335,-.1463;-2.932,1.7118,.6292;2.4597,-.3064,-.5258;.0729,.2975,2.1303;-.17,-.6168,1.9185;-.2045,-1.2602,-1.7398;.745,-1.4033,-1.5662;-.734,.7889,1.8946;-.6677,-1.598,-.956;2.4908,-1.1676,-.9871;3.2372,-1.1295,-1.5913;1.8976,1.1902,.3763;1.2978,.8652,1.0975;2.5144,1.8035,.7868;-1.6595,-1.584,.7287;-2.3152,-2.2538,.9436;-2.1289,-.7259,.6799;-.4637,1.4288,-1.3146;.3981,1.5997,-.9013;-.3929,.4967,-1.6325; Optimization 7H2O-solo/ CONF8 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF8/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 4 4 5 5 5 7 7 7 8 10 11 13 13 16 16 19 19 2 3 9 18 19 11 13 6 9 14 8 10 21 11 16 12 14 15 17 18 20 21 1.0042 0.9611 1.9417 1.8386 1.6324 0.9775 1.8356 0.9695 0.9737 1.6998 0.9758 0.9711 1.7702 1.8544 1.9551 0.961 0.9927 0.9618 0.9615 0.9793 0.9709 0.9874 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A27 2 2 2 3 3 9 6 6 9 8 8 10 1 7 4 4 8 4 4 14 10 10 17 1 2 2 20 1 1 1 1 1 1 5 5 5 7 7 7 9 10 11 11 11 13 13 13 16 16 16 18 19 19 19 3 9 18 9 18 18 9 14 14 10 21 21 5 16 8 12 12 14 15 15 17 18 18 16 20 21 21 107.6612 96.4015 102.8485 133.9407 130.3027 78.4081 102.4366 111.2705 106.3512 105.6329 103.7848 104.2106 149.0802 159.2386 103.2629 106.6434 122.6794 105.9682 122.2292 106.6258 122.2461 101.9139 107.1355 152.9286 108.8642 103.0649 103.8555 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 1 11 7 5 7 1 11 7 5 7 2 4 8 14 21 2 4 8 14 21 19 13 11 13 19 19 13 11 13 19 10 10 5 2 4 10 10 5 2 4 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 169.9924 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 163.8173 166.2818 170.925 171.9873 187.3292 178.386 191.127 183.1252 193.6353 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 3 3 9 9 18 18 2 3 18 2 3 9 6 6 9 9 10 10 21 21 8 8 10 10 8 8 12 12 6 14 8 21 7 7 10 17 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 7 7 11 11 11 11 5 5 7 7 10 10 16 16 19 19 19 19 19 19 9 9 9 18 18 18 13 13 13 13 11 11 11 11 19 19 19 19 13 13 13 13 9 9 10 10 16 16 18 18 20 21 20 21 20 21 5 5 5 16 16 16 4 15 4 15 4 12 4 12 2 20 2 20 14 15 14 15 1 1 16 16 17 18 1 1 122.5778 -129.6092 -18.0925 89.7204 -96.5085 11.3044 -57.6335 -179.7811 44.2202 57.0281 -175.9961 -36.9832 -12.173 -146.6086 -121.1111 104.4533 -82.7268 160.891 22.827 -93.5552 -122.1299 -11.7166 -13.6615 96.7518 66.0799 -171.6929 -164.7651 -42.5379 -44.817 72.0454 105.1737 -3.8586 146.147 26.8633 -66.1082 164.421 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00044 0.00070 0.00100 0.00122 0.00203 0.00244 0.00337 0.00473 0.00509 0.00550 0.00618 0.00733 0.00851 0.00898 0.00952 0.01088 0.01234 0.01309 0.01369 0.01492 0.01493 0.01674 0.01801 0.01925 0.02011 0.02150 0.02225 0.02325 0.02701 0.02857 0.03092 0.03404 0.03543 0.03820 0.05102 0.05238 0.05639 0.06637 0.06887 0.07560 0.08143 0.09197 0.13211 0.38587 0.42217 0.43030 0.46290 0.47772 0.47822 0.48998 0.49565 0.50051 0.50919 0.54104 0.54209 0.54315 0.54322 Angle between quadratic step and forces= 66.91 degrees. 1 2 3 0.00197095 0.00000652 0.00000000 0.00000673 0.00000178 0.00000178 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 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 1.89757 1.81625 3.66934 3.47438 3.08477 1.84712 3.46881 1.83206 1.84006 3.21223 1.84399 1.83505 3.34518 3.50423 3.69454 1.81610 1.87596 1.81754 1.81703 1.85067 1.83476 1.86600 1.87904 1.68252 1.79504 2.33771 2.27421 1.36848 1.78786 1.94204 1.85618 1.84364 1.81139 1.81882 2.60194 2.77924 1.80228 1.86128 2.14116 1.84949 2.13330 1.86097 2.13360 1.77873 1.86987 2.66911 1.90004 1.79882 1.81262 2.96693 2.85915 2.90216 2.98320 3.00174 3.26951 3.11342 3.33579 3.19614 3.37957 2.13939 -2.26211 -0.31577 1.56592 -1.68439 0.19730 -1.00589 -3.13777 0.77179 0.99533 -3.07171 -0.64548 -0.21246 -2.55880 -2.11379 1.82305 -1.44386 2.80808 0.39841 -1.63285 -2.13157 -0.20449 -0.23844 1.68864 1.15331 -2.99661 -2.87569 -0.74243 -0.78220 1.25743 1.83563 -0.06735 2.55075 0.46885 -1.15380 2.86969 0.00002 0.00001 0.00002 -0.00000 0.00000 0.00003 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00003 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00559 -0.00129 0.00027 0.00011 -0.00078 0.00008 -0.00021 -0.00006 0.00013 -0.00003 -0.00118 -0.00124 0.00052 0.00006 0.00001 0.00003 0.00002 0.00014 -0.00003 0.00011 -0.00006 -0.00135 -0.00056 0.00334 -0.00210 0.00041 0.00003 0.00141 0.00062 0.00027 0.00078 0.00033 -0.00421 -0.00122 -0.00086 -0.00010 -0.00428 -0.00031 -0.00026 -0.00001 0.00217 0.00004 0.00006 0.00067 0.00124 -0.00026 -0.00003 0.00019 0.00031 0.00161 0.00020 0.00019 -0.00027 -0.00044 0.00125 0.00007 -0.00051 0.00333 0.00359 0.00013 0.00040 -0.00015 0.00011 -0.00233 -0.00306 -0.00262 0.00024 -0.00249 0.00145 -0.00287 -0.00222 -0.00377 -0.00313 -0.00114 0.00222 -0.00039 0.00297 0.00027 0.00160 0.00090 0.00223 -0.00143 -0.00217 -0.00738 -0.00811 0.00211 0.00394 -0.00243 -0.00352 0.00461 0.00320 -0.00111 -0.00371 -0.00002 0.00002 0.00559 -0.00129 0.00027 0.00011 -0.00078 0.00008 -0.00021 -0.00006 0.00013 -0.00003 -0.00118 -0.00124 0.00052 0.00006 0.00001 0.00003 0.00002 0.00014 -0.00003 0.00011 -0.00006 -0.00135 -0.00056 0.00334 -0.00210 0.00041 0.00003 0.00141 0.00061 0.00027 0.00078 0.00033 -0.00421 -0.00122 -0.00086 -0.00011 -0.00429 -0.00031 -0.00026 -0.00001 0.00217 0.00004 0.00006 0.00067 0.00124 -0.00026 -0.00003 0.00019 0.00031 0.00161 0.00020 0.00019 -0.00027 -0.00043 0.00125 0.00007 -0.00051 0.00333 0.00359 0.00013 0.00040 -0.00015 0.00011 -0.00233 -0.00306 -0.00262 0.00023 -0.00249 0.00145 -0.00287 -0.00222 -0.00377 -0.00313 -0.00113 0.00222 -0.00039 0.00296 0.00027 0.00160 0.00090 0.00223 -0.00144 -0.00217 -0.00738 -0.00811 0.00211 0.00394 -0.00243 -0.00352 0.00461 0.00320 -0.00111 -0.00371 1.89755 1.81626 3.67493 3.47309 3.08504 1.84723 3.46803 1.83214 1.83986 3.21217 1.84412 1.83502 3.34399 3.50299 3.69506 1.81616 1.87598 1.81757 1.81706 1.85080 1.83473 1.86611 1.87898 1.68117 1.79448 2.34104 2.27211 1.36889 1.78789 1.94344 1.85679 1.84391 1.81217 1.81915 2.59773 2.77802 1.80142 1.86116 2.13687 1.84919 2.13305 1.86096 2.13577 1.77878 1.86992 2.66978 1.90128 1.79857 1.81259 2.96712 2.85947 2.90377 2.98340 3.00193 3.26924 3.11299 3.33704 3.19621 3.37906 2.14271 -2.25851 -0.31564 1.56632 -1.68455 0.19741 -1.00822 -3.14083 0.76917 0.99556 -3.07420 -0.64403 -0.21533 -2.56103 -2.11756 1.81993 -1.44499 2.81030 0.39802 -1.62988 -2.13130 -0.20289 -0.23754 1.69087 1.15188 -2.99877 -2.88307 -0.75054 -0.78009 1.26137 1.83320 -0.07086 2.55535 0.47205 -1.15491 2.86598 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000009 0.007640 0.001971 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.612980e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 395.0193327686 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) -0.0187000725 0.000000 1.004150 0.000000 0.961116 1.586715 0.000000 4.991286 4.395344 5.871730 0.000000 2.821783 3.009659 3.644579 3.621632 0.000000 2.943541 3.180813 3.835754 3.603610 0.969483 0.000000 3.899062 3.349849 4.678063 3.079212 4.181088 3.714596 0.000000 4.445330 3.874653 5.295625 2.285986 4.124131 3.687607 0.975798 0.000000 1.941731 2.283291 2.698901 4.154192 0.973719 1.514802 4.205709 4.355430 0.000000 3.490524 3.182260 4.312130 3.410814 3.696863 3.077815 0.971068 1.551077 3.718506 0.000000 5.447550 4.868682 6.348990 0.977451 4.208429 3.978129 2.799956 1.854361 4.746679 3.187806 0.000000 6.274378 5.617769 7.145747 1.554703 5.089094 4.918333 3.447388 2.507331 5.621491 3.983863 0.961039 0.000000 4.088503 3.539425 4.864284 1.835617 2.683850 3.149405 3.860247 3.439188 3.064578 4.016192 2.787445 3.323600 0.000000 3.517787 3.188302 4.339064 2.314647 1.699837 2.241654 3.850312 3.542161 2.183921 3.761313 3.146572 3.868980 0.992717 0.000000 4.748867 4.244823 5.449432 2.485490 3.167625 3.787440 4.812766 4.353267 3.578910 4.973241 3.460456 3.844438 0.961802 1.567458 0.000000 2.746994 3.047932 3.534362 4.491549 2.916530 2.137675 2.883694 3.328796 2.801194 1.955065 4.510267 5.437539 4.524830 3.857585 5.375929 0.000000 3.381444 3.818170 4.025558 5.361934 3.690552 2.869059 3.555683 4.048060 3.558392 2.598623 5.291918 6.206307 5.470862 4.775507 6.309567 0.961532 0.000000 1.838561 2.282479 2.567104 4.762875 2.828290 2.320170 3.137509 3.709862 2.390798 2.360487 4.931088 5.840907 4.469555 3.801168 5.288661 0.979331 1.561575 0.000000 2.622318 1.632390 3.154460 3.489927 3.665392 3.837109 2.734780 3.089550 3.283461 3.054780 3.946870 4.507554 2.914106 3.039551 3.664065 3.831777 4.699877 3.375483 0.000000 3.044966 2.152267 3.666623 2.832771 3.315418 3.631336 3.040620 3.095238 3.123413 3.371038 3.470561 3.998111 2.012125 2.311756 2.714788 4.126367 5.061074 3.780795 0.970913 0.000000 2.957499 2.090094 3.610935 3.163328 3.796720 3.728067 1.770191 2.215611 3.555513 2.218225 3.391397 3.977825 3.124497 3.232179 4.001608 3.392489 4.230397 3.139380 0.987443 1.541718 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:2.3836,.4491,.6864;1.5798,.3935,1.2857;3.1459,.6441,1.2383;-2.4952,.3283,-.3602;.7899,1.4096,-1.4349;.8045,.5104,-1.797;-.6637,-1.9787,.5369;-1.4825,-1.6671,.1073;1.5024,1.3803,-.7719;.015,-1.972,-.1576;-2.8196,-.5711,-.5634;-3.7284,-.6125,-.2538;-1.4294,1.7708,.0305;-.6484,1.7063,-.5789;-1.7496,2.6758,-.0273;1.5719,-1.3892,-1.1866;2.1612,-2.0116,-1.6222;2.0989,-.9198,-.5076;.1053,.2232,1.9649;-.4981,.8751,1.573;-.2097,-.6392,1.6013; 1.4003700 0.9941622 0.8877229 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= 4.10D-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 -535.324225992508 -535.324225993 1 5.336066029887e+02 -2.056425589253e+03 5.924941275759e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6378 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068035. 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= 3.14D+01 1.28D+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= 1.75D+00 1.88D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.49D-02 1.17D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 4.69D-05 8.55D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 6.39D-08 2.68D-05. 33 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 3.82D-11 8.17D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 2.47D-14 2.14D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 351 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 61.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 66.519 -0.781 60.867 -0.240 1.555 56.848 76.056 -1.089 71.621 -0.292 2.699 67.766 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1719.700S Mon Apr 24 06:42:17 2023 -19.14488 -19.14201 -19.13895 -19.13159 -19.12587 -19.11101 -19.10145 -1.04087 -1.03329 -1.02414 -1.01854 -1.01269 -1.00100 -0.98540 -0.56746 -0.55796 -0.55014 -0.54064 -0.53334 -0.51897 -0.51618 -0.44584 -0.42958 -0.42143 -0.40067 -0.39680 -0.38457 -0.36082 -0.34025 -0.34011 -0.33799 -0.32838 -0.32110 -0.31383 -0.29633 -0.00562 0.01958 0.03577 0.04721 0.07311 0.08116 0.09828 0.10980 0.11438 0.12014 0.13734 0.13995 0.14785 0.16039 0.16589 0.17365 0.18251 0.18755 0.19327 0.20386 0.20735 0.21665 0.22739 0.22934 0.23409 0.24290 0.25123 0.25690 0.26210 0.26941 0.27682 0.28374 0.28982 0.29778 0.31483 0.31743 0.33293 0.39212 0.40713 0.43883 0.44627 0.46343 0.49215 0.50888 0.51893 0.52908 0.53858 0.54436 0.55581 0.57135 0.58377 0.61468 0.62394 0.63172 0.64207 0.64993 0.89582 0.91842 0.93765 0.95422 0.96779 0.96953 0.97879 0.98806 1.00533 1.01367 1.03007 1.03302 1.04362 1.05273 1.06259 1.06506 1.07076 1.08334 1.09294 1.10715 1.15109 1.20549 1.22882 1.25906 1.26312 1.28089 1.29054 1.31430 1.32024 1.33741 1.35183 1.36924 1.38193 1.39485 1.41038 1.43474 1.45948 1.46497 1.47584 1.49123 1.53604 1.54733 1.57320 1.58040 1.59400 1.63034 1.64005 1.67123 1.71133 1.72709 1.74292 1.78173 1.78555 1.81661 1.82808 1.85130 2.00765 2.01518 2.02034 2.04510 2.08505 2.16099 2.18222 2.20212 2.27838 2.29484 2.31101 2.35865 2.35994 2.42886 2.46490 2.46873 2.48433 2.50104 2.60381 2.62569 2.65283 2.67776 2.69338 2.73097 2.75769 2.78421 2.82446 2.85647 3.04503 3.06109 3.07463 3.09562 3.11273 3.12215 3.12565 3.13025 3.13823 3.14522 3.17233 3.18046 3.19582 3.22310 3.28792 3.30041 3.30606 3.31921 3.34586 3.36502 3.39097 3.65050 3.66956 3.68725 3.70709 3.73042 3.74242 3.77314 3.88569 3.89261 3.89810 3.91780 3.93129 3.93525 3.96972 4.97541 4.98344 4.98513 4.99487 5.00844 5.04799 5.05270 5.34973 5.37689 5.39590 5.40813 5.44803 5.45704 5.46978 5.62121 5.63070 5.64439 5.65801 5.67179 5.69012 5.71325 49.86905 49.88073 49.89372 49.90175 49.92512 49.93807 49.96860 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 -0.786736 0.424573 0.326847 0.365664 -0.584170 0.299577 -0.671377 0.363040 0.319716 0.345448 -0.646693 0.267404 -0.741868 0.415683 0.302856 -0.682549 0.300703 0.356651 -0.665142 0.329942 0.360432 -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 -0.035316 0.035124 0.037112 -0.013625 -0.023330 -0.025196 0.025231 -0.00000 4.79931698e-01 6.77595190e-01 -3.17173262e-01 6.65189984e+01 -7.80630081e-01 6.08670578e+01 -2.40331441e-01 1.55528594e+00 5.68476663e+01 -1.8163 -0.0004 -0.0004 0.0012 2.1579 6.8584 47.6353 61.9109 74.3293 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 47.6339 61.9104 74.3292 86.7938 98.4120 124.5305 159.7271 171.0456 182.3479 202.5992 212.1991 226.8798 238.4127 260.1556 264.1783 289.7273 312.2790 315.0918 329.2000 402.7191 404.8317 471.1434 498.9007 532.7037 542.9545 578.2212 605.8986 644.6069 675.9482 691.6529 736.8486 772.7131 850.2163 919.8869 1008.2922 1137.9509 1634.1919 1647.0370 1654.8934 1665.4595 1679.1021 1710.0118 1732.6336 3054.0041 3276.5338 3391.0728 3533.6113 3559.7193 3612.2108 3663.1131 3708.9487 3715.3455 3762.1537 3879.3388 3886.0360 3888.5002 3891.5845 4.5130 5.5843 6.1327 6.9495 6.9174 4.5361 5.1555 4.2076 3.6904 1.3219 5.3067 5.7693 5.6980 3.7940 1.3589 4.1796 4.5504 1.1899 1.1627 1.0915 1.0616 1.0617 1.0621 1.0462 1.0326 1.0788 1.0778 1.0465 1.0688 1.0538 1.0546 1.0703 1.0550 1.0677 1.0514 1.0386 1.0750 1.0739 1.0707 1.0733 1.0696 1.0731 1.0653 1.0701 1.0661 1.0643 1.0618 1.0598 1.0549 1.0557 1.0742 1.0665 1.0707 1.0663 1.0679 1.0671 1.0693 0.0060 0.0126 0.0200 0.0308 0.0395 0.0414 0.0775 0.0725 0.0723 0.0320 0.1408 0.1750 0.1908 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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:-2.1815,1.1115,.6412;-1.6,1.335,-.1463;-2.932,1.7118,.6292;2.4597,-.3064,-.5258;.0729,.2975,2.1303;-.17,-.6168,1.9185;-.2045,-1.2602,-1.7398;.745,-1.4033,-1.5662;-.734,.7889,1.8946;-.6677,-1.598,-.956;2.4908,-1.1676,-.9871;3.2372,-1.1294,-1.5913;1.8976,1.1902,.3763;1.2978,.8652,1.0975;2.5144,1.8035,.7868;-1.6595,-1.584,.7287;-2.3152,-2.2538,.9436;-2.1289,-.7259,.6799;-.4637,1.4288,-1.3146;.3981,1.5997,-.9013;-.3929,.4967,-1.6325; Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=readoutput=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.1815,1.1115,.6412;-1.6,1.335,-.1463;-2.932,1.7118,.6292;2.4597,-.3064,-.5258;.0729,.2975,2.1303;-.17,-.6168,1.9185;-.2045,-1.2602,-1.7398;.745,-1.4033,-1.5662;-.734,.7889,1.8946;-.6677,-1.598,-.956;2.4908,-1.1676,-.9871;3.2372,-1.1295,-1.5913;1.8976,1.1902,.3763;1.2978,.8652,1.0975;2.5144,1.8035,.7868;-1.6595,-1.584,.7287;-2.3152,-2.2538,.9436;-2.1289,-.7259,.6799;-.4637,1.4288,-1.3146;.3981,1.5997,-.9013;-.3929,.4967,-1.6325; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 7H2O-solo/ CONF8 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 395.0193327686 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) -0.0187000725 0.000000 1.004150 0.000000 0.961116 1.586715 0.000000 4.991286 4.395344 5.871730 0.000000 2.821783 3.009659 3.644579 3.621632 0.000000 2.943541 3.180813 3.835754 3.603610 0.969483 0.000000 3.899062 3.349849 4.678063 3.079212 4.181088 3.714596 0.000000 4.445330 3.874653 5.295625 2.285986 4.124131 3.687607 0.975798 0.000000 1.941731 2.283291 2.698901 4.154192 0.973719 1.514802 4.205709 4.355430 0.000000 3.490524 3.182260 4.312130 3.410814 3.696863 3.077815 0.971068 1.551077 3.718506 0.000000 5.447550 4.868682 6.348990 0.977451 4.208429 3.978129 2.799956 1.854361 4.746679 3.187806 0.000000 6.274378 5.617769 7.145747 1.554703 5.089094 4.918333 3.447388 2.507331 5.621491 3.983863 0.961039 0.000000 4.088503 3.539425 4.864284 1.835617 2.683850 3.149405 3.860247 3.439188 3.064578 4.016192 2.787445 3.323600 0.000000 3.517787 3.188302 4.339064 2.314647 1.699837 2.241654 3.850312 3.542161 2.183921 3.761313 3.146572 3.868980 0.992717 0.000000 4.748867 4.244823 5.449432 2.485490 3.167625 3.787440 4.812766 4.353267 3.578910 4.973241 3.460456 3.844438 0.961802 1.567458 0.000000 2.746994 3.047932 3.534362 4.491549 2.916530 2.137675 2.883694 3.328796 2.801194 1.955065 4.510267 5.437539 4.524830 3.857585 5.375929 0.000000 3.381444 3.818170 4.025558 5.361934 3.690552 2.869059 3.555683 4.048060 3.558392 2.598623 5.291918 6.206307 5.470862 4.775507 6.309567 0.961532 0.000000 1.838561 2.282479 2.567104 4.762875 2.828290 2.320170 3.137509 3.709862 2.390798 2.360487 4.931088 5.840907 4.469555 3.801168 5.288661 0.979331 1.561575 0.000000 2.622318 1.632390 3.154460 3.489927 3.665392 3.837109 2.734780 3.089550 3.283461 3.054780 3.946870 4.507554 2.914106 3.039551 3.664065 3.831777 4.699877 3.375483 0.000000 3.044966 2.152267 3.666623 2.832771 3.315418 3.631336 3.040620 3.095238 3.123413 3.371038 3.470561 3.998111 2.012125 2.311756 2.714788 4.126367 5.061074 3.780795 0.970913 0.000000 2.957499 2.090094 3.610935 3.163328 3.796720 3.728067 1.770191 2.215611 3.555513 2.218225 3.391397 3.977825 3.124497 3.232179 4.001608 3.392489 4.230397 3.139380 0.987443 1.541718 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:2.3836,.4491,.6864;1.5798,.3935,1.2857;3.1459,.6441,1.2383;-2.4952,.3283,-.3602;.7899,1.4096,-1.4349;.8045,.5104,-1.797;-.6637,-1.9787,.5369;-1.4825,-1.6671,.1073;1.5024,1.3803,-.7719;.015,-1.972,-.1576;-2.8196,-.5711,-.5634;-3.7284,-.6125,-.2538;-1.4294,1.7708,.0305;-.6484,1.7063,-.5789;-1.7496,2.6758,-.0273;1.5719,-1.3892,-1.1866;2.1612,-2.0116,-1.6222;2.0989,-.9198,-.5076;.1053,.2232,1.9649;-.4981,.8751,1.573;-.2097,-.6392,1.6013; 1.4003700 0.9941622 0.8877229 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= 4.10D-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 -535.324225992506 -535.324225993 1 5.336066079603e+02 -2.056425590627e+03 5.924941239783e+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. PT25.700S Mon Apr 24 06:42:20 2023 -19.14488 -19.14201 -19.13895 -19.13159 -19.12587 -19.11101 -19.10145 -1.04087 -1.03329 -1.02414 -1.01854 -1.01269 -1.00100 -0.98540 -0.56746 -0.55796 -0.55014 -0.54064 -0.53334 -0.51897 -0.51618 -0.44584 -0.42958 -0.42144 -0.40067 -0.39680 -0.38457 -0.36082 -0.34025 -0.34011 -0.33799 -0.32838 -0.32110 -0.31383 -0.29633 -0.00562 0.01958 0.03577 0.04721 0.07311 0.08116 0.09828 0.10980 0.11438 0.12014 0.13734 0.13995 0.14785 0.16039 0.16589 0.17365 0.18251 0.18755 0.19327 0.20386 0.20735 0.21665 0.22739 0.22934 0.23409 0.24290 0.25123 0.25690 0.26210 0.26941 0.27682 0.28374 0.28982 0.29778 0.31483 0.31743 0.33293 0.39212 0.40713 0.43883 0.44627 0.46343 0.49215 0.50888 0.51893 0.52908 0.53858 0.54436 0.55581 0.57135 0.58377 0.61468 0.62394 0.63172 0.64207 0.64993 0.89582 0.91842 0.93765 0.95422 0.96779 0.96953 0.97879 0.98806 1.00533 1.01367 1.03007 1.03302 1.04362 1.05273 1.06259 1.06506 1.07076 1.08334 1.09294 1.10715 1.15109 1.20549 1.22882 1.25906 1.26312 1.28089 1.29054 1.31430 1.32024 1.33741 1.35183 1.36924 1.38193 1.39485 1.41038 1.43474 1.45948 1.46497 1.47584 1.49123 1.53604 1.54733 1.57320 1.58040 1.59400 1.63034 1.64005 1.67123 1.71133 1.72709 1.74292 1.78173 1.78555 1.81661 1.82808 1.85130 2.00765 2.01518 2.02034 2.04510 2.08505 2.16099 2.18222 2.20212 2.27838 2.29484 2.31101 2.35865 2.35994 2.42886 2.46490 2.46873 2.48433 2.50104 2.60381 2.62569 2.65283 2.67776 2.69338 2.73097 2.75769 2.78421 2.82446 2.85647 3.04503 3.06109 3.07463 3.09562 3.11273 3.12215 3.12565 3.13025 3.13823 3.14522 3.17233 3.18046 3.19582 3.22310 3.28792 3.30041 3.30606 3.31921 3.34586 3.36502 3.39097 3.65050 3.66956 3.68725 3.70709 3.73042 3.74242 3.77314 3.88569 3.89261 3.89810 3.91780 3.93129 3.93525 3.96972 4.97541 4.98344 4.98513 4.99487 5.00844 5.04799 5.05270 5.34973 5.37689 5.39590 5.40813 5.44803 5.45704 5.46978 5.62121 5.63070 5.64439 5.65801 5.67179 5.69012 5.71325 49.86905 49.88073 49.89372 49.90175 49.92512 49.93807 49.96860 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 -0.786736 0.424573 0.326847 0.365664 -0.584169 0.299577 -0.671377 0.363040 0.319716 0.345448 -0.646693 0.267404 -0.741869 0.415683 0.302856 -0.682550 0.300703 0.356651 -0.665142 0.329942 0.360432 -0.00000 1.2199 1.7223 -0.8062 2.2593 -28.3658 -45.4984 -54.1172 -8.0427 -0.6129 6.5602 14.2947 -2.8379 -11.4568 -8.0427 -0.6129 6.5602 -4.6394 25.1799 -12.5339 -0.0102 -1.0439 13.4861 13.2080 -7.5131 -6.5271 12.8282 -544.1475 -487.0190 -431.8342 -2.5724 6.7118 -80.3518 45.6838 -2.4764 21.5302 -179.9300 -190.6540 -157.1870 26.5377 -6.0085 -19.3126 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF8 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.324226 RMSD=1.724e-09 Dipole=-0.1342463,0.3858618,0.7894033 Quadrupole=11.008745,-1.0375922,-9.9711528,3.6985599,-5.4890076,0.2708155 PG=C01 [X(H14O7)] 0 -2.1815133719 1.1114836126 0.6412106606 0 -1.5999927613 1.3349694565 -0.1463207252 0 -2.9319739336 1.7118243453 0.6292239804 0 2.4596659565 -0.3064387311 -0.5257874878 0 0.0729176094 0.297506706 2.1303192815 0 -0.1700346794 -0.6168170494 1.9184601292 0 -0.2045373818 -1.2602026959 -1.7398300951 0 0.7449605194 -1.4033054154 -1.5661726488 0 -0.7339866745 0.7888899753 1.8945731567 0 -0.6677197749 -1.5979526495 -0.9560189575 0 2.4907530573 -1.1676159611 -0.98710971 0 3.2371648045 -1.129449722 -1.5912685433 0 1.8976395592 1.1901749895 0.3763003304 0 1.2978498302 0.8651920036 1.0974978425 0 2.514407895 1.8034794745 0.7868091499 0 -1.6595494338 -1.5840443459 0.728723771 0 -2.3151756254 -2.2537563594 0.9436268594 0 -2.1289379773 -0.7259174995 0.6799190825 0 -0.4637252817 1.4288471362 -1.3145587485 0 0.3980603929 1.5997046061 -0.9012737124 0 -0.3928696726 0.496663507 -1.6324537316 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.1815,1.1115,.6412;-1.6,1.335,-.1463;-2.932,1.7118,.6292;2.4597,-.3064,-.5258;.0729,.2975,2.1303;-.17,-.6168,1.9185;-.2045,-1.2602,-1.7398;.745,-1.4033,-1.5662;-.734,.7889,1.8946;-.6677,-1.598,-.956;2.4908,-1.1676,-.9871;3.2372,-1.1295,-1.5913;1.8976,1.1902,.3763;1.2978,.8652,1.0975;2.5144,1.8035,.7868;-1.6595,-1.584,.7287;-2.3152,-2.2538,.9436;-2.1289,-.7259,.6799;-.4637,1.4288,-1.3146;.3981,1.5997,-.9013;-.3929,.4967,-1.6325; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 7H2O-solo/ CONF8 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 395.0193327686 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) -0.0187000725 0.000000 1.004150 0.000000 0.961116 1.586715 0.000000 4.991286 4.395344 5.871730 0.000000 2.821783 3.009659 3.644579 3.621632 0.000000 2.943541 3.180813 3.835754 3.603610 0.969483 0.000000 3.899062 3.349849 4.678063 3.079212 4.181088 3.714596 0.000000 4.445330 3.874653 5.295625 2.285986 4.124131 3.687607 0.975798 0.000000 1.941731 2.283291 2.698901 4.154192 0.973719 1.514802 4.205709 4.355430 0.000000 3.490524 3.182260 4.312130 3.410814 3.696863 3.077815 0.971068 1.551077 3.718506 0.000000 5.447550 4.868682 6.348990 0.977451 4.208429 3.978129 2.799956 1.854361 4.746679 3.187806 0.000000 6.274378 5.617769 7.145747 1.554703 5.089094 4.918333 3.447388 2.507331 5.621491 3.983863 0.961039 0.000000 4.088503 3.539425 4.864284 1.835617 2.683850 3.149405 3.860247 3.439188 3.064578 4.016192 2.787445 3.323600 0.000000 3.517787 3.188302 4.339064 2.314647 1.699837 2.241654 3.850312 3.542161 2.183921 3.761313 3.146572 3.868980 0.992717 0.000000 4.748867 4.244823 5.449432 2.485490 3.167625 3.787440 4.812766 4.353267 3.578910 4.973241 3.460456 3.844438 0.961802 1.567458 0.000000 2.746994 3.047932 3.534362 4.491549 2.916530 2.137675 2.883694 3.328796 2.801194 1.955065 4.510267 5.437539 4.524830 3.857585 5.375929 0.000000 3.381444 3.818170 4.025558 5.361934 3.690552 2.869059 3.555683 4.048060 3.558392 2.598623 5.291918 6.206307 5.470862 4.775507 6.309567 0.961532 0.000000 1.838561 2.282479 2.567104 4.762875 2.828290 2.320170 3.137509 3.709862 2.390798 2.360487 4.931088 5.840907 4.469555 3.801168 5.288661 0.979331 1.561575 0.000000 2.622318 1.632390 3.154460 3.489927 3.665392 3.837109 2.734780 3.089550 3.283461 3.054780 3.946870 4.507554 2.914106 3.039551 3.664065 3.831777 4.699877 3.375483 0.000000 3.044966 2.152267 3.666623 2.832771 3.315418 3.631336 3.040620 3.095238 3.123413 3.371038 3.470561 3.998111 2.012125 2.311756 2.714788 4.126367 5.061074 3.780795 0.970913 0.000000 2.957499 2.090094 3.610935 3.163328 3.796720 3.728067 1.770191 2.215611 3.555513 2.218225 3.391397 3.977825 3.124497 3.232179 4.001608 3.392489 4.230397 3.139380 0.987443 1.541718 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:2.3836,.4491,.6864;1.5798,.3935,1.2857;3.1459,.6441,1.2383;-2.4952,.3283,-.3602;.7899,1.4096,-1.4349;.8045,.5104,-1.797;-.6637,-1.9787,.5369;-1.4825,-1.6671,.1073;1.5024,1.3803,-.7719;.015,-1.972,-.1576;-2.8196,-.5711,-.5634;-3.7284,-.6125,-.2538;-1.4294,1.7708,.0305;-.6484,1.7063,-.5789;-1.7496,2.6758,-.0273;1.5719,-1.3892,-1.1866;2.1612,-2.0116,-1.6222;2.0989,-.9198,-.5076;.1053,.2232,1.9649;-.4981,.8751,1.573;-.2097,-.6392,1.6013; 1.4003700 0.9941622 0.8877229 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= 4.10D-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 -535.324225992506 -535.324225993 1 5.336066079603e+02 -2.056425590627e+03 5.924941239783e+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 7.1305 173.88 0.0256 0.000 35 36 0.70042 -535.062184301 2 Singlet-A 7.5608 163.98 0.0561 0.000 34 36 0.69418 3 Singlet-A 7.7072 160.87 0.0202 0.000 33 36 0.59751 33 37 0.24202 33 39 0.12004 35 37 -0.21496 4 Singlet-A 7.8534 157.87 0.0185 0.000 31 36 -0.15606 32 36 0.65840 35 37 -0.10242 5 Singlet-A 7.8809 157.32 0.0029 0.000 32 36 0.13067 33 36 0.20067 35 37 0.65529 6 Singlet-A 7.9941 155.09 0.0411 0.000 29 38 -0.11918 30 36 -0.11621 31 36 0.61538 31 37 -0.19845 32 36 0.17164 7 Singlet-A 8.0888 153.28 0.0954 0.000 29 36 0.64510 29 37 -0.15505 31 38 -0.13711 8 Singlet-A 8.0998 153.07 0.0648 0.000 30 36 0.60577 30 37 0.22426 31 36 0.11917 34 37 -0.17023 9 Singlet-A 8.2903 149.55 0.0021 0.000 34 37 -0.25490 35 38 0.63485 10 Singlet-A 8.3274 148.89 0.0054 0.000 30 36 0.14680 33 36 0.13205 33 37 -0.12768 34 37 0.59108 35 38 0.20662 35 39 0.15663 11 Singlet-A 8.3959 147.67 0.0073 0.000 28 36 -0.10158 33 36 -0.26127 33 37 0.53998 33 39 0.22217 34 37 0.16371 35 38 0.15740 12 Singlet-A 8.6213 143.81 0.0069 0.000 33 37 0.13982 34 37 -0.12352 34 38 0.10480 35 39 0.64617 13 Singlet-A 8.6699 143.00 0.0150 0.000 28 36 0.14736 32 37 0.65585 14 Singlet-A 8.7393 141.87 0.0143 0.000 28 36 -0.17595 34 38 0.64888 35 39 -0.11944 15 Singlet-A 8.8118 140.70 0.0019 0.000 28 36 0.56388 30 37 -0.14138 31 36 0.13386 31 37 0.18971 32 37 -0.14133 34 38 0.21017 16 Singlet-A 8.8589 139.95 0.0218 0.000 29 37 -0.10899 30 36 -0.18997 30 37 0.29581 31 37 0.17484 33 37 -0.20741 33 38 0.30118 33 39 0.38172 35 39 0.12447 17 Singlet-A 8.9095 139.16 0.0120 0.000 28 36 -0.20235 29 36 -0.13502 29 37 -0.30147 31 36 0.12766 31 37 0.36717 31 38 -0.24162 33 37 0.11603 33 38 -0.15012 33 39 -0.20951 18 Singlet-A 8.9228 138.95 0.0053 0.000 28 36 0.20755 30 36 -0.17204 30 37 0.49800 30 39 -0.11560 31 36 -0.10087 31 37 -0.10807 33 37 0.15664 33 38 -0.20238 33 39 -0.17315 19 Singlet-A 8.9346 138.77 0.0050 0.000 29 36 0.18071 29 37 0.30536 29 38 0.29596 29 39 -0.12915 31 36 0.14157 31 37 0.33960 31 38 0.18693 32 38 -0.23486 20 Singlet-A 9.1147 136.03 0.0011 0.000 29 37 0.22914 32 38 0.31192 34 39 0.56281 PT1575.200S Mon Apr 24 06:45:38 2023 -19.14488 -19.14201 -19.13895 -19.13159 -19.12587 -19.11101 -19.10145 -1.04087 -1.03329 -1.02414 -1.01854 -1.01269 -1.00100 -0.98540 -0.56746 -0.55796 -0.55014 -0.54064 -0.53334 -0.51897 -0.51618 -0.44584 -0.42958 -0.42144 -0.40067 -0.39680 -0.38457 -0.36082 -0.34025 -0.34011 -0.33799 -0.32838 -0.32110 -0.31383 -0.29633 -0.00562 0.01958 0.03577 0.04721 0.07311 0.08116 0.09828 0.10980 0.11438 0.12014 0.13734 0.13995 0.14785 0.16039 0.16589 0.17365 0.18251 0.18755 0.19327 0.20386 0.20735 0.21665 0.22739 0.22934 0.23409 0.24290 0.25123 0.25690 0.26210 0.26941 0.27682 0.28374 0.28982 0.29778 0.31483 0.31743 0.33293 0.39212 0.40713 0.43883 0.44627 0.46343 0.49215 0.50888 0.51893 0.52908 0.53858 0.54436 0.55581 0.57135 0.58377 0.61468 0.62394 0.63172 0.64207 0.64993 0.89582 0.91842 0.93765 0.95422 0.96779 0.96953 0.97879 0.98806 1.00533 1.01367 1.03007 1.03302 1.04362 1.05273 1.06259 1.06506 1.07076 1.08334 1.09294 1.10715 1.15109 1.20549 1.22882 1.25906 1.26312 1.28089 1.29054 1.31430 1.32024 1.33741 1.35183 1.36924 1.38193 1.39485 1.41038 1.43474 1.45948 1.46497 1.47584 1.49123 1.53604 1.54733 1.57320 1.58040 1.59400 1.63034 1.64005 1.67123 1.71133 1.72709 1.74292 1.78173 1.78555 1.81661 1.82808 1.85130 2.00765 2.01518 2.02034 2.04510 2.08505 2.16099 2.18222 2.20212 2.27838 2.29484 2.31101 2.35865 2.35994 2.42886 2.46490 2.46873 2.48433 2.50104 2.60381 2.62569 2.65283 2.67776 2.69338 2.73097 2.75769 2.78421 2.82446 2.85647 3.04503 3.06109 3.07463 3.09562 3.11273 3.12215 3.12565 3.13025 3.13823 3.14522 3.17233 3.18046 3.19582 3.22310 3.28792 3.30041 3.30606 3.31921 3.34586 3.36502 3.39097 3.65050 3.66956 3.68725 3.70709 3.73042 3.74242 3.77314 3.88569 3.89261 3.89810 3.91780 3.93129 3.93525 3.96972 4.97541 4.98344 4.98513 4.99487 5.00844 5.04799 5.05270 5.34973 5.37689 5.39590 5.40813 5.44803 5.45704 5.46978 5.62121 5.63070 5.64439 5.65801 5.67179 5.69012 5.71325 49.86905 49.88073 49.89372 49.90175 49.92512 49.93807 49.96860 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 -0.786736 0.424573 0.326847 0.365664 -0.584169 0.299577 -0.671377 0.363040 0.319716 0.345448 -0.646693 0.267404 -0.741869 0.415683 0.302856 -0.682550 0.300703 0.356651 -0.665142 0.329942 0.360432 -0.00000 1.2199 1.7223 -0.8062 2.2593 -28.3658 -45.4984 -54.1172 -8.0427 -0.6129 6.5602 14.2947 -2.8379 -11.4568 -8.0427 -0.6129 6.5602 -4.6394 25.1799 -12.5339 -0.0102 -1.0439 13.4861 13.2080 -7.5131 -6.5271 12.8282 -544.1475 -487.0190 -431.8342 -2.5724 6.7118 -80.3518 45.6838 -2.4764 21.5302 -179.9300 -190.6540 -157.1870 26.5377 -6.0085 -19.3126 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF8gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.324226 RMSD=1.724e-09 PG=C01 [X(H14O7)] 0 -2.1815133719 1.1114836126 0.6412106606 0 -1.5999927613 1.3349694565 -0.1463207252 0 -2.9319739336 1.7118243453 0.6292239804 0 2.4596659565 -0.3064387311 -0.5257874878 0 0.0729176094 0.297506706 2.1303192815 0 -0.1700346794 -0.6168170494 1.9184601292 0 -0.2045373818 -1.2602026959 -1.7398300951 0 0.7449605194 -1.4033054154 -1.5661726488 0 -0.7339866745 0.7888899753 1.8945731567 0 -0.6677197749 -1.5979526495 -0.9560189575 0 2.4907530573 -1.1676159611 -0.98710971 0 3.2371648045 -1.129449722 -1.5912685433 0 1.8976395592 1.1901749895 0.3763003304 0 1.2978498302 0.8651920036 1.0974978425 0 2.514407895 1.8034794745 0.7868091499 0 -1.6595494338 -1.5840443459 0.728723771 0 -2.3151756254 -2.2537563594 0.9436268594 0 -2.1289379773 -0.7259174995 0.6799190825 0 -0.4637252817 1.4288471362 -1.3145587485 0 0.3980603929 1.5997046061 -0.9012737124 0 -0.3928696726 0.496663507 -1.6324537316 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.1815,1.1115,.6412;-1.6,1.335,-.1463;-2.932,1.7118,.6292;2.4597,-.3064,-.5258;.0729,.2975,2.1303;-.17,-.6168,1.9185;-.2045,-1.2602,-1.7398;.745,-1.4033,-1.5662;-.734,.7889,1.8946;-.6677,-1.598,-.956;2.4908,-1.1676,-.9871;3.2372,-1.1295,-1.5913;1.8976,1.1902,.3763;1.2978,.8652,1.0975;2.5144,1.8035,.7868;-1.6595,-1.584,.7287;-2.3152,-2.2538,.9436;-2.1289,-.7259,.6799;-.4637,1.4288,-1.3146;.3981,1.5997,-.9013;-.3929,.4967,-1.6325; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 7H2O-solo/ CONF8 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 441 A 399 A 399 560 441 35 35 395.0193327686 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) -0.0187000725 0.000000 1.004150 0.000000 0.961116 1.586715 0.000000 4.991286 4.395344 5.871730 0.000000 2.821783 3.009659 3.644579 3.621632 0.000000 2.943541 3.180813 3.835754 3.603610 0.969483 0.000000 3.899062 3.349849 4.678063 3.079212 4.181088 3.714596 0.000000 4.445330 3.874653 5.295625 2.285986 4.124131 3.687607 0.975798 0.000000 1.941731 2.283291 2.698901 4.154192 0.973719 1.514802 4.205709 4.355430 0.000000 3.490524 3.182260 4.312130 3.410814 3.696863 3.077815 0.971068 1.551077 3.718506 0.000000 5.447550 4.868682 6.348990 0.977451 4.208429 3.978129 2.799956 1.854361 4.746679 3.187806 0.000000 6.274378 5.617769 7.145747 1.554703 5.089094 4.918333 3.447388 2.507331 5.621491 3.983863 0.961039 0.000000 4.088503 3.539425 4.864284 1.835617 2.683850 3.149405 3.860247 3.439188 3.064578 4.016192 2.787445 3.323600 0.000000 3.517787 3.188302 4.339064 2.314647 1.699837 2.241654 3.850312 3.542161 2.183921 3.761313 3.146572 3.868980 0.992717 0.000000 4.748867 4.244823 5.449432 2.485490 3.167625 3.787440 4.812766 4.353267 3.578910 4.973241 3.460456 3.844438 0.961802 1.567458 0.000000 2.746994 3.047932 3.534362 4.491549 2.916530 2.137675 2.883694 3.328796 2.801194 1.955065 4.510267 5.437539 4.524830 3.857585 5.375929 0.000000 3.381444 3.818170 4.025558 5.361934 3.690552 2.869059 3.555683 4.048060 3.558392 2.598623 5.291918 6.206307 5.470862 4.775507 6.309567 0.961532 0.000000 1.838561 2.282479 2.567104 4.762875 2.828290 2.320170 3.137509 3.709862 2.390798 2.360487 4.931088 5.840907 4.469555 3.801168 5.288661 0.979331 1.561575 0.000000 2.622318 1.632390 3.154460 3.489927 3.665392 3.837109 2.734780 3.089550 3.283461 3.054780 3.946870 4.507554 2.914106 3.039551 3.664065 3.831777 4.699877 3.375483 0.000000 3.044966 2.152267 3.666623 2.832771 3.315418 3.631336 3.040620 3.095238 3.123413 3.371038 3.470561 3.998111 2.012125 2.311756 2.714788 4.126367 5.061074 3.780795 0.970913 0.000000 2.957499 2.090094 3.610935 3.163328 3.796720 3.728067 1.770191 2.215611 3.555513 2.218225 3.391397 3.977825 3.124497 3.232179 4.001608 3.392489 4.230397 3.139380 0.987443 1.541718 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:2.3836,.4491,.6864;1.5798,.3935,1.2857;3.1459,.6441,1.2383;-2.4952,.3283,-.3602;.7899,1.4096,-1.4349;.8045,.5104,-1.797;-.6637,-1.9787,.5369;-1.4825,-1.6671,.1073;1.5024,1.3803,-.7719;.015,-1.972,-.1576;-2.8196,-.5711,-.5634;-3.7284,-.6125,-.2538;-1.4294,1.7708,.0305;-.6484,1.7063,-.5789;-1.7496,2.6758,-.0273;1.5719,-1.3892,-1.1866;2.1612,-2.0116,-1.6222;2.0989,-.9198,-.5076;.1053,.2232,1.9649;-.4981,.8751,1.573;-.2097,-.6392,1.6013; 1.4003700 0.9941622 0.8877229 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 399 RedAO= T EigKep= 2.50D-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 -535.329821263582 -535.345876884911 -0.016055621329 -535.345986111337 -0.000109226427 -535.346047717292 -0.000061605955 -535.346060381731 -0.000012664439 -535.346060635430 -0.000000253699 -535.346060675091 -0.000000039661 -535.346060680714 -0.000000005622 -535.346060680794 -0.000000000080 -535.346060681 9 5.335472685631e+02 -2.056506400545e+03 5.926124386054e+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. PT526.200S Mon Apr 24 06:46:44 2023 -19.14318 -19.14004 -19.13689 -19.13095 -19.12508 -19.11028 -19.10145 -1.03819 -1.03050 -1.02136 -1.01640 -1.01036 -0.99892 -0.98365 -0.56448 -0.55503 -0.54729 -0.53831 -0.53130 -0.51710 -0.51460 -0.44475 -0.42874 -0.42046 -0.40031 -0.39656 -0.38427 -0.36144 -0.33898 -0.33881 -0.33695 -0.32799 -0.32090 -0.31344 -0.29676 -0.00568 0.01881 0.03500 0.04639 0.07211 0.08008 0.09792 0.10991 0.11394 0.12012 0.13700 0.13944 0.14654 0.15797 0.16424 0.17303 0.18059 0.18560 0.19149 0.20136 0.20457 0.21325 0.22370 0.22607 0.23156 0.24083 0.24852 0.25449 0.26009 0.26607 0.27282 0.28211 0.28684 0.29334 0.30712 0.31186 0.32088 0.37404 0.38888 0.41490 0.42816 0.43754 0.46136 0.47994 0.48766 0.49789 0.50136 0.51693 0.52403 0.52584 0.53870 0.54772 0.57063 0.57422 0.58304 0.58814 0.60389 0.62824 0.64385 0.66109 0.66738 0.68029 0.70543 0.70848 0.72330 0.74082 0.75952 0.77218 0.78243 0.80182 0.80593 0.82404 0.82691 0.83383 0.84002 0.85063 0.85714 0.88383 0.88995 0.89986 0.90384 0.90881 0.91856 0.92186 0.93981 0.95236 0.95804 0.96818 0.98395 0.99152 1.00921 1.02281 1.03051 1.03505 1.04102 1.05810 1.06122 1.06925 1.07640 1.07928 1.09303 1.10664 1.11353 1.13394 1.13761 1.15174 1.15922 1.17430 1.17980 1.20022 1.21070 1.22775 1.24212 1.25512 1.26400 1.26788 1.28695 1.29648 1.30361 1.32401 1.33825 1.36065 1.36984 1.38116 1.39210 1.40162 1.41046 1.45665 1.47117 1.48743 1.49731 1.51217 1.51570 1.53292 1.54192 1.55755 1.58677 1.60738 1.62756 1.66099 1.67891 1.71160 1.71917 1.76640 1.78356 1.79937 1.82837 1.85405 1.89056 1.93826 1.96219 1.99226 2.02643 2.05281 2.06742 2.10819 2.16035 2.19160 2.24409 2.25804 2.29987 2.65378 2.66247 2.69193 2.70812 2.73376 2.74677 2.79168 2.80675 2.82927 2.88566 2.90607 2.94563 2.97470 2.99498 3.06078 3.11207 3.13062 3.15281 3.18217 3.19173 3.20709 3.22637 3.23726 3.26690 3.29441 3.31184 3.32841 3.34429 3.36092 3.37515 3.38965 3.39182 3.41296 3.42050 3.42934 3.43996 3.44938 3.46815 3.48061 3.48395 3.49205 3.49660 3.51272 3.51658 3.51893 3.54286 3.54786 3.58630 3.61336 3.76967 3.80080 3.82710 3.84012 3.84592 3.90618 3.93569 4.00663 4.01866 4.04151 4.04444 4.07548 4.09579 4.12604 4.14933 4.15307 4.19886 4.20298 4.23894 4.27409 4.28356 4.31981 4.33648 4.34879 4.36616 4.37575 4.39651 4.40464 4.60632 4.62820 4.63587 4.64315 4.69010 4.69934 4.74085 4.80901 4.81251 4.84083 4.84446 4.86154 4.87265 4.89584 5.05024 5.05244 5.06158 5.08103 5.09111 5.10403 5.11059 5.15068 5.16446 5.18284 5.18940 5.19487 5.21880 5.23829 5.24677 5.26707 5.27247 5.29195 5.30872 5.31724 5.32671 5.33211 5.33928 5.35545 5.36972 5.38058 5.38789 5.40969 5.42969 5.43680 5.45808 5.46810 5.48567 5.49363 5.51937 5.52856 5.53818 5.56697 5.57604 5.59150 5.59400 5.60335 5.62397 5.63851 5.65149 5.68588 5.70273 5.71519 5.73351 5.76322 5.77781 5.78285 5.81389 5.82848 5.85310 5.89811 6.90152 6.93730 6.95928 6.97826 6.98637 6.99158 7.01239 7.02116 7.03633 7.05670 7.06364 7.08405 7.10936 7.15732 14.33515 14.33956 14.35135 14.36174 14.38491 14.38691 14.39627 14.40355 14.40908 14.41364 14.41976 14.42921 14.43605 14.44585 14.45795 14.46535 14.46852 14.47551 14.48671 14.49398 14.50071 14.65375 14.66477 14.66659 14.67012 14.67692 14.69963 14.71776 15.04211 15.04496 15.05471 15.07315 15.08523 15.09393 15.09932 49.97832 49.98616 50.01746 50.03598 50.04679 50.06520 50.07679 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 -0.735325 0.481263 0.271735 0.397252 -0.588719 0.276219 -0.673684 0.365509 0.299085 0.334383 -0.644131 0.229789 -0.721173 0.470403 0.259287 -0.627929 0.260707 0.351655 -0.683968 0.295635 0.382005 -0.00000 1.1620 1.6233 -0.7879 2.1462 -28.9305 -45.0280 -53.1890 -7.5599 -0.5504 6.2734 13.4520 -2.6455 -10.8065 -7.5599 -0.5504 6.2734 -4.3952 24.1761 -11.8490 -0.3106 -1.0813 13.1065 12.7986 -7.4700 -6.2928 12.2709 -551.2436 -483.5252 -424.7404 0.3646 7.6600 -78.0112 42.5373 -2.0036 20.7093 -179.9581 -190.6478 -154.5555 26.6240 -6.8614 -18.3967 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF8 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3460607 RMSD=9.883e-09 Dipole=-0.1284675,0.3574238,0.7541374 Quadrupole=10.3536532,-0.8966513,-9.4570019,3.4754685,-5.1836715,0.2592917 PG=C01 [X(H14O7)] 0 -2.1815133719 1.1114836126 0.6412106606 0 -1.5999927613 1.3349694565 -0.1463207252 0 -2.9319739336 1.7118243453 0.6292239804 0 2.4596659565 -0.3064387311 -0.5257874878 0 0.0729176094 0.297506706 2.1303192815 0 -0.1700346794 -0.6168170494 1.9184601292 0 -0.2045373818 -1.2602026959 -1.7398300951 0 0.7449605194 -1.4033054154 -1.5661726488 0 -0.7339866745 0.7888899753 1.8945731567 0 -0.6677197749 -1.5979526495 -0.9560189575 0 2.4907530573 -1.1676159611 -0.98710971 0 3.2371648045 -1.129449722 -1.5912685433 0 1.8976395592 1.1901749895 0.3763003304 0 1.2978498302 0.8651920036 1.0974978425 0 2.514407895 1.8034794745 0.7868091499 0 -1.6595494338 -1.5840443459 0.728723771 0 -2.3151756254 -2.2537563594 0.9436268594 0 -2.1289379773 -0.7259174995 0.6799190825 0 -0.4637252817 1.4288471362 -1.3145587485 0 0.3980603929 1.5997046061 -0.9012737124 0 -0.3928696726 0.496663507 -1.6324537316