Gaussian 16 GINC-FUENTE LAMSABHI Optimization 7H2O-solo/ CONF58 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:.0397,1.3141,-1.6304;-.12,1.9855,-2.2948;-.6357,1.4371,-.9341;1.7243,1.206,-.5993;-1.7433,1.2486,.4426;-2.12,.3306,.3163;-2.4437,-1.2084,.013;-3.2054,-1.4268,-.5259;-2.4626,1.8238,.7076;-1.6447,-1.4914,-.5139;2.3278,.9516,.1143;1.8321,1.1616,.9272;-.2886,-1.6664,-1.4083;.4604,-1.7928,-.7846;-.1308,-.7936,-1.7908;1.7512,-1.635,.3752;2.0856,-.7129,.2432;2.511,-2.2131,.2982;.4815,.8942,2.2243;-.3334,1.0565,1.7236;.5542,-.0628,2.2714; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071381/Gau-23124.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071381/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF58/ #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/ CONF58 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 3 4 5 5 5 6 7 7 10 11 11 12 13 13 14 16 16 19 19 2 3 5 11 6 9 20 7 8 10 13 12 17 19 14 15 16 17 18 20 21 0.9579 0.9778 1.777 0.9685 1.0004 0.9584 1.9146 1.6016 0.9583 0.9981 1.6339 0.9751 1.6869 1.8916 0.9828 0.9658 1.7424 0.9897 0.9579 0.9701 0.9609 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 3 3 3 6 6 9 6 6 8 4 4 12 11 10 10 14 14 14 17 12 12 20 1 5 5 5 5 5 5 7 7 7 11 11 11 12 13 13 13 16 16 16 19 19 19 3 6 9 20 9 20 20 8 10 10 12 17 17 19 14 15 15 17 18 18 20 21 21 106.8985 103.548 128.1986 94.0153 107.6357 105.6477 115.3407 119.0898 102.1623 105.95 103.9411 103.0646 94.3507 154.722 107.3908 104.8084 104.0678 104.2335 118.6515 106.4725 102.8384 96.9091 104.8001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 1 5 7 13 11 5 1 5 7 13 11 5 3 6 10 14 17 20 3 6 10 14 17 20 5 7 13 16 16 19 5 7 13 16 16 19 12 15 3 5 5 4 12 15 3 5 5 4 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 173.5751 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 169.8864 169.6954 168.7736 168.2099 169.659 192.8494 175.6859 180.6993 186.2702 182.5244 184.514 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 2 2 2 3 3 9 9 20 20 3 3 6 6 9 9 6 6 8 8 4 17 4 4 12 12 11 11 10 10 15 15 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 11 11 12 12 13 13 13 13 5 5 5 7 7 7 7 7 7 19 19 19 19 19 19 13 13 13 13 12 12 16 16 16 16 19 19 16 16 16 16 6 9 20 8 10 8 10 8 10 12 21 12 21 12 21 14 15 14 15 19 19 14 18 14 18 20 21 17 18 17 18 118.1162 -7.7267 -135.6799 -90.6926 23.7029 47.8744 162.2698 173.3572 -72.2473 2.982 -95.5228 107.1814 8.6766 -132.4752 129.02 78.8965 -29.9068 -157.8729 93.3238 73.1085 -31.5151 -2.9915 125.089 101.4257 -130.4938 -66.1686 40.781 -102.5939 140.2523 4.99 -112.1639 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 364 245 393.2926187325 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= 3.60D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 26 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00141 0.00187 0.00223 0.00362 0.00394 0.00682 0.00773 0.01203 0.01323 0.01445 0.01643 0.02062 0.02226 0.02661 0.03058 0.03074 0.03451 0.03782 0.04060 0.04813 0.05210 0.05344 0.05631 0.05958 0.06513 0.06848 0.07207 0.07400 0.08171 0.08426 0.08648 0.09308 0.09845 0.10372 0.10578 0.11126 0.11603 0.13398 0.13458 0.15180 0.16436 0.27668 0.44745 0.47483 0.48038 0.49837 0.50512 0.51821 0.53161 0.53451 0.54515 0.55136 0.55806 0.55859 0.55915 0.57268 0.64624 -1.59306865e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 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 1.81751 1.85388 3.41877 1.83469 1.87730 1.81725 3.65978 3.16753 1.81529 1.87828 3.17853 1.84731 3.28952 3.60218 1.84868 1.83629 3.45377 1.87050 1.81653 1.83682 1.82748 1.86492 1.85358 2.25211 1.60023 1.87791 1.80243 2.02152 2.25978 1.78105 1.87170 1.80183 1.85700 1.58891 2.61760 1.96435 1.85737 1.82450 1.79674 2.19032 1.87317 1.86425 1.66457 1.84039 3.00253 2.87364 2.91863 2.88937 2.79774 2.91511 3.41637 2.99584 3.09739 3.28897 3.21746 3.15667 1.84027 -0.44492 -2.64202 -1.69206 0.42903 0.81537 2.93646 2.97454 -1.18755 0.20706 -1.50081 2.05799 0.35012 -2.13242 2.44289 1.48070 -0.46368 -2.42475 1.91406 1.35539 -0.51417 -0.04703 2.35887 1.74232 -2.13498 -1.36149 0.52228 -1.98302 2.17809 -0.06606 -2.18814 -0.00001 0.00001 -0.00001 -0.00002 -0.00000 -0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00002 -0.00001 0.00000 -0.00001 -0.00000 -0.00004 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00003 -0.00003 0.00001 0.00002 -0.00001 -0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00032 -0.00002 0.00003 -0.00001 0.00040 -0.00016 -0.00003 -0.00001 -0.00016 0.00002 0.00055 -0.00012 0.00001 0.00002 -0.00034 -0.00011 -0.00004 -0.00002 -0.00001 0.00005 0.00009 0.00020 -0.00037 -0.00014 0.00017 0.00006 -0.00015 -0.00037 0.00013 -0.00002 0.00005 0.00039 -0.00018 0.00020 0.00032 0.00009 -0.00043 -0.00044 0.00011 -0.00009 0.00048 -0.00002 0.00046 0.00028 -0.00018 -0.00001 0.00002 0.00025 0.00003 0.00009 0.00026 -0.00038 0.00020 0.00034 0.00009 0.00017 0.00022 0.00017 -0.00014 0.00038 0.00008 0.00048 0.00018 -0.00024 -0.00075 -0.00021 -0.00072 -0.00033 -0.00084 0.00041 0.00005 -0.00006 -0.00042 0.00029 0.00014 -0.00013 -0.00097 -0.00007 -0.00091 -0.00006 0.00007 -0.00054 -0.00005 -0.00003 0.00047 0.00000 0.00001 -0.00016 -0.00001 -0.00003 -0.00000 0.00025 0.00022 -0.00000 -0.00001 -0.00003 -0.00005 0.00023 0.00014 -0.00001 -0.00002 0.00014 -0.00004 0.00001 -0.00002 -0.00002 -0.00000 0.00010 0.00008 -0.00017 0.00002 0.00003 -0.00007 0.00007 -0.00005 -0.00006 0.00003 0.00015 0.00009 -0.00043 0.00019 0.00023 0.00002 -0.00010 -0.00005 -0.00006 0.00007 -0.00008 0.00002 0.00039 -0.00000 0.00003 -0.00005 0.00004 -0.00006 -0.00007 -0.00034 -0.00016 -0.00012 -0.00021 -0.00024 -0.00000 -0.00015 0.00002 -0.00021 -0.00023 0.00017 0.00014 -0.00002 -0.00005 0.00008 0.00014 0.00014 0.00019 0.00018 0.00023 0.00023 0.00002 0.00030 0.00009 0.00006 -0.00012 0.00010 -0.00020 0.00016 -0.00014 0.00003 0.00004 0.00005 0.00026 0.00037 0.00058 -0.00002 0.00003 -0.00048 -0.00003 -0.00001 -0.00001 0.00066 0.00006 -0.00003 -0.00002 -0.00020 -0.00004 0.00077 0.00002 -0.00001 -0.00000 -0.00019 -0.00014 -0.00003 -0.00004 -0.00004 0.00005 0.00019 0.00028 -0.00054 -0.00012 0.00021 -0.00002 -0.00008 -0.00041 0.00007 0.00001 0.00020 0.00047 -0.00061 0.00040 0.00055 0.00011 -0.00053 -0.00049 0.00005 -0.00003 0.00041 0.00000 0.00085 0.00028 -0.00016 -0.00007 0.00006 0.00019 -0.00003 -0.00025 0.00010 -0.00051 -0.00002 0.00010 0.00008 0.00002 0.00024 -0.00004 -0.00037 0.00055 0.00022 0.00046 0.00013 -0.00015 -0.00061 -0.00008 -0.00053 -0.00015 -0.00060 0.00064 0.00007 0.00024 -0.00033 0.00035 0.00003 -0.00003 -0.00117 0.00009 -0.00105 -0.00003 0.00011 -0.00050 0.00021 0.00034 0.00105 1.81749 1.85390 3.41829 1.83466 1.87729 1.81725 3.66044 3.16758 1.81527 1.87826 3.17834 1.84727 3.29029 3.60220 1.84867 1.83629 3.45358 1.87036 1.81651 1.83678 1.82744 1.86497 1.85376 2.25239 1.59969 1.87779 1.80263 2.02150 2.25970 1.78064 1.87178 1.80184 1.85720 1.58938 2.61699 1.96474 1.85792 1.82460 1.79621 2.18983 1.87321 1.86422 1.66498 1.84039 3.00337 2.87392 2.91848 2.88930 2.79780 2.91531 3.41633 2.99559 3.09749 3.28847 3.21744 3.15677 1.84035 -0.44490 -2.64178 -1.69211 0.42866 0.81591 2.93668 2.97500 -1.18742 0.20690 -1.50143 2.05791 0.34959 -2.13257 2.44229 1.48134 -0.46361 -2.42450 1.91373 1.35574 -0.51414 -0.04706 2.35770 1.74240 -2.13603 -1.36152 0.52239 -1.98352 2.17830 -0.06572 -2.18709 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000010 0.001392 0.000444 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.528341e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 3 4 5 5 5 6 7 7 10 11 11 12 13 13 14 16 16 19 19 2 3 5 11 6 9 20 7 8 10 13 12 17 19 14 15 16 17 18 20 21 0.9618 0.981 1.8091 0.9709 0.9934 0.9616 1.9367 1.6762 0.9606 0.9939 1.682 0.9776 1.7407 1.9062 0.9783 0.9717 1.8277 0.9898 0.9613 0.972 0.9671 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 3 3 3 6 6 9 6 6 8 4 4 12 11 10 10 14 14 14 17 12 12 20 1 5 5 5 5 5 5 7 7 7 11 11 11 12 13 13 13 16 16 16 19 19 19 3 6 9 20 9 20 20 8 10 10 12 17 17 19 14 15 15 17 18 18 20 21 21 106.8518 106.202 129.0363 91.6865 107.5966 103.2714 115.8244 129.4759 102.0467 107.2408 103.2373 106.3985 91.0378 149.9774 112.5487 106.4193 104.536 102.9456 125.4962 107.3246 106.8136 95.3729 105.4468 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 1 5 7 13 11 5 1 5 7 13 11 3 6 10 14 17 20 3 6 10 14 17 5 7 13 16 16 19 5 7 13 16 16 12 15 3 5 5 4 12 15 3 5 5 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 172.032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 164.6476 167.2253 165.5486 160.2987 167.0236 195.7433 171.6487 177.4675 188.4442 184.3467 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 2 2 2 3 3 9 9 20 20 3 3 6 6 9 9 6 6 8 8 4 17 4 4 12 12 11 11 10 10 15 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 11 11 12 12 13 13 13 5 5 5 7 7 7 7 7 7 19 19 19 19 19 19 13 13 13 13 12 12 16 16 16 16 19 19 16 16 16 6 9 20 8 10 8 10 8 10 12 21 12 21 12 21 14 15 14 15 19 19 14 18 14 18 20 21 17 18 17 105.4398 -25.4919 -151.3767 -96.9482 24.5816 46.7171 168.2468 170.4286 -68.0417 11.8634 -85.9903 117.9142 20.0605 -122.1787 139.9675 84.8378 -26.5671 -138.9277 109.6674 77.6579 -29.4595 -2.6944 135.1532 99.8273 -122.3251 -78.0077 29.9242 -113.6185 124.7955 -3.7852 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0183677965 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:.0397,1.3141,-1.6304;-.12,1.9855,-2.2948;-.6357,1.4371,-.9341;1.7243,1.206,-.5993;-1.7433,1.2486,.4426;-2.12,.3306,.3163;-2.4437,-1.2083,.013;-3.2054,-1.4268,-.5259;-2.4626,1.8238,.7076;-1.6447,-1.4914,-.5139;2.3278,.9516,.1143;1.8321,1.1616,.9272;-.2886,-1.6664,-1.4083;.4604,-1.7928,-.7846;-.1308,-.7936,-1.7908;1.7512,-1.635,.3752;2.0855,-.7129,.2432;2.511,-2.2131,.2982;.4815,.8942,2.2243;-.3334,1.0565,1.7236;.5542,-.0628,2.2714; 0.000000 0.957944 0.000000 0.977779 1.555069 0.000000 1.978085 2.623703 2.394771 0.000000 2.735078 3.266742 1.776980 3.620957 0.000000 3.069444 3.681980 2.234101 4.047649 1.000354 0.000000 3.902702 4.574554 3.341313 4.855535 2.590748 1.601597 0.000000 4.389037 4.928801 3.869402 5.589219 3.199070 2.230683 0.958331 0.000000 3.462283 3.811618 2.486442 4.429424 0.958375 1.581171 3.110736 3.555235 0.000000 3.457566 4.193479 3.125813 4.316617 2.903877 2.057892 0.998112 1.562155 3.626515 0.000000 2.900090 3.586643 3.180666 0.968513 4.095029 4.495461 5.238535 6.056619 4.905156 4.705606 0.000000 3.126889 3.856282 3.103265 1.530945 3.609095 4.084484 4.973418 5.847066 4.351015 4.604684 0.975057 0.000000 3.006745 3.761708 3.158598 3.599533 3.746913 3.211926 2.621945 3.056825 4.624360 1.633891 4.002102 4.236666 0.000000 3.247368 4.110114 3.414060 3.259518 3.951278 3.518453 3.067853 3.693151 4.883694 2.143710 3.438939 3.679717 0.982833 0.000000 2.120727 2.824480 2.442306 2.976519 3.429142 3.108184 2.962304 3.384409 4.304656 2.099795 3.566430 3.881185 0.965848 1.536327 0.000000 3.955847 4.872142 4.104709 3.003549 4.531087 4.342008 4.232037 5.042145 5.461644 3.513226 2.662812 2.851677 2.709679 1.742433 2.990182 0.000000 3.435786 4.311258 3.662423 2.126584 4.306648 4.333714 4.562074 5.394032 5.228423 3.885052 1.686921 2.011467 3.045126 2.205326 3.009269 0.989655 0.000000 4.718930 5.592311 4.974327 3.621386 5.486656 5.283688 5.063626 5.828848 6.418820 4.295368 3.175257 3.499296 3.323983 2.356729 3.654879 0.957885 1.560309 0.000000 3.902619 4.687777 3.393874 3.100722 2.872207 3.275060 4.226988 5.152123 3.439835 4.208278 2.804355 1.891583 4.510617 4.034129 4.398294 3.380564 3.013463 4.181430 0.000000 3.384540 4.129952 2.701808 3.106814 1.914588 2.387369 3.536829 4.413151 2.480887 3.635627 3.111719 2.309676 4.150309 3.878124 3.976836 3.661645 3.342733 4.562095 0.970075 0.000000 4.169469 5.049755 3.733694 3.349543 3.215990 3.335949 3.924283 4.880604 3.886655 3.825403 2.971099 2.222337 4.101434 3.512930 4.183848 2.738594 2.623215 3.513718 0.960931 1.529927 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:-.1035,-.4312,2.0509;-.3002,-.7628,2.9278;-.6001,-.9876,1.4186;1.7238,-.4229,1.2933;-1.4208,-1.6615,-.0062;-1.9384,-.8854,-.3674;-2.5262,.5219,-.8565;-3.404,.7834,-.5749;-1.9851,-2.4346,-.0546;-1.8974,1.171,-.4329;2.4183,-.3813,.6196;2.1316,-1.0259,-.0535;-.7882,2.0059,.4286;.0469,2.0061,-.0897;-.5923,1.4439,1.1892;1.5551,1.6411,-.8822;1.9798,.9649,-.2976;2.1964,2.3436,-.9953;1.0482,-1.6485,-1.4736;.1791,-1.7478,-1.0542;.9961,-.817,-1.9524; 1.3018095 1.0283392 0.8892871 -19.14949 -19.14726 -19.13311 -19.12509 -19.12212 -19.11854 -19.11344 -1.04793 -1.03447 -1.02630 -1.02216 -1.01261 -1.00439 -0.99690 -0.57631 -0.56066 -0.54435 -0.54329 -0.53411 -0.52919 -0.52397 -0.45251 -0.42654 -0.41986 -0.40808 -0.39572 -0.39228 -0.37036 -0.34990 -0.34157 -0.33258 -0.32446 -0.32086 -0.31628 -0.30705 -0.01069 0.02739 0.03013 0.04130 0.06504 0.08894 0.09017 0.10359 0.10912 0.12813 0.13190 0.14215 0.14573 0.15369 0.15776 0.16553 0.18115 0.18688 0.19147 0.20023 0.20682 0.22012 0.23196 0.23584 0.24158 0.24652 0.24751 0.25298 0.26202 0.26592 0.27114 0.27283 0.28510 0.30170 0.30938 0.31822 0.35147 0.37843 0.41152 0.42802 0.45436 0.47223 0.48838 0.50964 0.52175 0.52742 0.53868 0.53915 0.55041 0.57173 0.58777 0.59763 0.61392 0.62426 0.63883 0.66871 0.90338 0.92275 0.94225 0.95619 0.96186 0.97023 0.98322 0.99091 1.00695 1.01332 1.02129 1.03499 1.03783 1.05794 1.06277 1.06659 1.07444 1.08648 1.10461 1.12972 1.15479 1.20792 1.22781 1.23622 1.25668 1.25827 1.28905 1.29099 1.31888 1.33773 1.34539 1.36155 1.37017 1.40072 1.41074 1.42865 1.44883 1.47058 1.48291 1.51273 1.52061 1.55261 1.57995 1.58745 1.59702 1.61812 1.63060 1.65306 1.68305 1.70894 1.72463 1.75633 1.76183 1.79638 1.82803 1.84141 2.00986 2.02100 2.02842 2.03229 2.05587 2.13140 2.18706 2.23869 2.28858 2.29491 2.31658 2.32625 2.40906 2.45435 2.46878 2.51253 2.52392 2.53427 2.56832 2.64033 2.65790 2.68348 2.69977 2.73025 2.76003 2.77499 2.80967 2.82146 3.05802 3.07645 3.08045 3.09643 3.10937 3.12305 3.12926 3.14325 3.14690 3.15248 3.15801 3.17533 3.19552 3.20728 3.28594 3.30620 3.31271 3.32602 3.34619 3.36617 3.37263 3.64653 3.66686 3.69813 3.70124 3.72843 3.75970 3.77517 3.87791 3.90412 3.90576 3.91175 3.91681 3.93171 3.95138 4.96425 4.97776 4.99397 5.00632 5.01777 5.03043 5.05881 5.35401 5.36301 5.38617 5.41778 5.43968 5.45396 5.49721 5.64261 5.65232 5.67181 5.67694 5.69415 5.70087 5.71248 49.86602 49.88687 49.90567 49.90920 49.92676 49.93646 49.95599 1-A. -3.4326 -0.8800 2.1009 4.1195 -43.1941 -46.6692 -44.6869 11.4978 -4.0405 -5.9533 1.6560 -1.8191 0.1632 11.4978 -4.0405 -5.9533 -55.3864 -9.5782 31.1221 -3.6124 12.6533 -6.8776 -0.8382 -3.1433 3.1097 -5.4754 -707.8531 -553.3651 -314.5899 40.7558 -34.7597 103.9958 -48.3938 -19.8521 -34.7127 -174.1342 -220.3778 -171.6708 -12.9883 4.2502 18.8766 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:.0363,1.3292,-1.6138;-.1487,1.9073,-2.3599;-.6583,1.5003,-.9424;1.7835,1.2497,-.6687;-1.8028,1.303,.4447;-2.2617,.4333,.3039;-2.5598,-1.1839,-.0211;-3.311,-1.59,-.4611;-2.4538,1.9233,.7856;-1.745,-1.4477,-.5255;2.3903,1.0102,.0503;1.8613,1.1784,.855;-.2684,-1.5296,-1.3267;.4753,-1.7295,-.7234;-.0831,-.6334,-1.6535;1.8327,-1.5858,.492;2.2367,-.7097,.2706;2.5524,-2.2134,.6018;.4951,.6462,2.0732;-.3551,.8521,1.6495;.6238,-.3035,1.9443; 0.000000 0.961785 0.000000 0.981029 1.560291 0.000000 1.988046 2.650639 2.469746 0.000000 2.760504 3.311604 1.809134 3.755498 0.000000 3.124254 3.705837 2.294080 4.239762 0.993423 0.000000 3.948646 4.564945 3.416030 5.020501 2.640957 1.676182 0.000000 4.588521 5.082978 4.101013 5.836111 3.385922 2.404100 0.960613 0.000000 3.508690 3.899741 2.527681 4.530238 0.961650 1.577743 3.211958 3.825223 0.000000 3.473999 4.143611 3.169463 4.443717 2.917409 2.119656 0.993944 1.573747 3.685839 0.000000 2.900458 3.613932 3.243348 0.970875 4.221773 4.694446 5.414991 6.287025 4.983926 4.844934 0.000000 3.073918 3.861001 3.111716 1.527370 3.689167 4.225886 5.088619 6.012370 4.379502 4.669882 0.977554 0.000000 2.889264 3.590834 3.078915 3.516748 3.676445 3.238062 2.659862 3.163943 4.600092 1.682007 3.926218 4.077842 0.000000 3.215825 4.036628 3.429946 3.254276 3.968704 3.636464 3.162678 3.797883 4.919345 2.246809 3.431037 3.587272 0.978279 0.000000 1.966616 2.637910 2.321405 2.828434 3.333091 3.116937 3.016900 3.571565 4.255154 2.167346 3.423753 3.654599 0.971722 1.542225 0.000000 4.019780 4.925528 4.217324 3.064241 4.643724 4.568959 4.440533 5.231179 5.547391 3.722086 2.691652 2.788024 2.779442 1.827655 3.029913 0.000000 3.542617 4.411174 3.838777 2.219687 4.516566 4.641443 4.828692 5.664531 5.403613 4.127023 1.740737 2.011820 3.082041 2.265089 3.014866 0.989825 0.000000 4.877497 5.748734 5.146290 3.768104 5.599841 5.501727 5.251897 5.991446 6.496804 4.508282 3.274445 3.470736 3.484751 2.510897 3.811641 0.961268 1.571771 0.000000 3.777689 4.653673 3.339661 3.088966 2.892028 3.282598 4.131286 5.090101 3.461876 4.019413 2.795704 1.906193 4.108095 3.669517 3.982433 3.044824 2.849770 3.817749 0.000000 3.321144 4.151020 2.688849 3.178904 1.936673 2.370849 3.434609 4.376665 2.509592 3.457087 3.181111 2.377025 3.812860 3.603462 3.631851 3.474105 3.325411 4.353045 0.972001 0.000000 3.958705 4.900063 3.637373 3.253463 3.273898 3.399954 3.843564 4.787810 3.971500 3.608357 2.904031 2.216754 3.605407 3.028553 3.681402 2.283569 2.359643 3.028156 0.967059 1.542953 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:-.1179,-.911,1.8736;-.3769,-1.3196,2.7049;-.6876,-1.2998,1.176;1.745,-.873,1.1804;-1.615,-1.5404,-.3586;-2.1469,-.7123,-.4938;-2.5984,.8978,-.6098;-3.4337,1.3155,-.3853;-2.1629,-2.2845,-.6249;-1.8905,1.3505,-.0789;2.4382,-.7436,.5131;2.0521,-1.1433,-.2911;-.5639,1.7614,.87;.249,1.8927,.3418;-.3721,.9867,1.4243;1.7841,1.6135,-.6099;2.2065,.8563,-.1323;2.4689,2.269,-.7695;.8578,-1.0434,-1.7735;-.032,-1.2321,-1.4308;.9017,-.0813,-1.8604; 1.3862495 0.9837287 0.8923653 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= 4.33D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 -1.35047041e+00 -3.46228845e-01 8.26561368e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 0.004068373 -0.004795540 0.000695290 -0.000613988 0.002436745 -0.002594200 -0.002954241 0.001541582 0.001553609 -0.001868556 0.001620775 -0.002683976 0.004154633 0.000308013 0.000476288 -0.001570989 0.000155352 0.000467756 0.000450075 -0.000051121 0.001698736 -0.003066579 -0.001814141 -0.001116979 -0.002421530 0.002080835 0.000969013 -0.000145367 -0.001104692 -0.000962124 0.001981357 -0.001381615 0.000000190 -0.000929211 0.001972149 0.002004096 -0.001159106 -0.001241157 0.000645445 0.001281180 -0.000752406 0.000157803 0.001199446 0.003694040 -0.002061441 -0.003044966 -0.000549556 0.000770356 0.002191624 0.001497782 -0.000007262 0.002906676 -0.002544660 0.000407806 0.003282286 0.002498270 -0.000065013 -0.003596917 0.000532951 -0.001544194 -0.000144199 -0.004103607 0.001188803 0.004795540 0.002004828 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.322194341882 -535.322195091164 -0.000000749282 -535.322195088137 0.000000003027 -535.322195102581 -0.000000014444 -535.322195102880 -0.000000000299 -535.322195102898 -0.000000000018 -535.322195103 6 5.336076687635e+02 -2.054153878086e+03 5.913148490889e+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) PT5082.100S Mon Apr 24 11:58:02 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 -0.702518 0.300500 0.372031 0.356168 -0.764422 0.425621 -0.697985 0.272109 0.305061 0.415735 -0.658959 0.352794 -0.646480 0.390912 0.306573 -0.729573 0.390395 0.286747 -0.630085 0.378480 0.276896 -0.00000 -19.15213 -19.15127 -19.13087 -19.12991 -19.11591 -19.11377 -19.11039 -1.04722 -1.03530 -1.02380 -1.01921 -1.00524 -0.99993 -0.99416 -0.57601 -0.56243 -0.54833 -0.54177 -0.52786 -0.52420 -0.51776 -0.45036 -0.42746 -0.41744 -0.40330 -0.39393 -0.38780 -0.36664 -0.34978 -0.34360 -0.32937 -0.32785 -0.31687 -0.31453 -0.30076 -0.00955 0.02648 0.02892 0.04180 0.07307 0.08844 0.09121 0.10528 0.11151 0.12650 0.13170 0.14653 0.14750 0.15370 0.16072 0.16842 0.18531 0.18934 0.19360 0.19967 0.20938 0.22342 0.22778 0.23303 0.24180 0.24491 0.24958 0.25373 0.25739 0.26307 0.26599 0.26982 0.28144 0.28810 0.30071 0.31994 0.35402 0.39023 0.41953 0.42992 0.44134 0.46669 0.48825 0.50439 0.52483 0.52601 0.53172 0.55060 0.56346 0.57491 0.58865 0.59735 0.60602 0.62637 0.65772 0.66390 0.90749 0.91723 0.93367 0.94114 0.96412 0.97845 0.98228 0.99665 1.00138 1.01284 1.01863 1.02453 1.04319 1.05215 1.05861 1.06563 1.06938 1.07854 1.10642 1.11210 1.14514 1.20246 1.23837 1.24279 1.26235 1.26928 1.28699 1.29706 1.31097 1.34698 1.36567 1.36764 1.37276 1.38701 1.40828 1.41990 1.45021 1.48151 1.50453 1.51126 1.52445 1.55347 1.56799 1.57587 1.60206 1.61249 1.61933 1.66669 1.69046 1.71664 1.72966 1.76231 1.77161 1.80775 1.83289 1.85128 2.01080 2.01854 2.02186 2.03207 2.07900 2.16236 2.19295 2.24342 2.27438 2.28880 2.30046 2.30923 2.37637 2.41205 2.45995 2.46839 2.48630 2.50851 2.58684 2.63091 2.63715 2.65511 2.67827 2.68997 2.73665 2.77056 2.81152 2.82411 3.05485 3.06465 3.07520 3.09285 3.11413 3.11925 3.12779 3.13657 3.14514 3.15425 3.15677 3.17348 3.20543 3.21912 3.28606 3.30058 3.31965 3.33105 3.34137 3.36442 3.36748 3.66659 3.66846 3.68908 3.69777 3.72865 3.75156 3.77198 3.87428 3.89341 3.89874 3.90632 3.91978 3.93108 3.95195 4.95830 4.98254 4.99214 5.00113 5.00881 5.04022 5.06668 5.34839 5.36460 5.38878 5.39600 5.43618 5.44770 5.49357 5.62491 5.62944 5.63498 5.66724 5.67493 5.69332 5.71617 49.86204 49.88733 49.90033 49.90618 49.91744 49.93722 49.94715 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 -0.701407 0.304588 0.371093 0.345512 -0.735560 0.397331 -0.692456 0.282342 0.311714 0.401532 -0.621340 0.326839 -0.648492 0.380680 0.315192 -0.732790 0.372652 0.299625 -0.644538 0.364326 0.303157 -0.00000 -1.38495786e+00 -2.90485292e-01 7.04899308e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5202 -0.7383 1.7917 4.0183 -41.0254 -43.0225 -47.5009 11.2443 -1.8507 -6.4092 2.8242 0.8271 -3.6513 11.2443 -1.8507 -6.4092 -51.5103 -10.8586 32.9351 -7.8915 23.0338 -9.2563 -4.8052 -7.9675 -3.3977 -6.5843 -738.3141 -471.9974 -360.8910 46.5886 -27.3151 74.4055 -29.2359 -3.6463 -56.8305 -151.1027 -221.3263 -154.2456 2.1841 3.5521 28.6439 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3221951 6.505E-9 1.791E-5 3.1681999,1.5263101,-4.69451,-7.769101,0.79174,-4.7304257 C01 [X(H14O7)] -1.299956 0.3585978 -0.8251637 -0.000005796 0.000006148 -0.000017339 0.000002686 -0.000003693 0.000003119 0.000005778 -0.000000819 0.000035104 0.000014784 0.000008627 0.000014333 -0.000013968 -0.000000468 -0.000032870 -0.000007060 0.000020835 -0.000000718 -0.000005584 -0.000021134 -0.000004520 0.000001669 0.000009268 0.000004685 0.000001001 -0.000008321 0.000005371 0.000013823 -0.000008673 -0.000005174 -0.000049324 -0.000016797 -0.000000071 0.000020599 0.000027265 -0.000000461 -0.000034079 0.000028439 0.000028028 0.000016157 -0.000007555 -0.000012938 0.000017761 -0.000016362 -0.000012558 0.000018817 0.000038769 0.000020234 -0.000009960 -0.000050968 0.000002157 -0.000008881 -0.000003868 -0.000018116 -0.000007818 -0.000014525 -0.000025301 0.000026312 -0.000000572 0.000013997 0.000003085 0.000014404 0.000003038 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:.0363,1.3292,-1.6138;-.1487,1.9073,-2.3599;-.6583,1.5003,-.9424;1.7835,1.2497,-.6687;-1.8028,1.303,.4447;-2.2617,.4333,.3039;-2.5598,-1.1839,-.0211;-3.311,-1.59,-.4611;-2.4538,1.9233,.7856;-1.745,-1.4477,-.5255;2.3903,1.0102,.0503;1.8613,1.1784,.855;-.2684,-1.5296,-1.3267;.4753,-1.7295,-.7234;-.0831,-.6334,-1.6535;1.8327,-1.5858,.492;2.2367,-.7097,.2706;2.5524,-2.2134,.6018;.4951,.6462,2.0732;-.3551,.8521,1.6495;.6238,-.3035,1.9443; Gaussian 16 GINC-FUENTE LAMSABHI Optimization 7H2O-solo/ CONF58 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:.0363,1.3292,-1.6138;-.1487,1.9073,-2.3599;-.6583,1.5003,-.9424;1.7835,1.2497,-.6687;-1.8028,1.303,.4447;-2.2617,.4333,.3039;-2.5598,-1.1839,-.0211;-3.311,-1.59,-.4611;-2.4538,1.9233,.7856;-1.745,-1.4477,-.5255;2.3903,1.0102,.0503;1.8613,1.1784,.855;-.2684,-1.5296,-1.3267;.4753,-1.7295,-.7234;-.0831,-.6334,-1.6535;1.8327,-1.5858,.492;2.2367,-.7097,.2706;2.5524,-2.2134,.6018;.4951,.6462,2.0732;-.3551,.8521,1.6495;.6238,-.3035,1.9443; Optimization 7H2O-solo/ CONF58 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/CONF58/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 3 4 5 5 5 6 7 7 10 11 11 12 13 13 14 16 16 19 19 2 3 5 11 6 9 20 7 8 10 13 12 17 19 14 15 16 17 18 20 21 0.9618 0.981 1.8091 0.9709 0.9934 0.9616 1.9367 1.6762 0.9606 0.9939 1.682 0.9776 1.7407 1.9062 0.9783 0.9717 1.8277 0.9898 0.9613 0.972 0.9671 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 3 3 3 6 6 9 6 6 8 4 4 12 11 10 10 14 14 14 17 12 12 20 1 5 5 5 5 5 5 7 7 7 11 11 11 12 13 13 13 16 16 16 19 19 19 3 6 9 20 9 20 20 8 10 10 12 17 17 19 14 15 15 17 18 18 20 21 21 106.8518 106.202 129.0363 91.6865 107.5966 103.2714 115.8244 129.4759 102.0467 107.2408 103.2373 106.3985 91.0378 149.9774 112.5487 106.4193 104.536 102.9456 125.4962 107.3246 106.8136 95.3729 105.4468 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 1 5 7 13 11 5 1 5 7 13 11 5 3 6 10 14 17 20 3 6 10 14 17 20 5 7 13 16 16 19 5 7 13 16 16 19 12 15 3 5 5 4 12 15 3 5 5 4 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 172.032 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 164.6476 167.2253 165.5486 160.2987 167.0236 195.7433 171.6487 177.4675 188.4442 184.3467 180.8637 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 2 2 2 3 3 9 9 20 20 3 3 6 6 9 9 6 6 8 8 4 17 4 4 12 12 11 11 10 10 15 15 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 11 11 12 12 13 13 13 13 5 5 5 7 7 7 7 7 7 19 19 19 19 19 19 13 13 13 13 12 12 16 16 16 16 19 19 16 16 16 16 6 9 20 8 10 8 10 8 10 12 21 12 21 12 21 14 15 14 15 19 19 14 18 14 18 20 21 17 18 17 18 105.4398 -25.4919 -151.3767 -96.9482 24.5816 46.7171 168.2468 170.4286 -68.0417 11.8634 -85.9903 117.9142 20.0605 -122.1787 139.9675 84.8378 -26.5671 -138.9277 109.6674 77.6579 -29.4595 -2.6944 135.1532 99.8273 -122.3251 -78.0077 29.9242 -113.6185 124.7955 -3.7852 -125.3711 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00066 0.00134 0.00148 0.00159 0.00263 0.00321 0.00415 0.00446 0.00593 0.00709 0.00805 0.00914 0.01016 0.01113 0.01198 0.01310 0.01402 0.01453 0.01499 0.01579 0.01783 0.01920 0.01983 0.02072 0.02141 0.02257 0.02605 0.02794 0.03013 0.03467 0.03826 0.04046 0.05073 0.05394 0.05844 0.06835 0.07710 0.09157 0.10243 0.11239 0.14750 0.24741 0.40869 0.43130 0.44147 0.47009 0.47439 0.47775 0.48230 0.49046 0.50150 0.51617 0.53698 0.54156 0.54252 0.54481 0.55716 Angle between quadratic step and forces= 64.13 degrees. 1 2 3 0.00123075 0.00000217 0.00000000 0.00000165 0.00000071 0.00000071 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 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 1.81751 1.85388 3.41877 1.83469 1.87730 1.81725 3.65978 3.16753 1.81529 1.87828 3.17853 1.84731 3.28952 3.60218 1.84868 1.83629 3.45377 1.87050 1.81653 1.83682 1.82748 1.86492 1.85358 2.25211 1.60023 1.87791 1.80243 2.02152 2.25978 1.78105 1.87170 1.80183 1.85700 1.58891 2.61760 1.96435 1.85737 1.82450 1.79674 2.19032 1.87317 1.86425 1.66457 1.84039 3.00253 2.87364 2.91863 2.88937 2.79774 2.91511 3.41637 2.99584 3.09739 3.28897 3.21746 3.15667 1.84027 -0.44492 -2.64202 -1.69206 0.42903 0.81537 2.93646 2.97454 -1.18755 0.20706 -1.50081 2.05799 0.35012 -2.13242 2.44289 1.48070 -0.46368 -2.42475 1.91406 1.35539 -0.51417 -0.04703 2.35887 1.74232 -2.13498 -1.36149 0.52228 -1.98302 2.17809 -0.06606 -2.18814 -0.00001 0.00001 -0.00001 -0.00002 -0.00000 -0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00002 -0.00001 0.00000 -0.00001 -0.00000 -0.00004 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00003 -0.00003 0.00001 0.00002 -0.00001 -0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00006 -0.00105 -0.00003 -0.00004 -0.00001 0.00200 0.00052 -0.00001 0.00001 -0.00044 -0.00009 0.00051 0.00097 0.00002 -0.00004 -0.00017 -0.00013 -0.00000 -0.00009 -0.00003 -0.00002 0.00093 0.00106 -0.00149 -0.00002 0.00051 -0.00112 -0.00104 -0.00095 -0.00004 -0.00002 0.00089 0.00083 -0.00170 0.00094 0.00132 0.00008 -0.00078 -0.00219 0.00004 0.00061 -0.00004 0.00004 0.00160 0.00004 -0.00008 0.00018 -0.00027 0.00032 -0.00014 -0.00007 0.00021 -0.00024 0.00035 -0.00061 -0.00035 -0.00238 -0.00001 0.00185 -0.00022 0.00439 0.00233 0.00321 0.00114 -0.00064 -0.00089 0.00000 -0.00026 -0.00034 -0.00060 0.00058 -0.00061 -0.00151 -0.00269 -0.00006 -0.00119 0.00043 -0.00306 0.00055 -0.00294 0.00171 0.00187 -0.00159 0.00067 0.00028 0.00254 -0.00002 0.00006 -0.00105 -0.00003 -0.00004 -0.00001 0.00200 0.00052 -0.00001 0.00001 -0.00044 -0.00009 0.00051 0.00097 0.00002 -0.00004 -0.00017 -0.00013 -0.00000 -0.00009 -0.00003 -0.00002 0.00093 0.00106 -0.00149 -0.00002 0.00051 -0.00112 -0.00104 -0.00095 -0.00004 -0.00002 0.00089 0.00083 -0.00170 0.00094 0.00132 0.00008 -0.00078 -0.00219 0.00003 0.00061 -0.00004 0.00004 0.00160 0.00003 -0.00008 0.00018 -0.00027 0.00032 -0.00014 -0.00007 0.00021 -0.00024 0.00035 -0.00061 -0.00035 -0.00238 -0.00001 0.00185 -0.00022 0.00439 0.00233 0.00321 0.00114 -0.00064 -0.00089 0.00000 -0.00026 -0.00034 -0.00060 0.00058 -0.00061 -0.00151 -0.00270 -0.00006 -0.00119 0.00043 -0.00306 0.00056 -0.00294 0.00171 0.00187 -0.00159 0.00067 0.00029 0.00254 1.81749 1.85393 3.41772 1.83466 1.87726 1.81724 3.66178 3.16804 1.81529 1.87829 3.17809 1.84722 3.29002 3.60315 1.84870 1.83625 3.45360 1.87037 1.81653 1.83673 1.82745 1.86490 1.85451 2.25317 1.59874 1.87789 1.80293 2.02040 2.25874 1.78010 1.87166 1.80181 1.85790 1.58974 2.61590 1.96528 1.85869 1.82458 1.79596 2.18813 1.87320 1.86486 1.66453 1.84043 3.00413 2.87368 2.91855 2.88955 2.79747 2.91543 3.41622 2.99577 3.09760 3.28873 3.21781 3.15605 1.83992 -0.44730 -2.64204 -1.69022 0.42881 0.81976 2.93879 2.97775 -1.18641 0.20642 -1.50171 2.05799 0.34986 -2.13276 2.44230 1.48128 -0.46429 -2.42625 1.91136 1.35532 -0.51536 -0.04659 2.35581 1.74287 -2.13791 -1.35978 0.52414 -1.98461 2.17876 -0.06578 -2.18560 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000010 0.003988 0.001231 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.377495e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 393.9277216816 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) -0.0185565511 0.000000 0.961785 0.000000 0.981029 1.560291 0.000000 1.988046 2.650639 2.469746 0.000000 2.760504 3.311604 1.809134 3.755498 0.000000 3.124254 3.705837 2.294080 4.239762 0.993423 0.000000 3.948646 4.564945 3.416030 5.020501 2.640957 1.676182 0.000000 4.588521 5.082978 4.101013 5.836111 3.385922 2.404100 0.960613 0.000000 3.508690 3.899741 2.527681 4.530238 0.961650 1.577743 3.211958 3.825223 0.000000 3.473999 4.143611 3.169463 4.443717 2.917409 2.119656 0.993944 1.573747 3.685839 0.000000 2.900458 3.613932 3.243348 0.970875 4.221773 4.694446 5.414991 6.287025 4.983926 4.844934 0.000000 3.073918 3.861001 3.111716 1.527370 3.689167 4.225886 5.088619 6.012370 4.379502 4.669882 0.977554 0.000000 2.889264 3.590834 3.078915 3.516748 3.676445 3.238062 2.659862 3.163943 4.600092 1.682007 3.926218 4.077842 0.000000 3.215825 4.036628 3.429946 3.254276 3.968704 3.636464 3.162678 3.797883 4.919345 2.246809 3.431037 3.587272 0.978279 0.000000 1.966616 2.637910 2.321405 2.828434 3.333091 3.116937 3.016900 3.571565 4.255154 2.167346 3.423753 3.654599 0.971722 1.542225 0.000000 4.019780 4.925528 4.217324 3.064241 4.643724 4.568959 4.440533 5.231179 5.547391 3.722086 2.691652 2.788024 2.779442 1.827655 3.029913 0.000000 3.542617 4.411174 3.838777 2.219687 4.516566 4.641443 4.828692 5.664531 5.403613 4.127023 1.740737 2.011820 3.082041 2.265089 3.014866 0.989825 0.000000 4.877497 5.748734 5.146290 3.768104 5.599841 5.501727 5.251897 5.991446 6.496804 4.508282 3.274445 3.470736 3.484751 2.510897 3.811641 0.961268 1.571771 0.000000 3.777689 4.653673 3.339661 3.088966 2.892028 3.282598 4.131286 5.090101 3.461876 4.019413 2.795704 1.906193 4.108095 3.669517 3.982433 3.044824 2.849770 3.817749 0.000000 3.321144 4.151020 2.688849 3.178904 1.936673 2.370849 3.434609 4.376665 2.509592 3.457087 3.181111 2.377025 3.812860 3.603462 3.631851 3.474105 3.325411 4.353045 0.972001 0.000000 3.958705 4.900063 3.637373 3.253463 3.273898 3.399954 3.843564 4.787810 3.971500 3.608357 2.904031 2.216754 3.605407 3.028553 3.681402 2.283569 2.359643 3.028156 0.967059 1.542953 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:-.1179,-.911,1.8736;-.3769,-1.3196,2.7049;-.6876,-1.2998,1.176;1.745,-.873,1.1804;-1.615,-1.5404,-.3586;-2.1469,-.7123,-.4938;-2.5984,.8978,-.6098;-3.4337,1.3155,-.3853;-2.1629,-2.2845,-.6249;-1.8905,1.3505,-.0789;2.4382,-.7436,.5131;2.0521,-1.1433,-.2911;-.5639,1.7614,.87;.249,1.8927,.3418;-.3721,.9867,1.4243;1.7841,1.6135,-.6099;2.2065,.8563,-.1323;2.4689,2.269,-.7695;.8578,-1.0434,-1.7735;-.032,-1.2321,-1.4308;.9017,-.0813,-1.8604; 1.3862495 0.9837287 0.8923653 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= 4.33D-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 -535.322195102890 -535.322195103 1 5.336076686515e+02 -2.054153892496e+03 5.913148636116e+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= 3.02D+01 1.26D+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= 1.61D+00 1.86D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.64D-02 1.12D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 4.92D-05 7.09D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 6.94D-08 2.37D-05. 35 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 4.69D-11 7.54D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 2.66D-14 2.03D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 353 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 61.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 64.021 1.206 61.522 0.779 -1.447 58.315 72.940 1.934 72.551 0.421 -1.999 69.386 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1648.500S Mon Apr 24 12:01:29 2023 -19.15213 -19.15127 -19.13087 -19.12991 -19.11591 -19.11377 -19.11039 -1.04722 -1.03530 -1.02380 -1.01921 -1.00524 -0.99993 -0.99416 -0.57601 -0.56243 -0.54833 -0.54177 -0.52786 -0.52420 -0.51776 -0.45036 -0.42746 -0.41744 -0.40330 -0.39393 -0.38780 -0.36664 -0.34978 -0.34360 -0.32937 -0.32785 -0.31687 -0.31453 -0.30076 -0.00955 0.02648 0.02892 0.04180 0.07307 0.08844 0.09121 0.10528 0.11151 0.12650 0.13170 0.14653 0.14750 0.15370 0.16072 0.16842 0.18531 0.18934 0.19360 0.19967 0.20938 0.22342 0.22778 0.23303 0.24180 0.24491 0.24958 0.25373 0.25739 0.26307 0.26599 0.26982 0.28144 0.28810 0.30071 0.31994 0.35402 0.39023 0.41953 0.42992 0.44134 0.46669 0.48825 0.50439 0.52483 0.52601 0.53172 0.55060 0.56346 0.57491 0.58865 0.59735 0.60602 0.62637 0.65772 0.66390 0.90749 0.91723 0.93367 0.94114 0.96412 0.97845 0.98228 0.99665 1.00138 1.01284 1.01863 1.02453 1.04319 1.05215 1.05861 1.06563 1.06938 1.07854 1.10642 1.11210 1.14514 1.20246 1.23837 1.24279 1.26235 1.26928 1.28699 1.29706 1.31097 1.34698 1.36567 1.36764 1.37276 1.38701 1.40828 1.41990 1.45021 1.48151 1.50453 1.51126 1.52445 1.55347 1.56799 1.57587 1.60206 1.61249 1.61933 1.66669 1.69046 1.71664 1.72966 1.76231 1.77161 1.80775 1.83289 1.85128 2.01080 2.01854 2.02186 2.03207 2.07900 2.16236 2.19296 2.24342 2.27438 2.28880 2.30046 2.30923 2.37637 2.41205 2.45995 2.46839 2.48630 2.50851 2.58684 2.63091 2.63715 2.65511 2.67827 2.68997 2.73665 2.77056 2.81152 2.82411 3.05485 3.06465 3.07520 3.09285 3.11413 3.11925 3.12779 3.13657 3.14514 3.15425 3.15677 3.17348 3.20543 3.21912 3.28606 3.30058 3.31965 3.33105 3.34137 3.36442 3.36748 3.66659 3.66846 3.68908 3.69777 3.72865 3.75156 3.77198 3.87428 3.89341 3.89874 3.90632 3.91978 3.93108 3.95195 4.95830 4.98254 4.99214 5.00113 5.00881 5.04022 5.06668 5.34839 5.36460 5.38878 5.39600 5.43618 5.44770 5.49357 5.62491 5.62944 5.63498 5.66724 5.67493 5.69332 5.71617 49.86204 49.88733 49.90033 49.90618 49.91744 49.93722 49.94715 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 -0.701406 0.304588 0.371092 0.345511 -0.735560 0.397331 -0.692457 0.282342 0.311714 0.401532 -0.621340 0.326839 -0.648492 0.380680 0.315192 -0.732790 0.372652 0.299625 -0.644538 0.364326 0.303157 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 -0.025726 -0.026515 -0.008582 0.051010 0.047380 -0.060513 0.022946 -0.00000 -1.38495776e+00 -2.90484790e-01 7.04899121e-01 6.40208571e+01 1.20557791e+00 6.15222724e+01 7.78916968e-01 -1.44740266e+00 5.83149361e+01 -5.1194 -0.0011 -0.0009 -0.0007 1.5789 5.7071 46.0052 55.2374 70.1700 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 46.0049 55.2371 70.1691 78.8017 90.5523 100.4004 154.1119 172.9108 191.1943 208.5992 225.1125 231.0208 242.9725 264.1847 270.0221 286.6827 291.8785 307.8176 315.3157 398.8229 443.4962 463.1563 489.0055 500.5991 524.6515 555.6345 600.3232 627.7304 652.4687 685.3425 759.3006 795.7483 837.7146 884.5469 1013.0778 1033.5570 1635.7343 1640.9593 1651.1962 1661.0198 1687.4118 1714.1729 1718.7550 3202.9799 3309.0074 3319.8292 3505.9967 3567.4142 3585.7970 3673.0229 3692.4290 3726.8182 3800.3653 3881.6119 3883.7941 3886.0601 3894.0263 4.9785 6.2698 6.2780 6.2624 5.2652 5.9580 5.0384 4.9380 5.8217 4.4260 5.1685 5.1443 1.2450 4.6856 1.2412 1.5806 2.3675 2.4467 1.4487 1.0513 1.0576 1.0502 1.0782 1.0705 1.0592 1.0434 1.0559 1.0572 1.0611 1.0482 1.0669 1.0809 1.0729 1.0399 1.0444 1.0456 1.0726 1.0739 1.0735 1.0728 1.0684 1.0725 1.0674 1.0682 1.0649 1.0656 1.0622 1.0591 1.0584 1.0529 1.0697 1.0697 1.0753 1.0672 1.0677 1.0670 1.0666 0.0062 0.0113 0.0182 0.0229 0.0254 0.0354 0.0705 0.0870 0.1254 0.1135 0.1543 0.1618 0.0433 0.1927 0.0533 0.0765 0.1188 0.1366 0.0849 0.0985 0.1226 0.1327 0.1519 0.1581 0.1718 0.1898 0.2242 0.2454 0.2661 0.2901 0.3624 0.4033 0.4436 0.4794 0.6315 0.6581 1.6908 1.7038 1.7244 1.7440 1.7923 1.8568 1.8578 6.4568 6.8698 6.9198 7.6929 7.9413 8.0179 8.3692 8.5931 8.7534 9.1500 9.4740 9.4885 9.4932 9.5293 0.3967 2.3084 1.8862 0.3847 1.8277 3.4671 0.4205 0.8469 5.5875 12.3344 16.2260 2.9182 80.6472 29.9694 10.3101 2.5549 38.7824 47.2724 136.2677 56.8939 98.2816 106.8391 63.0755 91.9391 118.7871 27.6338 40.8577 226.7888 158.6857 150.1437 288.2559 192.3949 147.5293 87.0991 26.8539 187.0038 117.0977 85.9078 64.8588 61.6227 27.1760 65.8014 70.3748 657.6904 1482.8191 585.4454 442.2111 449.4563 500.4271 216.1643 247.0548 516.7457 264.2196 81.3591 64.8096 60.6233 65.3583 -0.05 0.01 -0.07 -0.11 -0.00 -0.09 -0.00 0.03 -0.11 -0.00 0.03 0.09 0.05 0.10 -0.16 -0.02 0.08 -0.03 -0.25 0.04 0.26 -0.24 -0.10 0.56 0.09 0.10 -0.22 -0.16 0.05 0.13 0.04 0.02 0.13 0.11 -0.05 0.13 0.01 0.01 -0.07 -0.02 -0.02 -0.12 0.02 0.01 -0.07 0.01 -0.11 -0.11 0.01 -0.03 -0.01 -0.01 -0.09 -0.15 0.19 -0.07 0.02 0.15 0.02 -0.04 0.28 -0.07 0.01 0.02 0.02 -0.02 -0.01 0.13 0.02 -0.00 -0.02 0.02 0.06 -0.05 0.01 -0.08 -0.05 0.07 -0.15 -0.09 0.08 -0.21 -0.10 0.02 -0.16 -0.10 0.19 0.01 -0.09 0.01 -0.10 -0.09 -0.14 0.05 -0.08 -0.00 -0.03 0.03 -0.02 0.03 -0.10 -0.29 0.08 -0.02 -0.19 0.04 -0.06 -0.24 0.29 0.06 0.12 0.22 0.00 0.10 0.33 0.04 0.21 -0.11 0.23 0.08 -0.11 0.22 0.07 -0.08 0.24 0.14 0.02 -0.22 -0.10 -0.04 -0.18 -0.10 -0.02 -0.16 -0.10 0.17 0.18 0.11 -0.23 -0.01 -0.04 -0.14 0.05 -0.03 0.03 0.11 -0.05 0.07 0.18 -0.03 -0.28 0.06 -0.10 0.07 0.01 -0.01 0.13 0.24 0.08 0.09 0.16 0.13 0.10 -0.16 0.01 0.07 -0.08 -0.01 0.12 -0.22 -0.09 0.01 0.10 -0.14 0.08 0.18 -0.08 -0.05 0.15 -0.20 -0.05 -0.07 0.27 -0.08 -0.09 0.19 -0.12 -0.08 0.13 0.24 0.01 -0.05 0.28 -0.04 -0.06 0.17 0.08 -0.03 0.25 -0.11 -0.03 -0.03 0.17 0.08 -0.05 0.14 -0.01 -0.15 0.12 -0.19 -0.17 0.08 -0.20 -0.00 0.14 0.10 -0.19 0.08 -0.10 0.25 -0.12 -0.04 0.23 -0.12 -0.02 -0.20 -0.03 0.01 -0.19 -0.06 0.03 -0.19 -0.01 0.04 -0.14 -0.15 0.10 -0.02 -0.12 0.07 -0.20 -0.11 0.00 0.03 0.01 0.08 0.03 0.04 0.09 0.08 0.02 0.19 -0.04 -0.07 0.13 -0.08 -0.06 0.12 -0.02 -0.05 0.10 -0.06 -0.02 0.11 0.06 0.02 0.07 0.03 -0.01 0.02 0.04 0.01 -0.07 0.04 0.03 -0.11 0.14 -0.00 -0.02 0.02 -0.03 -0.02 -0.06 -0.01 0.11 -0.05 0.01 0.09 0.04 -0.10 0.02 0.01 -0.13 -0.03 0.04 -0.10 0.02 -0.08 -0.19 -0.24 -0.02 -0.06 -0.08 -0.12 -0.20 -0.45 0.03 0.34 -0.01 0.03 0.30 -0.04 0.11 0.37 0.27 0.04 -0.15 0.23 0.05 -0.20 0.21 0.00 -0.05 0.21 -0.12 0.01 0.00 0.11 0.20 0.11 0.07 0.17 0.06 -0.11 0.11 -0.10 -0.10 0.01 0.11 0.17 0.18 0.05 -0.07 0.02 -0.08 -0.16 0.08 -0.03 -0.12 0.05 -0.03 0.01 -0.23 -0.09 0.02 -0.17 -0.06 0.03 -0.16 -0.01 0.05 0.13 0.00 -0.03 0.07 -0.01 0.06 0.19 0.29 0.05 -0.14 -0.14 0.06 0.03 -0.01 0.12 -0.17 -0.36 0.20 -0.16 -0.17 0.38 -0.30 -0.19 0.09 -0.07 -0.13 -0.36 0.05 0.02 -0.10 -0.04 0.15 -0.07 -0.03 0.12 -0.00 0.00 0.01 0.01 0.07 -0.09 -0.15 -0.04 0.25 -0.01 0.06 -0.04 -0.17 0.07 0.21 0.10 -0.04 0.14 0.01 0.16 -0.07 0.02 0.11 -0.08 0.01 0.19 -0.03 0.00 -0.04 0.04 -0.09 -0.05 0.12 0.06 -0.10 0.05 0.05 0.01 -0.15 0.05 0.01 -0.16 0.09 0.03 -0.01 0.12 -0.17 0.10 0.15 -0.34 0.03 0.15 -0.09 0.04 -0.01 -0.02 0.06 0.18 0.05 -0.18 0.13 0.04 -0.09 0.01 -0.03 -0.00 -0.02 -0.15 0.11 0.25 0.06 -0.35 0.01 0.04 -0.06 -0.09 -0.02 -0.02 -0.20 0.02 0.01 0.01 0.20 -0.11 0.04 0.09 -0.12 -0.00 0.30 0.02 -0.05 -0.03 0.02 -0.09 -0.06 0.01 -0.01 -0.07 0.02 -0.19 -0.00 0.20 -0.19 0.04 0.24 -0.18 -0.02 0.07 -0.13 -0.23 0.23 -0.15 -0.30 0.19 -0.13 -0.17 0.21 0.24 -0.10 -0.06 -0.13 -0.11 0.05 -0.08 -0.10 0.03 -0.09 0.03 -0.03 -0.09 0.11 -0.17 -0.16 -0.07 -0.00 -0.12 0.11 -0.07 0.17 -0.02 -0.12 0.12 0.00 -0.11 -0.03 0.27 -0.01 -0.01 0.16 -0.01 -0.09 0.32 0.07 0.06 0.04 -0.04 0.08 0.05 -0.05 0.06 0.03 -0.11 0.16 0.02 -0.06 0.17 -0.04 -0.08 0.11 0.03 -0.01 0.09 0.04 0.01 0.19 -0.07 -0.01 0.10 0.03 0.01 -0.10 0.07 0.04 0.03 -0.02 -0.07 -0.06 -0.09 -0.08 -0.13 -0.02 -0.08 -0.17 0.07 -0.38 0.12 -0.08 -0.08 -0.25 -0.00 0.02 -0.06 -0.03 0.06 -0.08 -0.03 0.07 -0.11 0.03 0.26 -0.15 0.14 0.25 -0.04 -0.02 0.16 0.26 0.05 -0.16 0.17 0.05 -0.10 0.36 -0.09 -0.30 -0.07 -0.04 0.01 -0.08 0.04 0.01 0.02 -0.04 -0.00 -0.15 -0.11 -0.22 -0.12 -0.11 -0.22 -0.18 -0.08 -0.22 -0.10 -0.09 -0.15 0.12 0.14 0.23 0.12 0.14 0.15 0.03 -0.06 -0.02 -0.04 -0.34 0.24 0.17 0.11 0.19 0.00 0.01 -0.03 -0.09 -0.08 -0.14 -0.12 -0.00 -0.17 -0.07 0.06 0.04 -0.08 0.14 0.06 -0.06 -0.04 -0.08 0.05 0.06 -0.07 -0.01 0.03 -0.07 0.12 -0.02 -0.11 0.11 0.01 0.19 0.11 0.07 0.22 0.13 -0.00 0.08 0.15 0.08 0.05 0.24 0.08 0.08 0.10 0.05 0.11 -0.15 -0.05 -0.10 -0.11 -0.10 -0.08 -0.11 -0.11 -0.04 -0.04 0.05 0.03 0.02 0.35 -0.32 -0.19 -0.10 0.07 -0.03 0.01 0.05 -0.24 -0.05 -0.18 -0.37 0.05 -0.18 0.03 -0.05 -0.02 0.02 -0.04 -0.03 0.07 -0.01 0.02 -0.04 0.01 0.01 -0.10 -0.06 -0.01 -0.00 0.00 0.13 0.26 0.05 0.20 0.17 -0.03 -0.07 0.17 0.05 0.11 0.02 0.03 0.02 0.14 -0.01 0.04 0.01 -0.03 0.06 -0.04 0.01 -0.02 -0.05 -0.04 -0.01 0.07 0.04 -0.04 -0.00 0.03 -0.08 -0.04 -0.50 0.77 -0.10 0.04 -0.11 0.06 -0.04 -0.11 -0.02 -0.00 -0.00 -0.00 -0.00 -0.01 0.02 0.01 0.03 0.03 0.07 0.07 0.04 -0.00 0.02 -0.00 0.01 0.01 0.01 0.01 0.00 0.03 -0.07 -0.18 0.02 0.01 -0.01 0.03 -0.06 -0.02 -0.03 0.02 0.08 -0.08 0.03 0.00 0.24 -0.41 -0.11 -0.05 0.07 -0.05 -0.00 0.31 -0.13 0.00 0.04 0.01 -0.02 0.02 -0.00 -0.02 -0.04 -0.01 -0.02 -0.03 -0.05 -0.00 0.01 0.09 -0.03 -0.03 -0.02 -0.02 0.31 -0.16 -0.02 0.18 -0.11 -0.00 0.00 0.04 0.06 -0.18 0.09 -0.14 0.09 0.20 0.12 -0.29 0.11 0.15 -0.28 0.15 0.09 -0.27 0.03 -0.01 -0.01 0.00 -0.02 -0.01 -0.00 0.04 0.00 0.14 -0.03 0.04 0.01 0.44 -0.46 -0.09 -0.03 0.05 0.01 -0.11 0.06 -0.09 -0.04 0.02 -0.00 -0.04 0.03 -0.00 0.03 -0.04 0.00 0.02 -0.08 0.05 -0.00 0.03 -0.10 0.03 -0.05 0.02 0.02 -0.04 0.02 0.08 -0.01 -0.02 -0.01 -0.00 -0.00 0.01 -0.19 -0.02 -0.10 0.11 0.17 0.01 0.00 -0.07 0.02 0.00 -0.08 -0.13 0.29 0.51 0.01 0.02 0.02 -0.00 0.11 0.05 0.04 -0.01 -0.19 0.01 -0.01 -0.04 -0.22 0.37 0.07 -0.01 -0.10 0.03 0.04 -0.04 0.02 0.03 -0.07 0.05 -0.01 -0.12 0.02 -0.07 0.05 -0.06 -0.07 0.01 0.05 0.26 -0.09 -0.38 -0.07 0.04 -0.07 -0.01 0.03 -0.01 -0.01 0.02 -0.00 0.08 0.04 0.06 0.05 -0.05 -0.02 0.03 -0.06 -0.06 -0.02 -0.05 -0.02 -0.08 -0.07 0.02 -0.09 0.17 0.57 -0.02 0.00 0.01 -0.01 0.19 0.13 0.12 -0.03 -0.21 -0.08 0.03 -0.04 0.31 -0.44 -0.15 -0.03 0.03 -0.08 -0.11 0.08 -0.09 0.14 -0.13 0.01 0.12 -0.15 0.01 -0.10 0.14 -0.04 -0.07 0.20 -0.02 -0.03 -0.17 0.48 -0.08 0.10 -0.05 0.01 -0.03 0.02 0.07 0.00 -0.02 0.09 -0.02 -0.01 0.12 -0.09 0.03 0.00 0.04 0.09 -0.04 0.03 0.02 0.06 0.05 -0.03 -0.09 0.05 -0.12 -0.03 0.00 0.02 0.00 -0.23 -0.05 -0.22 0.02 0.15 0.02 -0.01 0.02 -0.33 -0.02 -0.10 0.05 0.24 -0.16 0.10 -0.05 0.10 -0.03 0.11 -0.05 -0.11 0.06 -0.07 -0.09 -0.16 -0.08 -0.10 -0.17 -0.07 -0.19 -0.00 0.61 -0.10 -0.13 -0.10 0.00 -0.01 0.00 -0.09 0.00 0.04 0.18 0.04 0.07 0.15 -0.01 0.02 0.20 0.08 0.11 -0.05 0.01 0.01 -0.05 -0.00 -0.01 -0.07 0.07 0.15 0.01 0.01 0.01 -0.04 -0.08 -0.17 -0.06 0.01 -0.01 0.03 -0.03 0.01 -0.30 0.13 -0.02 0.10 0.03 -0.09 0.11 -0.03 0.11 0.03 -0.03 -0.03 0.10 0.02 0.00 0.04 0.06 0.02 0.00 -0.12 0.21 -0.28 -0.01 0.55 0.03 0.05 0.05 -0.00 0.01 0.00 -0.12 0.05 0.04 -0.10 0.00 -0.01 -0.11 -0.05 -0.04 -0.10 -0.01 -0.02 0.05 -0.04 -0.06 -0.02 -0.06 -0.02 -0.00 0.14 0.45 -0.00 0.02 0.01 -0.05 -0.12 -0.20 -0.15 0.02 -0.11 0.01 0.01 0.01 -0.22 -0.28 -0.21 0.18 0.19 -0.24 0.21 0.05 0.22 -0.01 -0.02 0.02 -0.18 -0.14 0.00 0.01 0.02 -0.01 0.11 0.14 0.18 0.22 -0.19 0.01 0.13 -0.11 -0.05 0.00 -0.01 -0.01 -0.26 -0.01 0.12 -0.02 -0.01 -0.01 0.02 -0.02 0.04 -0.02 0.10 0.13 -0.01 0.01 0.01 0.00 0.00 -0.01 0.03 -0.07 -0.16 -0.00 -0.01 0.00 -0.10 0.31 -0.07 0.28 -0.04 -0.22 0.02 -0.00 -0.00 -0.17 0.04 -0.04 0.11 -0.01 -0.08 0.03 0.13 0.07 -0.00 0.00 0.02 0.04 0.03 0.02 0.00 -0.00 0.00 -0.03 -0.06 -0.03 0.02 0.05 -0.16 -0.03 0.05 -0.00 -0.03 -0.02 -0.01 -0.16 -0.01 0.05 0.00 0.01 -0.00 0.05 -0.26 -0.00 -0.18 0.04 0.09 0.02 -0.01 0.01 0.41 0.21 -0.00 -0.40 0.40 -0.10 -0.00 -0.02 -0.02 0.00 -0.10 -0.06 0.06 0.02 0.43 0.01 -0.01 0.02 -0.17 0.07 -0.00 -0.09 0.19 -0.02 -0.23 -0.13 -0.26 -0.00 0.01 -0.01 -0.20 -0.14 -0.14 0.00 0.00 -0.00 0.16 0.21 0.21 0.22 -0.20 0.13 0.17 -0.18 -0.07 -0.01 0.01 -0.01 0.41 -0.16 -0.11 -0.02 -0.00 -0.00 -0.01 0.03 0.03 0.04 0.09 0.11 0.01 0.01 -0.02 -0.03 0.01 0.02 -0.00 0.05 0.12 -0.01 -0.01 -0.00 0.04 -0.04 0.13 0.07 0.02 0.39 -0.01 -0.02 -0.01 0.28 0.25 0.21 -0.18 -0.21 0.23 -0.07 0.15 -0.05 0.01 0.01 -0.04 -0.10 -0.05 0.03 -0.00 -0.02 -0.00 0.10 0.13 0.12 -0.06 -0.08 0.37 0.12 -0.05 -0.14 0.01 -0.01 0.00 -0.05 0.02 0.01 -0.00 0.02 0.01 0.03 -0.04 0.04 -0.12 -0.12 -0.14 -0.00 -0.01 0.02 0.20 0.08 -0.01 -0.18 0.13 -0.15 -0.01 -0.01 0.01 -0.09 0.32 -0.02 0.31 -0.04 -0.18 -0.01 0.01 0.01 0.06 -0.09 -0.01 0.04 -0.04 -0.01 0.06 0.03 0.04 0.01 -0.02 -0.01 0.08 0.04 0.03 0.02 0.01 0.00 -0.14 -0.23 -0.12 -0.13 0.05 0.09 -0.15 0.12 0.13 0.00 0.01 -0.02 0.08 -0.34 0.12 0.01 -0.01 -0.00 -0.07 0.10 -0.09 0.12 -0.06 -0.11 -0.01 0.02 -0.01 -0.14 -0.05 -0.00 0.10 -0.04 0.16 -0.03 -0.02 -0.01 -0.13 0.29 -0.10 0.51 0.00 0.43 -0.01 0.00 -0.01 0.15 0.00 0.04 0.04 -0.17 0.05 0.18 0.15 0.20 0.01 0.02 0.01 -0.01 0.02 0.12 -0.02 -0.03 -0.00 0.19 0.32 0.13 -0.01 0.08 -0.12 0.21 -0.07 -0.28 0.01 0.00 -0.01 -0.19 -0.17 0.17 -0.00 0.01 0.01 0.11 0.08 0.21 -0.16 -0.10 -0.09 -0.01 0.02 -0.02 -0.15 -0.14 -0.13 0.14 -0.08 0.22 0.01 -0.00 -0.01 -0.02 -0.21 -0.21 -0.11 0.04 0.31 -0.01 -0.00 -0.01 0.25 -0.07 0.04 -0.18 0.05 0.10 0.22 -0.14 0.19 -0.01 0.02 0.00 -0.15 -0.10 -0.14 0.01 0.01 -0.01 0.01 -0.00 0.03 0.21 -0.16 0.05 -0.02 -0.14 0.16 0.00 -0.00 0.00 -0.28 0.21 0.02 -0.01 0.00 0.01 -0.21 0.25 -0.23 0.37 -0.05 -0.19 0.01 -0.02 -0.01 0.04 0.12 0.19 -0.10 0.11 0.09 0.00 -0.01 -0.02 0.03 -0.12 -0.00 -0.07 0.02 0.19 0.00 -0.03 -0.01 0.01 0.14 0.07 -0.19 0.10 0.08 -0.07 0.57 0.03 -0.01 0.01 0.00 -0.11 -0.09 -0.21 0.02 0.02 0.00 -0.09 -0.17 -0.04 0.22 -0.17 0.04 -0.10 -0.01 0.19 0.01 -0.01 -0.01 -0.11 -0.27 0.18 -0.00 -0.00 -0.01 -0.03 -0.09 -0.09 0.04 0.09 0.11 -0.01 0.01 0.02 0.03 -0.21 -0.35 0.06 -0.06 0.01 0.01 0.01 -0.00 0.04 -0.10 0.01 -0.15 0.01 -0.05 -0.00 0.01 0.03 -0.15 -0.15 -0.09 0.27 -0.07 -0.15 -0.26 0.33 -0.20 0.00 0.00 0.01 -0.03 0.01 0.14 -0.00 -0.01 -0.01 0.05 0.08 0.02 0.01 0.04 -0.10 0.03 -0.06 -0.00 0.00 -0.01 -0.00 0.14 -0.06 -0.04 -0.01 0.01 0.01 -0.13 0.35 -0.09 0.27 -0.19 -0.35 0.00 -0.03 0.02 0.15 -0.00 -0.09 -0.14 0.12 0.00 0.01 0.00 0.02 -0.10 -0.04 -0.28 -0.07 -0.01 -0.13 -0.01 -0.01 -0.02 -0.00 0.13 0.05 -0.09 -0.02 0.06 -0.01 0.07 0.00 0.03 -0.02 0.01 0.19 0.11 0.16 -0.02 -0.01 -0.02 0.12 0.23 0.08 -0.27 0.24 -0.11 0.07 -0.31 0.11 0.00 -0.00 -0.00 -0.03 -0.05 0.04 -0.01 -0.01 0.00 -0.16 -0.03 -0.23 0.38 0.38 0.40 0.01 0.00 0.01 0.03 -0.01 -0.03 -0.02 0.01 -0.02 -0.00 0.00 0.01 -0.05 0.04 -0.09 0.07 -0.01 -0.02 0.01 0.00 0.01 -0.08 -0.10 -0.07 0.01 0.10 -0.05 0.06 0.17 0.09 -0.00 -0.02 -0.01 0.15 0.07 -0.04 -0.01 -0.01 0.00 0.04 0.09 0.01 -0.22 0.11 0.08 0.05 0.01 -0.10 -0.01 -0.01 -0.00 -0.09 -0.08 0.07 -0.01 -0.01 -0.00 0.02 0.27 0.12 0.12 -0.04 -0.10 -0.00 -0.01 0.00 0.09 -0.04 -0.12 -0.08 0.08 0.04 -0.00 0.01 -0.04 0.28 0.07 0.75 0.02 0.01 0.00 0.02 -0.02 -0.00 -0.02 0.02 0.00 -0.38 0.40 0.08 -0.06 0.05 -0.05 0.01 -0.02 0.02 0.14 0.04 -0.17 -0.00 -0.00 0.02 -0.05 -0.05 -0.07 -0.03 0.06 -0.11 0.00 0.15 -0.13 0.01 -0.00 0.00 -0.07 0.12 -0.02 -0.01 -0.03 -0.03 0.21 0.40 0.43 0.08 0.09 0.10 -0.01 -0.02 -0.01 0.05 0.04 0.03 -0.07 0.07 0.06 -0.01 -0.01 0.01 -0.13 0.04 -0.28 0.09 -0.01 -0.02 -0.01 -0.00 -0.00 -0.05 0.09 0.03 0.24 -0.28 -0.05 -0.19 0.37 -0.13 -0.01 0.01 -0.01 -0.13 -0.04 0.16 0.01 0.01 -0.00 -0.05 -0.08 -0.03 0.06 -0.07 0.08 -0.05 0.00 0.07 0.03 -0.03 0.01 -0.20 0.46 -0.14 0.00 -0.02 -0.02 0.09 0.13 0.16 0.03 0.17 0.22 -0.01 0.00 -0.02 -0.14 0.07 0.21 0.13 -0.11 0.13 -0.00 -0.02 -0.02 0.03 0.03 0.11 0.09 0.01 0.21 -0.02 0.01 -0.01 0.10 0.08 0.06 0.18 -0.30 0.00 0.14 -0.31 0.09 -0.01 0.02 -0.02 -0.19 -0.06 0.26 0.01 0.01 -0.00 -0.08 -0.13 -0.07 0.11 -0.10 0.07 -0.07 -0.01 0.12 -0.02 0.02 -0.00 0.13 -0.24 0.06 -0.01 -0.02 -0.03 0.17 0.30 0.33 0.15 0.19 0.21 0.01 -0.02 0.01 0.15 -0.07 -0.22 -0.15 0.14 -0.03 0.01 0.00 0.00 0.01 -0.01 0.00 -0.11 0.00 -0.09 0.01 -0.01 -0.00 -0.02 -0.02 -0.01 -0.26 0.30 0.04 -0.00 0.04 0.00 0.01 -0.01 -0.04 -0.27 -0.06 0.75 0.01 -0.00 -0.00 -0.03 -0.08 0.00 0.02 -0.02 -0.03 -0.00 0.28 -0.23 0.00 -0.00 0.00 -0.03 0.02 0.01 -0.01 -0.01 0.01 -0.10 -0.08 -0.15 0.07 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.01 -0.02 0.01 -0.01 -0.00 0.00 -0.00 -0.01 0.03 -0.02 0.06 -0.05 0.01 0.04 -0.01 -0.00 -0.00 0.03 0.04 0.03 0.07 -0.11 -0.01 0.04 0.19 0.06 -0.01 0.01 0.00 0.03 0.00 -0.12 0.00 -0.01 0.02 -0.01 -0.02 -0.02 0.06 -0.05 0.03 0.05 0.27 -0.31 -0.01 -0.00 -0.03 0.08 -0.40 0.14 -0.00 -0.02 0.01 -0.06 0.04 -0.06 0.11 0.12 0.15 0.01 -0.01 -0.02 -0.12 0.30 0.58 -0.04 0.03 -0.03 0.00 0.01 0.01 0.03 -0.07 0.01 -0.11 -0.00 -0.16 0.01 -0.00 0.00 -0.02 -0.02 -0.01 -0.14 0.16 0.02 0.01 0.14 0.03 0.01 -0.01 -0.01 -0.08 -0.02 0.26 -0.00 0.01 -0.03 0.01 0.01 0.02 -0.08 0.07 -0.04 -0.09 -0.43 0.50 -0.00 -0.00 -0.02 0.04 -0.22 0.08 0.01 0.02 -0.02 0.16 0.03 0.20 -0.25 -0.13 -0.12 0.00 -0.01 -0.02 -0.08 0.19 0.37 -0.00 0.01 -0.00 0.00 0.01 0.00 0.03 -0.03 0.04 -0.06 0.00 -0.07 -0.01 -0.00 0.00 0.05 0.03 0.03 0.03 0.04 -0.05 0.03 -0.01 0.03 0.00 -0.00 0.00 -0.02 -0.01 -0.00 -0.00 0.01 0.01 -0.04 -0.05 -0.05 -0.01 0.01 -0.01 0.07 -0.06 -0.04 -0.01 0.00 -0.00 0.06 -0.04 -0.00 -0.01 0.01 -0.00 0.06 -0.14 0.07 0.15 -0.01 -0.06 -0.06 -0.00 -0.01 0.65 0.38 -0.04 0.38 -0.35 0.25 -0.00 0.00 0.00 0.01 -0.04 -0.00 0.03 -0.01 -0.03 0.03 0.03 -0.01 -0.28 -0.22 -0.20 -0.20 -0.29 0.35 -0.02 -0.01 -0.03 0.03 0.00 0.01 -0.28 -0.20 -0.11 -0.01 0.03 0.02 -0.19 -0.26 -0.21 -0.18 0.15 -0.04 0.35 -0.27 -0.20 0.00 0.00 0.00 -0.03 -0.02 0.02 -0.00 0.00 0.00 -0.00 -0.03 -0.01 0.03 0.00 -0.01 0.00 0.00 -0.00 -0.03 -0.01 0.01 -0.01 0.01 -0.01 0.01 -0.01 -0.00 -0.02 0.08 -0.00 -0.08 0.01 0.03 0.03 0.03 -0.01 -0.28 -0.22 -0.20 -0.23 -0.29 0.36 -0.03 -0.03 -0.04 -0.01 0.00 -0.01 0.11 0.06 0.01 0.01 -0.03 -0.02 0.18 0.24 0.21 0.08 -0.07 0.05 -0.35 0.29 0.18 0.00 0.00 -0.00 -0.04 -0.04 0.04 0.01 -0.01 -0.00 -0.03 0.08 -0.03 -0.07 0.02 0.04 -0.01 -0.00 -0.00 0.15 0.09 -0.01 0.08 -0.07 0.06 0.02 -0.01 -0.00 -0.05 0.22 -0.02 -0.20 0.01 0.06 -0.02 -0.02 0.00 0.15 0.12 0.10 0.12 0.16 -0.19 0.03 0.03 0.04 0.02 -0.00 0.01 -0.21 -0.18 -0.13 0.00 -0.00 -0.00 0.02 0.01 0.03 -0.19 0.16 -0.05 -0.04 0.06 0.00 -0.01 -0.00 -0.00 0.05 0.02 -0.03 0.00 -0.00 0.00 -0.01 0.01 -0.02 -0.01 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.01 0.01 0.00 -0.00 0.01 0.04 -0.04 -0.01 -0.13 0.61 -0.01 -0.54 0.04 0.18 0.00 0.00 0.00 -0.02 -0.02 -0.01 -0.03 0.00 0.01 -0.03 -0.00 -0.03 -0.04 -0.01 -0.02 0.48 0.38 0.20 -0.01 0.02 0.01 -0.10 -0.11 -0.14 0.31 -0.28 0.11 0.24 -0.25 -0.10 0.00 0.00 -0.00 -0.04 -0.01 0.02 -0.01 0.01 0.00 0.07 -0.13 0.06 0.13 -0.02 -0.07 0.00 0.00 -0.00 -0.05 -0.01 0.03 -0.02 0.02 -0.01 0.02 -0.02 -0.01 -0.07 0.30 -0.00 -0.26 0.02 0.09 0.00 0.00 -0.00 -0.02 -0.02 -0.02 -0.06 -0.02 0.06 0.34 0.28 0.39 -0.01 -0.00 -0.00 0.08 0.06 0.04 -0.00 0.01 0.00 -0.03 -0.04 -0.04 0.05 -0.05 0.02 0.07 -0.07 -0.03 -0.05 -0.03 -0.00 0.51 0.19 -0.33 0.03 -0.01 0.00 -0.15 0.26 -0.16 -0.28 0.02 0.12 -0.00 -0.00 0.00 0.05 0.00 -0.04 0.01 -0.01 0.02 -0.00 -0.00 0.00 -0.02 0.01 -0.04 0.02 -0.00 0.00 0.00 0.01 -0.00 -0.04 -0.05 -0.04 -0.04 -0.06 0.07 0.17 0.18 0.21 0.00 0.00 0.00 -0.05 -0.05 -0.04 0.01 -0.01 -0.01 0.05 0.06 0.06 -0.03 0.03 -0.01 -0.12 0.11 0.05 -0.02 -0.02 -0.00 0.27 0.11 -0.18 -0.05 0.02 -0.01 0.27 -0.45 0.29 0.52 -0.02 -0.20 0.01 0.00 -0.00 -0.15 -0.07 0.04 -0.05 0.05 -0.05 -0.00 0.00 0.00 -0.01 -0.02 -0.02 0.04 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.06 -0.04 -0.08 -0.01 0.00 0.01 0.02 -0.03 0.01 -0.35 0.52 -0.09 -0.03 -0.02 -0.03 -0.05 0.04 0.01 -0.02 -0.04 -0.01 0.52 0.36 0.39 0.00 0.00 0.00 -0.01 -0.01 -0.02 -0.00 0.00 0.00 0.08 0.02 -0.05 0.02 -0.04 0.04 -0.00 0.00 -0.00 0.04 -0.07 0.05 0.01 0.01 -0.00 0.00 0.00 -0.00 -0.04 -0.01 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.05 -0.03 -0.05 0.00 0.00 -0.00 0.03 -0.04 0.01 -0.40 0.63 -0.10 0.03 0.02 0.02 0.04 -0.00 -0.00 -0.03 -0.06 -0.02 -0.45 -0.29 -0.32 -0.00 -0.00 -0.00 0.01 0.01 0.02 0.00 -0.00 -0.00 -0.07 -0.01 0.04 -0.01 0.02 -0.01 0.00 -0.01 0.00 -0.07 0.11 -0.07 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.03 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 0.01 0.04 0.01 -0.05 -0.00 0.00 -0.00 0.03 -0.04 0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.13 0.09 0.10 -0.01 -0.00 -0.00 0.04 0.05 0.11 0.00 0.00 -0.00 -0.08 -0.02 0.06 0.01 -0.02 0.02 0.03 -0.04 0.03 -0.42 0.73 -0.46 -0.06 -0.07 0.02 -0.00 0.00 0.00 0.01 0.00 -0.00 0.00 -0.03 0.01 -0.04 -0.03 -0.04 0.02 0.04 -0.12 0.55 0.38 0.69 0.05 0.01 -0.05 0.00 -0.01 0.00 -0.06 0.11 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.01 0.02 0.01 0.02 -0.00 0.00 0.01 -0.04 -0.05 -0.10 -0.00 -0.00 0.00 0.03 0.01 -0.02 -0.02 0.07 -0.05 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 0.01 0.00 -0.00 -0.13 -0.03 0.05 0.00 0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 0.02 -0.01 -0.00 0.00 0.00 0.00 -0.08 -0.05 -0.06 -0.00 -0.00 -0.01 0.04 0.05 0.09 -0.05 -0.00 0.03 0.79 0.17 -0.53 0.01 -0.13 0.10 0.00 -0.01 0.00 -0.04 0.08 -0.05 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.04 0.01 -0.00 -0.00 -0.00 0.00 0.01 -0.02 0.07 0.05 0.09 0.09 0.00 -0.12 0.00 -0.00 -0.00 -0.02 0.03 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.01 -0.03 -0.02 -0.04 0.33 0.40 0.79 0.00 -0.00 -0.00 -0.07 -0.02 0.05 -0.01 0.04 -0.03 -0.00 0.01 -0.00 0.06 -0.12 0.07 0.01 0.02 -0.00 -0.01 0.00 0.00 0.14 0.03 -0.05 -0.01 -0.07 0.01 -0.00 -0.00 -0.00 0.00 0.01 -0.02 0.06 0.04 0.08 -0.13 -0.02 0.14 0.00 -0.00 -0.00 -0.03 0.06 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 0.02 0.01 0.01 0.01 0.01 0.01 0.01 0.00 -0.06 -0.06 -0.14 -0.00 -0.00 0.00 0.02 0.00 -0.01 -0.01 0.06 -0.05 0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.00 -0.00 0.00 -0.05 0.01 0.02 0.82 0.21 -0.31 -0.04 -0.30 0.04 0.00 0.00 0.00 0.00 0.00 -0.00 -0.04 -0.03 -0.05 -0.26 -0.05 0.27 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.03 0.02 0.02 0.01 0.00 -0.02 0.03 0.03 0.04 0.00 -0.05 0.04 0.11 0.00 -0.06 -0.16 0.71 -0.53 0.00 -0.00 0.00 -0.02 0.05 -0.03 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.13 -0.03 0.05 0.00 0.01 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 0.02 0.06 0.04 0.08 -0.61 -0.11 0.63 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.03 0.00 -0.05 0.07 0.07 0.11 0.00 0.02 -0.02 -0.07 -0.01 0.04 0.07 -0.30 0.23 0.00 -0.00 0.00 -0.01 0.02 -0.01 -0.01 -0.01 0.00 0.01 -0.00 -0.00 -0.10 -0.03 0.04 0.01 0.05 -0.01 -0.00 -0.00 0.00 0.00 0.01 -0.02 0.01 0.01 0.02 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.02 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.02 -0.00 -0.00 0.00 0.03 0.01 -0.02 -0.01 0.02 -0.02 -0.00 -0.00 0.00 -0.01 0.03 -0.02 0.02 0.02 -0.00 -0.02 -0.06 0.01 0.28 0.04 -0.10 0.05 0.94 -0.10 0.01 0.02 -0.04 -0.18 -0.29 0.62 0.05 0.04 0.03 0.01 0.00 -0.01 -0.02 -0.04 -0.01 -0.04 0.03 -0.01 0.00 -0.00 -0.00 -0.02 0.01 0.01 0.39 0.55 0.19 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.01 0.02 -0.04 -0.17 -0.28 0.60 0.06 0.05 0.05 0.01 0.00 -0.01 0.02 0.04 0.01 0.03 -0.02 0.01 -0.00 0.00 0.00 0.04 -0.02 -0.01 -0.39 -0.56 -0.19 0.01 0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.03 0.01 -0.01 0.00 0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.01 -0.00 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.02 -0.00 0.01 0.00 -0.00 0.00 -0.04 -0.05 0.01 -0.05 0.04 -0.03 0.69 0.69 -0.18 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.02 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.06 0.02 0.01 0.88 -0.42 -0.22 0.03 0.04 0.01 0.02 0.04 0.04 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 298.150 1.00000 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 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 126.07395 1301.88771 1834.59248 2022.42418 0.99955 0.02956 -0.00479 -0.02975 0.99841 -0.04793 0.00336 0.04805 0.99884 asymmetric 1 0.06653 0.04721 0.04283 1.38625 0.98373 0.89237 463592.2 66.19 79.47 100.96 113.38 130.28 144.45 221.73 248.78 275.09 300.13 323.89 332.39 349.58 380.10 388.50 412.47 419.95 442.88 453.67 573.82 638.09 666.38 703.57 720.25 754.86 799.43 863.73 903.16 938.76 986.05 1092.46 1144.90 1205.28 1272.67 1457.59 1487.06 2353.46 2360.97 2375.70 2389.84 2427.81 2466.31 2472.91 4608.37 4760.92 4776.49 5044.35 5132.71 5159.16 5284.66 5312.58 5362.06 5467.88 5584.77 5587.91 5591.17 5602.64 0.176573 0.193248 0.194192 0.134114 -535.145622 -535.128947 -535.128003 -535.188081 121.265 57.025 126.445 0.000 0.000 0.000 0.889 2.981 40.409 0.889 2.981 29.958 119.487 51.064 56.078 1 0.595 1.979 4.982 2 0.596 1.975 4.620 3 0.598 1.968 4.149 4 0.600 1.963 3.921 5 0.602 1.956 3.648 6 0.604 1.949 3.447 7 0.620 1.898 2.621 8 0.626 1.876 2.404 9 0.634 1.852 2.216 10 0.642 1.828 2.056 11 0.650 1.803 1.918 12 0.653 1.794 1.871 13 0.659 1.774 1.781 14 0.671 1.739 1.634 15 0.674 1.728 1.596 16 0.684 1.698 1.493 17 0.687 1.689 1.463 18 0.698 1.659 1.374 19 0.703 1.644 1.334 20 0.765 1.473 0.967 21 0.803 1.375 0.816 22 0.821 1.332 0.757 23 0.845 1.274 0.686 24 0.856 1.249 0.657 25 0.880 1.195 0.599 26 0.911 1.127 0.533 27 0.958 1.031 0.449 0.205109e-61 -61.688016 -142.041905 0.338713e+20 19.529831 44.969099 0.468548e-75 -75.329246 -173.451999 1 0.449516e+01 0.652745 1.503002 2 0.374046e+01 0.572925 1.319209 3 0.293915e+01 0.468222 1.078122 4 0.261392e+01 0.417292 0.960851 5 0.227034e+01 0.356092 0.819932 6 0.204393e+01 0.310467 0.714876 7 0.131414e+01 0.118643 0.273185 8 0.116437e+01 0.066093 0.152184 9 0.104633e+01 0.019670 0.045292 10 0.952675e+00 -0.021055 -0.048482 11 0.876786e+00 -0.057107 -0.131493 12 0.852175e+00 -0.069471 -0.159964 13 0.805908e+00 -0.093714 -0.215785 14 0.733688e+00 -0.134489 -0.309672 15 0.715716e+00 -0.145259 -0.334472 16 0.668256e+00 -0.175057 -0.403084 17 0.654508e+00 -0.184085 -0.423872 18 0.615077e+00 -0.211071 -0.486008 19 0.597831e+00 -0.223421 -0.514446 20 0.447290e+00 -0.349411 -0.804548 21 0.388704e+00 -0.410381 -0.944937 22 0.366276e+00 -0.436191 -1.004368 23 0.339361e+00 -0.469338 -1.080690 24 0.328138e+00 -0.483944 -1.114322 25 0.306344e+00 -0.513790 -1.183045 26 0.280908e+00 -0.551436 -1.269728 27 0.248649e+00 -0.604413 -1.391713 0.773751e+06 5.888601 13.559005 1 0.502289e+01 0.700953 1.614005 2 0.427373e+01 0.630807 1.452488 3 0.348138e+01 0.541751 1.247429 4 0.316131e+01 0.499867 1.150987 5 0.282475e+01 0.450980 1.038420 6 0.260420e+01 0.415674 0.957126 7 0.190605e+01 0.280134 0.645032 8 0.176719e+01 0.247283 0.569390 9 0.165966e+01 0.220019 0.506613 10 0.157591e+01 0.197532 0.454835 11 0.150933e+01 0.178785 0.411668 12 0.148803e+01 0.172611 0.397452 13 0.144841e+01 0.160893 0.370469 14 0.138786e+01 0.142346 0.327764 15 0.137307e+01 0.137692 0.317048 16 0.133461e+01 0.125353 0.288635 17 0.132364e+01 0.121769 0.280384 18 0.129267e+01 0.111486 0.256707 19 0.127936e+01 0.106993 0.246360 20 0.117087e+01 0.068509 0.157748 21 0.113332e+01 0.054352 0.125149 22 0.111980e+01 0.049142 0.113155 23 0.110429e+01 0.043083 0.099202 24 0.109806e+01 0.040626 0.093544 25 0.108638e+01 0.035984 0.082855 26 0.107351e+01 0.030805 0.070930 27 0.105841e+01 0.024656 0.056772 0.100000e+01 0.000000 0.000000 0.556406e+08 7.745392 17.834424 0.786753e+06 5.895838 13.575669 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5202 -0.7383 1.7917 4.0183 -41.0254 -43.0225 -47.5009 11.2443 -1.8507 -6.4092 2.8242 0.8271 -3.6513 11.2443 -1.8507 -6.4092 -51.5103 -10.8585 32.9351 -7.8915 23.0338 -9.2563 -4.8052 -7.9675 -3.3977 -6.5843 -738.3141 -471.9974 -360.8910 46.5886 -27.3152 74.4055 -29.2359 -3.6463 -56.8305 -151.1027 -221.3263 -154.2456 2.1841 3.5521 28.6439 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3221951 1.888E-9 1.791E-5 0.1765729 0.1932478 -535.1289473 -535.1280031 -535.1880813 3.1681992,1.5263096,-4.6945088,-7.7691,0.7917428,-4.7304252 C01 [X(H14O7)] -1.2999559 0.3585973 -0.8251636 -0.7321788 -0.1039055 0.09038 -0.0923534 -0.6593612 -0.0452694 0.0816387 -0.0074955 -0.7320697 0.2665042 0.0726175 -0.049277 0.0538529 0.2550482 0.0561048 -0.0082471 0.0200072 0.2924411 0.4820013 0.0567846 -0.2511365 0.0501529 0.2629534 -0.002214 -0.2637381 -0.0044451 0.5474843 0.4286901 0.0049367 0.0896372 0.0078979 0.2926393 -0.0280467 0.1307333 -0.042549 0.3801599 -0.6845061 -0.1351436 -0.0574972 -0.0562027 -0.8941602 -0.0329943 -0.0438996 -0.0162189 -0.7710482 0.2932316 0.1920754 0.0622423 0.2100508 0.9151274 0.1568336 0.0576688 0.1475249 0.3042783 -0.9306429 -0.0349082 0.1615929 -0.0005829 -0.8395422 0.0061387 0.2317359 0.0369079 -0.5764222 0.2789871 0.0056565 -0.0123354 -0.0368982 0.2660722 -0.0661863 -0.0692093 -0.0781537 0.2581147 0.2089857 0.0352719 0.0423363 -0.0201823 0.2942719 0.0021366 0.0346295 -0.0159745 0.3100616 0.916845 -0.0564268 -0.2768454 -0.0659828 0.2805437 -0.0029557 -0.3127702 -0.0163269 0.3605092 -0.6701686 -0.085696 0.0483045 -0.0915224 -0.9005292 0.0540726 0.0423784 0.0847076 -0.7325547 0.4264618 0.0764932 -0.1420144 0.0847043 0.3191549 -0.0330224 -0.1777986 -0.0184058 0.4798318 -0.9384372 0.0878763 0.0319198 0.1040505 -0.6953154 0.0078608 0.0337129 0.0022883 -0.7493556 0.5488656 -0.0360195 0.2186769 -0.0843154 0.2993924 -0.0226102 0.2601232 -0.0051176 0.4494545 0.2384132 -0.0382456 -0.0058111 -0.0013237 0.546049 -0.0165281 -0.0189902 -0.040621 0.3209579 -0.5791047 -0.0891273 -0.0635458 -0.0001289 -0.9494465 0.0162904 -0.1212076 0.0543652 -0.7452469 0.2319265 0.0721327 -0.0220872 0.0585841 0.8984371 -0.0802203 -0.0055922 -0.1074008 0.3019205 0.1834048 0.0598747 -0.0172814 -0.0090204 0.287531 -0.0010663 0.0076325 -0.0030825 0.3275291 -0.7788601 0.087417 0.1107114 0.0757687 -0.5292151 0.0936413 0.086389 0.0620074 -0.7883216 0.4969743 -0.081595 0.1145756 -0.1240776 0.2808916 -0.0681796 0.1147941 -0.0413981 0.3962162 0.3126071 -0.0900688 -0.0725455 -0.0624714 0.2694576 0.0062144 -0.0599834 -0.0106192 0.3660597 64.2994281|-0.7381187|61.8913351|0.0046703|-0.7214095|57.6673024 -0.000005808 0.000006162 -0.000017332 0.000002684 -0.000003701 0.000003127 0.000005792 -0.000000818 0.000035086 0.000014765 0.000008631 0.000014320 -0.000013957 -0.000000503 -0.000032874 -0.000007054 0.000020841 -0.000000723 -0.000005572 -0.000021112 -0.000004493 0.000001637 0.000009255 0.000004668 0.000000980 -0.000008302 0.000005379 0.000013854 -0.000008677 -0.000005188 -0.000049320 -0.000016799 -0.000000038 0.000020613 0.000027265 -0.000000477 -0.000034067 0.000028474 0.000028059 0.000016133 -0.000007553 -0.000012970 0.000017762 -0.000016402 -0.000012554 0.000018818 0.000038769 0.000020226 -0.000009962 -0.000050970 0.000002161 -0.000008878 -0.000003868 -0.000018111 -0.000007798 -0.000014548 -0.000025316 0.000026299 -0.000000572 0.000013998 0.000003079 0.000014426 0.000003051 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:.0363,1.3292,-1.6138;-.1487,1.9073,-2.3599;-.6583,1.5003,-.9424;1.7835,1.2497,-.6687;-1.8028,1.303,.4447;-2.2617,.4333,.3039;-2.5598,-1.1839,-.0211;-3.311,-1.59,-.4611;-2.4538,1.9233,.7856;-1.745,-1.4477,-.5255;2.3903,1.0102,.0503;1.8613,1.1784,.855;-.2684,-1.5296,-1.3267;.4753,-1.7295,-.7234;-.0831,-.6334,-1.6535;1.8327,-1.5858,.492;2.2367,-.7097,.2706;2.5524,-2.2134,.6018;.4951,.6462,2.0732;-.3551,.8521,1.6495;.6238,-.3035,1.9443; Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.0363,1.3292,-1.6138;-.1487,1.9073,-2.3599;-.6583,1.5003,-.9424;1.7835,1.2497,-.6687;-1.8028,1.303,.4447;-2.2617,.4333,.3039;-2.5598,-1.1839,-.0211;-3.311,-1.59,-.4611;-2.4538,1.9233,.7856;-1.745,-1.4477,-.5255;2.3903,1.0102,.0503;1.8613,1.1784,.855;-.2684,-1.5296,-1.3267;.4753,-1.7295,-.7234;-.0831,-.6334,-1.6535;1.8327,-1.5858,.492;2.2367,-.7097,.2706;2.5524,-2.2134,.6018;.4951,.6462,2.0732;-.3551,.8521,1.6495;.6238,-.3035,1.9443; 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/ CONF58 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 35 393.9277216816 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) -0.0185565511 0.000000 0.961785 0.000000 0.981029 1.560291 0.000000 1.988046 2.650639 2.469746 0.000000 2.760504 3.311604 1.809134 3.755498 0.000000 3.124254 3.705837 2.294080 4.239762 0.993423 0.000000 3.948646 4.564945 3.416030 5.020501 2.640957 1.676182 0.000000 4.588521 5.082978 4.101013 5.836111 3.385922 2.404100 0.960613 0.000000 3.508690 3.899741 2.527681 4.530238 0.961650 1.577743 3.211958 3.825223 0.000000 3.473999 4.143611 3.169463 4.443717 2.917409 2.119656 0.993944 1.573747 3.685839 0.000000 2.900458 3.613932 3.243348 0.970875 4.221773 4.694446 5.414991 6.287025 4.983926 4.844934 0.000000 3.073918 3.861001 3.111716 1.527370 3.689167 4.225886 5.088619 6.012370 4.379502 4.669882 0.977554 0.000000 2.889264 3.590834 3.078915 3.516748 3.676445 3.238062 2.659862 3.163943 4.600092 1.682007 3.926218 4.077842 0.000000 3.215825 4.036628 3.429946 3.254276 3.968704 3.636464 3.162678 3.797883 4.919345 2.246809 3.431037 3.587272 0.978279 0.000000 1.966616 2.637910 2.321405 2.828434 3.333091 3.116937 3.016900 3.571565 4.255154 2.167346 3.423753 3.654599 0.971722 1.542225 0.000000 4.019780 4.925528 4.217324 3.064241 4.643724 4.568959 4.440533 5.231179 5.547391 3.722086 2.691652 2.788024 2.779442 1.827655 3.029913 0.000000 3.542617 4.411174 3.838777 2.219687 4.516566 4.641443 4.828692 5.664531 5.403613 4.127023 1.740737 2.011820 3.082041 2.265089 3.014866 0.989825 0.000000 4.877497 5.748734 5.146290 3.768104 5.599841 5.501727 5.251897 5.991446 6.496804 4.508282 3.274445 3.470736 3.484751 2.510897 3.811641 0.961268 1.571771 0.000000 3.777689 4.653673 3.339661 3.088966 2.892028 3.282598 4.131286 5.090101 3.461876 4.019413 2.795704 1.906193 4.108095 3.669517 3.982433 3.044824 2.849770 3.817749 0.000000 3.321144 4.151020 2.688849 3.178904 1.936673 2.370849 3.434609 4.376665 2.509592 3.457087 3.181111 2.377025 3.812860 3.603462 3.631851 3.474105 3.325411 4.353045 0.972001 0.000000 3.958705 4.900063 3.637373 3.253463 3.273898 3.399954 3.843564 4.787810 3.971500 3.608357 2.904031 2.216754 3.605407 3.028553 3.681402 2.283569 2.359643 3.028156 0.967059 1.542953 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:-.1179,-.911,1.8736;-.3769,-1.3196,2.7049;-.6876,-1.2998,1.176;1.745,-.873,1.1804;-1.615,-1.5404,-.3586;-2.1469,-.7123,-.4938;-2.5984,.8978,-.6098;-3.4337,1.3155,-.3853;-2.1629,-2.2845,-.6249;-1.8905,1.3505,-.0789;2.4382,-.7436,.5131;2.0521,-1.1433,-.2911;-.5639,1.7614,.87;.249,1.8927,.3418;-.3721,.9867,1.4243;1.7841,1.6135,-.6099;2.2065,.8563,-.1323;2.4689,2.269,-.7695;.8578,-1.0434,-1.7735;-.032,-1.2321,-1.4308;.9017,-.0813,-1.8604; 1.3862495 0.9837287 0.8923653 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= 4.33D-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 -535.322195102896 -535.322195103 1 5.336076689344e+02 -2.054153892440e+03 5.913148632721e+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 12:01:33 2023 -19.15213 -19.15127 -19.13087 -19.12991 -19.11591 -19.11377 -19.11039 -1.04722 -1.03530 -1.02380 -1.01921 -1.00524 -0.99993 -0.99416 -0.57601 -0.56243 -0.54833 -0.54177 -0.52786 -0.52420 -0.51776 -0.45036 -0.42746 -0.41744 -0.40330 -0.39393 -0.38780 -0.36664 -0.34978 -0.34360 -0.32937 -0.32785 -0.31687 -0.31453 -0.30076 -0.00955 0.02648 0.02892 0.04180 0.07307 0.08844 0.09121 0.10528 0.11151 0.12650 0.13170 0.14653 0.14750 0.15370 0.16072 0.16842 0.18531 0.18934 0.19360 0.19967 0.20938 0.22342 0.22778 0.23303 0.24180 0.24491 0.24958 0.25373 0.25739 0.26307 0.26599 0.26982 0.28144 0.28810 0.30071 0.31994 0.35402 0.39023 0.41953 0.42992 0.44134 0.46669 0.48825 0.50439 0.52483 0.52601 0.53172 0.55060 0.56346 0.57491 0.58865 0.59735 0.60602 0.62637 0.65772 0.66390 0.90749 0.91723 0.93367 0.94114 0.96412 0.97845 0.98228 0.99665 1.00138 1.01284 1.01863 1.02453 1.04319 1.05215 1.05861 1.06563 1.06938 1.07854 1.10642 1.11210 1.14514 1.20246 1.23837 1.24279 1.26235 1.26928 1.28699 1.29706 1.31097 1.34698 1.36567 1.36764 1.37276 1.38701 1.40828 1.41990 1.45021 1.48151 1.50453 1.51126 1.52445 1.55347 1.56799 1.57587 1.60206 1.61249 1.61933 1.66669 1.69046 1.71664 1.72966 1.76231 1.77161 1.80775 1.83289 1.85128 2.01080 2.01854 2.02186 2.03207 2.07900 2.16236 2.19295 2.24342 2.27438 2.28880 2.30046 2.30923 2.37637 2.41205 2.45995 2.46839 2.48630 2.50851 2.58684 2.63091 2.63715 2.65511 2.67827 2.68997 2.73665 2.77056 2.81152 2.82411 3.05485 3.06465 3.07520 3.09285 3.11413 3.11925 3.12779 3.13657 3.14514 3.15425 3.15677 3.17348 3.20543 3.21912 3.28606 3.30058 3.31965 3.33105 3.34137 3.36442 3.36748 3.66659 3.66846 3.68908 3.69777 3.72865 3.75156 3.77198 3.87428 3.89341 3.89874 3.90632 3.91978 3.93108 3.95195 4.95830 4.98254 4.99214 5.00113 5.00881 5.04022 5.06668 5.34839 5.36460 5.38878 5.39600 5.43618 5.44770 5.49357 5.62491 5.62944 5.63498 5.66724 5.67493 5.69332 5.71617 49.86204 49.88733 49.90033 49.90618 49.91744 49.93722 49.94715 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 -0.701407 0.304588 0.371093 0.345511 -0.735559 0.397331 -0.692456 0.282342 0.311714 0.401532 -0.621340 0.326839 -0.648492 0.380680 0.315193 -0.732790 0.372652 0.299625 -0.644538 0.364326 0.303157 0.00000 -3.5202 -0.7383 1.7917 4.0183 -41.0254 -43.0225 -47.5009 11.2443 -1.8507 -6.4093 2.8242 0.8271 -3.6513 11.2443 -1.8507 -6.4093 -51.5103 -10.8586 32.9351 -7.8915 23.0338 -9.2563 -4.8052 -7.9675 -3.3977 -6.5843 -738.3142 -471.9974 -360.8910 46.5887 -27.3152 74.4055 -29.2359 -3.6463 -56.8305 -151.1027 -221.3263 -154.2456 2.1841 3.5521 28.6439 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF58 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3221951 RMSD=2.223e-09 Dipole=-1.299956,0.3585978,-0.8251632 Quadrupole=3.1681996,1.5263097,-4.6945093,-7.7691012,0.7917405,-4.7304271 PG=C01 [X(H14O7)] 0 0.0362644206 1.3291971425 -1.6138385301 0 -0.1487113788 1.9073340573 -2.3598763235 0 -0.6582527578 1.500268261 -0.9424237717 0 1.783453931 1.2497221362 -0.6686720994 0 -1.802824833 1.3030446206 0.4446676357 0 -2.2616750559 0.4332574197 0.3039013552 0 -2.5597823038 -1.1838692551 -0.0210904176 0 -3.3109660568 -1.5899901054 -0.4610511654 0 -2.4537962816 1.9233191709 0.785645001 0 -1.7449877288 -1.4477248134 -0.5254848499 0 2.3902786477 1.010195313 0.0503471822 0 1.8613267165 1.178381714 0.8550426834 0 -0.268357233 -1.529583075 -1.3267386904 0 0.4752762932 -1.7295386732 -0.7233682739 0 -0.0831060613 -0.6333920799 -1.653492551 0 1.8326589765 -1.5857585086 0.4920176756 0 2.2367134105 -0.7097123814 0.2705740779 0 2.5524104191 -2.2134116323 0.6017675492 0 0.4950969642 0.6462485968 2.0731645331 0 -0.3551311369 0.8521243352 1.6494738457 0 0.6237912498 -0.3035078517 1.9443115516 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:.0363,1.3292,-1.6138;-.1487,1.9073,-2.3599;-.6583,1.5003,-.9424;1.7835,1.2497,-.6687;-1.8028,1.303,.4447;-2.2617,.4333,.3039;-2.5598,-1.1839,-.0211;-3.311,-1.59,-.4611;-2.4538,1.9233,.7856;-1.745,-1.4477,-.5255;2.3903,1.0102,.0503;1.8613,1.1784,.855;-.2684,-1.5296,-1.3267;.4753,-1.7295,-.7234;-.0831,-.6334,-1.6535;1.8327,-1.5858,.492;2.2367,-.7097,.2706;2.5524,-2.2134,.6018;.4951,.6462,2.0732;-.3551,.8521,1.6495;.6238,-.3035,1.9443; 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/ CONF58 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 35 393.9277216816 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) -0.0185565511 0.000000 0.961785 0.000000 0.981029 1.560291 0.000000 1.988046 2.650639 2.469746 0.000000 2.760504 3.311604 1.809134 3.755498 0.000000 3.124254 3.705837 2.294080 4.239762 0.993423 0.000000 3.948646 4.564945 3.416030 5.020501 2.640957 1.676182 0.000000 4.588521 5.082978 4.101013 5.836111 3.385922 2.404100 0.960613 0.000000 3.508690 3.899741 2.527681 4.530238 0.961650 1.577743 3.211958 3.825223 0.000000 3.473999 4.143611 3.169463 4.443717 2.917409 2.119656 0.993944 1.573747 3.685839 0.000000 2.900458 3.613932 3.243348 0.970875 4.221773 4.694446 5.414991 6.287025 4.983926 4.844934 0.000000 3.073918 3.861001 3.111716 1.527370 3.689167 4.225886 5.088619 6.012370 4.379502 4.669882 0.977554 0.000000 2.889264 3.590834 3.078915 3.516748 3.676445 3.238062 2.659862 3.163943 4.600092 1.682007 3.926218 4.077842 0.000000 3.215825 4.036628 3.429946 3.254276 3.968704 3.636464 3.162678 3.797883 4.919345 2.246809 3.431037 3.587272 0.978279 0.000000 1.966616 2.637910 2.321405 2.828434 3.333091 3.116937 3.016900 3.571565 4.255154 2.167346 3.423753 3.654599 0.971722 1.542225 0.000000 4.019780 4.925528 4.217324 3.064241 4.643724 4.568959 4.440533 5.231179 5.547391 3.722086 2.691652 2.788024 2.779442 1.827655 3.029913 0.000000 3.542617 4.411174 3.838777 2.219687 4.516566 4.641443 4.828692 5.664531 5.403613 4.127023 1.740737 2.011820 3.082041 2.265089 3.014866 0.989825 0.000000 4.877497 5.748734 5.146290 3.768104 5.599841 5.501727 5.251897 5.991446 6.496804 4.508282 3.274445 3.470736 3.484751 2.510897 3.811641 0.961268 1.571771 0.000000 3.777689 4.653673 3.339661 3.088966 2.892028 3.282598 4.131286 5.090101 3.461876 4.019413 2.795704 1.906193 4.108095 3.669517 3.982433 3.044824 2.849770 3.817749 0.000000 3.321144 4.151020 2.688849 3.178904 1.936673 2.370849 3.434609 4.376665 2.509592 3.457087 3.181111 2.377025 3.812860 3.603462 3.631851 3.474105 3.325411 4.353045 0.972001 0.000000 3.958705 4.900063 3.637373 3.253463 3.273898 3.399954 3.843564 4.787810 3.971500 3.608357 2.904031 2.216754 3.605407 3.028553 3.681402 2.283569 2.359643 3.028156 0.967059 1.542953 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:-.1179,-.911,1.8736;-.3769,-1.3196,2.7049;-.6876,-1.2998,1.176;1.745,-.873,1.1804;-1.615,-1.5404,-.3586;-2.1469,-.7123,-.4938;-2.5984,.8978,-.6098;-3.4337,1.3155,-.3853;-2.1629,-2.2845,-.6249;-1.8905,1.3505,-.0789;2.4382,-.7436,.5131;2.0521,-1.1433,-.2911;-.5639,1.7614,.87;.249,1.8927,.3418;-.3721,.9867,1.4243;1.7841,1.6135,-.6099;2.2065,.8563,-.1323;2.4689,2.269,-.7695;.8578,-1.0434,-1.7735;-.032,-1.2321,-1.4308;.9017,-.0813,-1.8604; 1.3862495 0.9837287 0.8923653 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= 4.33D-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 -535.322195102895 -535.322195103 1 5.336076689344e+02 -2.054153892440e+03 5.913148632721e+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 7.1415 173.61 0.0296 0.000 35 36 0.69662 -535.059750224 2 Singlet-A 7.4727 165.92 0.0278 0.000 33 36 0.12981 34 36 0.68406 3 Singlet-A 7.5563 164.08 0.0263 0.000 33 36 0.67339 34 36 -0.12822 4 Singlet-A 7.7680 159.61 0.0260 0.000 31 36 0.66077 31 37 -0.11475 32 36 -0.10492 5 Singlet-A 7.8688 157.56 0.0348 0.000 32 36 0.64550 32 37 0.16666 32 38 0.15566 6 Singlet-A 8.0059 154.87 0.0408 0.000 30 36 0.65887 30 38 -0.14755 7 Singlet-A 8.1282 152.54 0.0369 0.000 30 36 0.10033 35 37 0.51321 35 38 0.44669 8 Singlet-A 8.1952 151.29 0.0736 0.000 29 36 0.65040 29 37 -0.10478 30 37 -0.10412 35 38 0.12209 9 Singlet-A 8.2593 150.11 0.0003 0.000 33 36 -0.10544 35 37 -0.45735 35 38 0.49962 10 Singlet-A 8.4487 146.75 0.0252 0.000 32 36 -0.18822 32 37 0.25644 32 38 0.25344 33 37 0.27735 33 38 0.28726 34 37 0.24604 34 38 0.24124 11 Singlet-A 8.4886 146.06 0.0204 0.000 33 37 -0.19461 33 38 -0.25938 34 37 0.56924 34 38 0.15130 12 Singlet-A 8.5380 145.22 0.0237 0.000 31 39 -0.11699 33 37 -0.20410 34 37 -0.21222 34 38 0.58431 34 39 0.13002 13 Singlet-A 8.6207 143.82 0.0184 0.000 32 36 0.13007 32 37 -0.34527 32 38 -0.33547 33 37 0.35570 33 38 0.21173 34 37 0.10986 34 38 0.15375 14 Singlet-A 8.6644 143.10 0.0017 0.000 31 37 0.14775 31 38 -0.14881 31 39 -0.20409 33 37 -0.32846 33 38 0.40337 34 37 0.15270 34 38 -0.13567 34 39 0.13845 35 39 -0.20515 15 Singlet-A 8.6869 142.72 0.0101 0.000 31 36 0.10577 31 37 0.20717 31 38 -0.19452 31 39 -0.28617 32 38 0.10675 33 38 -0.11006 33 39 0.12868 34 38 -0.12505 35 39 0.46331 16 Singlet-A 8.7287 142.04 0.0028 0.000 31 37 -0.15187 31 38 0.14593 31 39 0.20386 33 37 -0.27748 33 38 0.30227 34 39 -0.10051 35 39 0.44513 17 Singlet-A 8.8503 140.09 0.0171 0.000 28 36 0.47974 30 37 -0.10699 31 37 0.29606 33 39 -0.10858 34 37 -0.10164 34 39 -0.30561 18 Singlet-A 8.8731 139.73 0.0204 0.000 28 36 0.45252 31 37 -0.20713 34 39 0.46155 19 Singlet-A 8.9731 138.17 0.0037 0.000 28 36 -0.11567 29 36 -0.11288 29 37 -0.14430 31 37 0.41075 31 38 0.13012 31 39 0.35338 34 39 0.31081 20 Singlet-A 9.0407 137.14 0.0037 0.000 29 36 -0.10726 29 38 -0.11437 30 36 0.14462 30 37 -0.31199 30 38 0.40660 32 37 0.27348 32 38 -0.24882 PT1469.900S Mon Apr 24 12:04:37 2023 -19.15213 -19.15127 -19.13087 -19.12991 -19.11591 -19.11377 -19.11039 -1.04722 -1.03530 -1.02380 -1.01921 -1.00524 -0.99993 -0.99416 -0.57601 -0.56243 -0.54833 -0.54177 -0.52786 -0.52420 -0.51776 -0.45036 -0.42746 -0.41744 -0.40330 -0.39393 -0.38780 -0.36664 -0.34978 -0.34360 -0.32937 -0.32785 -0.31687 -0.31453 -0.30076 -0.00955 0.02648 0.02892 0.04180 0.07307 0.08844 0.09121 0.10528 0.11151 0.12650 0.13170 0.14653 0.14750 0.15370 0.16072 0.16842 0.18531 0.18934 0.19360 0.19967 0.20938 0.22342 0.22778 0.23303 0.24180 0.24491 0.24958 0.25373 0.25739 0.26307 0.26599 0.26982 0.28144 0.28810 0.30071 0.31994 0.35402 0.39023 0.41953 0.42992 0.44134 0.46669 0.48825 0.50439 0.52483 0.52601 0.53172 0.55060 0.56346 0.57491 0.58865 0.59735 0.60602 0.62637 0.65772 0.66390 0.90749 0.91723 0.93367 0.94114 0.96412 0.97845 0.98228 0.99665 1.00138 1.01284 1.01863 1.02453 1.04319 1.05215 1.05861 1.06563 1.06938 1.07854 1.10642 1.11210 1.14514 1.20246 1.23837 1.24279 1.26235 1.26928 1.28699 1.29706 1.31097 1.34698 1.36567 1.36764 1.37276 1.38701 1.40828 1.41990 1.45021 1.48151 1.50453 1.51126 1.52445 1.55347 1.56799 1.57587 1.60206 1.61249 1.61933 1.66669 1.69046 1.71664 1.72966 1.76231 1.77161 1.80775 1.83289 1.85128 2.01080 2.01854 2.02186 2.03207 2.07900 2.16236 2.19295 2.24342 2.27438 2.28880 2.30046 2.30923 2.37637 2.41205 2.45995 2.46839 2.48630 2.50851 2.58684 2.63091 2.63715 2.65511 2.67827 2.68997 2.73665 2.77056 2.81152 2.82411 3.05485 3.06465 3.07520 3.09285 3.11413 3.11925 3.12779 3.13657 3.14514 3.15425 3.15677 3.17348 3.20543 3.21912 3.28606 3.30058 3.31965 3.33105 3.34137 3.36442 3.36748 3.66659 3.66846 3.68908 3.69777 3.72865 3.75156 3.77198 3.87428 3.89341 3.89874 3.90632 3.91978 3.93108 3.95195 4.95830 4.98254 4.99214 5.00113 5.00881 5.04022 5.06668 5.34839 5.36460 5.38878 5.39600 5.43618 5.44770 5.49357 5.62491 5.62944 5.63498 5.66724 5.67493 5.69332 5.71617 49.86204 49.88733 49.90033 49.90618 49.91744 49.93722 49.94715 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 -0.701407 0.304588 0.371093 0.345511 -0.735559 0.397331 -0.692456 0.282342 0.311714 0.401532 -0.621340 0.326839 -0.648492 0.380680 0.315193 -0.732790 0.372652 0.299625 -0.644538 0.364326 0.303157 0.00000 -3.5202 -0.7383 1.7917 4.0183 -41.0254 -43.0225 -47.5009 11.2443 -1.8507 -6.4093 2.8242 0.8271 -3.6513 11.2443 -1.8507 -6.4093 -51.5103 -10.8586 32.9351 -7.8915 23.0338 -9.2563 -4.8052 -7.9675 -3.3977 -6.5843 -738.3142 -471.9974 -360.8910 46.5887 -27.3152 74.4055 -29.2359 -3.6463 -56.8305 -151.1027 -221.3263 -154.2456 2.1841 3.5521 28.6439 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF58 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3221951 RMSD=2.223e-09 PG=C01 [X(H14O7)] 0 0.0362644206 1.3291971425 -1.6138385301 0 -0.1487113788 1.9073340573 -2.3598763235 0 -0.6582527578 1.500268261 -0.9424237717 0 1.783453931 1.2497221362 -0.6686720994 0 -1.802824833 1.3030446206 0.4446676357 0 -2.2616750559 0.4332574197 0.3039013552 0 -2.5597823038 -1.1838692551 -0.0210904176 0 -3.3109660568 -1.5899901054 -0.4610511654 0 -2.4537962816 1.9233191709 0.785645001 0 -1.7449877288 -1.4477248134 -0.5254848499 0 2.3902786477 1.010195313 0.0503471822 0 1.8613267165 1.178381714 0.8550426834 0 -0.268357233 -1.529583075 -1.3267386904 0 0.4752762932 -1.7295386732 -0.7233682739 0 -0.0831060613 -0.6333920799 -1.653492551 0 1.8326589765 -1.5857585086 0.4920176756 0 2.2367134105 -0.7097123814 0.2705740779 0 2.5524104191 -2.2134116323 0.6017675492 0 0.4950969642 0.6462485968 2.0731645331 0 -0.3551311369 0.8521243352 1.6494738457 0 0.6237912498 -0.3035078517 1.9443115516 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:.0363,1.3292,-1.6138;-.1487,1.9073,-2.3599;-.6583,1.5003,-.9424;1.7835,1.2497,-.6687;-1.8028,1.303,.4447;-2.2617,.4333,.3039;-2.5598,-1.1839,-.0211;-3.311,-1.59,-.4611;-2.4538,1.9233,.7856;-1.745,-1.4477,-.5255;2.3903,1.0102,.0503;1.8613,1.1784,.855;-.2684,-1.5296,-1.3267;.4753,-1.7295,-.7234;-.0831,-.6334,-1.6535;1.8327,-1.5858,.492;2.2367,-.7097,.2706;2.5524,-2.2134,.6018;.4951,.6462,2.0732;-.3551,.8521,1.6495;.6238,-.3035,1.9443; 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/ CONF58 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 35 393.9277216816 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) -0.0185565511 0.000000 0.961785 0.000000 0.981029 1.560291 0.000000 1.988046 2.650639 2.469746 0.000000 2.760504 3.311604 1.809134 3.755498 0.000000 3.124254 3.705837 2.294080 4.239762 0.993423 0.000000 3.948646 4.564945 3.416030 5.020501 2.640957 1.676182 0.000000 4.588521 5.082978 4.101013 5.836111 3.385922 2.404100 0.960613 0.000000 3.508690 3.899741 2.527681 4.530238 0.961650 1.577743 3.211958 3.825223 0.000000 3.473999 4.143611 3.169463 4.443717 2.917409 2.119656 0.993944 1.573747 3.685839 0.000000 2.900458 3.613932 3.243348 0.970875 4.221773 4.694446 5.414991 6.287025 4.983926 4.844934 0.000000 3.073918 3.861001 3.111716 1.527370 3.689167 4.225886 5.088619 6.012370 4.379502 4.669882 0.977554 0.000000 2.889264 3.590834 3.078915 3.516748 3.676445 3.238062 2.659862 3.163943 4.600092 1.682007 3.926218 4.077842 0.000000 3.215825 4.036628 3.429946 3.254276 3.968704 3.636464 3.162678 3.797883 4.919345 2.246809 3.431037 3.587272 0.978279 0.000000 1.966616 2.637910 2.321405 2.828434 3.333091 3.116937 3.016900 3.571565 4.255154 2.167346 3.423753 3.654599 0.971722 1.542225 0.000000 4.019780 4.925528 4.217324 3.064241 4.643724 4.568959 4.440533 5.231179 5.547391 3.722086 2.691652 2.788024 2.779442 1.827655 3.029913 0.000000 3.542617 4.411174 3.838777 2.219687 4.516566 4.641443 4.828692 5.664531 5.403613 4.127023 1.740737 2.011820 3.082041 2.265089 3.014866 0.989825 0.000000 4.877497 5.748734 5.146290 3.768104 5.599841 5.501727 5.251897 5.991446 6.496804 4.508282 3.274445 3.470736 3.484751 2.510897 3.811641 0.961268 1.571771 0.000000 3.777689 4.653673 3.339661 3.088966 2.892028 3.282598 4.131286 5.090101 3.461876 4.019413 2.795704 1.906193 4.108095 3.669517 3.982433 3.044824 2.849770 3.817749 0.000000 3.321144 4.151020 2.688849 3.178904 1.936673 2.370849 3.434609 4.376665 2.509592 3.457087 3.181111 2.377025 3.812860 3.603462 3.631851 3.474105 3.325411 4.353045 0.972001 0.000000 3.958705 4.900063 3.637373 3.253463 3.273898 3.399954 3.843564 4.787810 3.971500 3.608357 2.904031 2.216754 3.605407 3.028553 3.681402 2.283569 2.359643 3.028156 0.967059 1.542953 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:-.1179,-.911,1.8736;-.3769,-1.3196,2.7049;-.6876,-1.2998,1.176;1.745,-.873,1.1804;-1.615,-1.5404,-.3586;-2.1469,-.7123,-.4938;-2.5984,.8978,-.6098;-3.4337,1.3155,-.3853;-2.1629,-2.2845,-.6249;-1.8905,1.3505,-.0789;2.4382,-.7436,.5131;2.0521,-1.1433,-.2911;-.5639,1.7614,.87;.249,1.8927,.3418;-.3721,.9867,1.4243;1.7841,1.6135,-.6099;2.2065,.8563,-.1323;2.4689,2.269,-.7695;.8578,-1.0434,-1.7735;-.032,-1.2321,-1.4308;.9017,-.0813,-1.8604; 1.3862495 0.9837287 0.8923653 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= 2.73D-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 -535.327814947496 -535.344231775543 -0.016416828046 -535.344346875021 -0.000115099478 -535.344416148610 -0.000069273589 -535.344430013144 -0.000013864533 -535.344430255402 -0.000000242258 -535.344430288452 -0.000000033050 -535.344430293953 -0.000000005501 -535.344430293984 -0.000000000031 -535.344430294 9 5.335448000304e+02 -2.054240571088e+03 5.914421756329e+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. PT506.600S Mon Apr 24 12:05:41 2023 -19.14987 -19.14902 -19.12959 -19.12834 -19.11508 -19.11360 -19.11015 -1.04414 -1.03217 -1.02127 -1.01671 -1.00309 -0.99770 -0.99209 -0.57281 -0.55927 -0.54558 -0.53906 -0.52588 -0.52219 -0.51598 -0.44885 -0.42632 -0.41651 -0.40257 -0.39390 -0.38790 -0.36673 -0.34839 -0.34210 -0.32856 -0.32712 -0.31665 -0.31420 -0.30112 -0.00953 0.02594 0.02819 0.04114 0.07207 0.08766 0.09044 0.10557 0.11225 0.12643 0.13106 0.14514 0.14695 0.15254 0.15915 0.16703 0.18345 0.18660 0.19257 0.19749 0.20659 0.21989 0.22283 0.23015 0.23930 0.24198 0.24768 0.25099 0.25351 0.25953 0.26180 0.26591 0.27689 0.28590 0.29752 0.31260 0.34501 0.37328 0.40694 0.41035 0.42006 0.44088 0.45027 0.46981 0.49387 0.49707 0.50401 0.51271 0.52342 0.53723 0.54353 0.54602 0.55530 0.56696 0.58560 0.59409 0.59748 0.62619 0.62921 0.65683 0.66201 0.66861 0.68069 0.69542 0.72393 0.75004 0.75415 0.76440 0.78546 0.79729 0.81590 0.82262 0.82708 0.84211 0.84843 0.85949 0.86358 0.88330 0.88878 0.89867 0.90881 0.91299 0.91931 0.92818 0.93695 0.94283 0.95263 0.95668 0.98355 0.98689 0.99301 1.01304 1.01749 1.02786 1.04352 1.05168 1.05646 1.06095 1.07188 1.08044 1.08856 1.10304 1.11277 1.12637 1.13761 1.14009 1.16701 1.17709 1.18720 1.20070 1.20569 1.21091 1.22202 1.23728 1.24136 1.25969 1.28584 1.29942 1.31716 1.32935 1.33432 1.33580 1.37218 1.37711 1.39490 1.41340 1.42581 1.44159 1.46895 1.48046 1.48350 1.49458 1.51800 1.52066 1.54755 1.56881 1.58146 1.61627 1.63004 1.65244 1.66764 1.69357 1.70412 1.72070 1.75693 1.78073 1.81336 1.85390 1.91948 1.94661 1.95895 1.97503 2.01072 2.06174 2.09215 2.09806 2.15513 2.18381 2.23093 2.25924 2.29776 2.65247 2.68935 2.69857 2.71999 2.73895 2.74397 2.75340 2.78759 2.80606 2.84440 2.89156 2.95068 2.95514 3.01477 3.08706 3.09967 3.12389 3.15137 3.15898 3.17880 3.19725 3.21478 3.24149 3.25680 3.28197 3.30813 3.34085 3.34895 3.35989 3.37224 3.37876 3.38367 3.40012 3.41298 3.42065 3.43423 3.43887 3.45548 3.46136 3.47058 3.48592 3.48943 3.50038 3.51106 3.51479 3.53084 3.58487 3.59669 3.60106 3.77912 3.78724 3.80030 3.82479 3.86233 3.90536 3.94522 3.98611 4.01162 4.02094 4.03413 4.08734 4.10995 4.12029 4.13455 4.17896 4.18215 4.20166 4.21876 4.24501 4.26989 4.32080 4.32541 4.34284 4.36892 4.38276 4.40395 4.42493 4.61986 4.62851 4.63619 4.64711 4.68247 4.70107 4.74372 4.79337 4.82113 4.83724 4.85478 4.86455 4.87656 4.90004 5.02475 5.04321 5.08473 5.09075 5.09942 5.10934 5.11991 5.14207 5.16591 5.18063 5.19818 5.20753 5.22149 5.23363 5.24709 5.25684 5.26289 5.27124 5.28728 5.29531 5.31295 5.33142 5.33538 5.35834 5.36526 5.37554 5.38875 5.39562 5.41832 5.43904 5.45520 5.46442 5.47843 5.48411 5.51357 5.52509 5.54674 5.56177 5.58873 5.59122 5.60022 5.61713 5.62744 5.63119 5.66388 5.68345 5.69762 5.73584 5.74941 5.77571 5.78565 5.79029 5.79503 5.82071 5.82936 5.86816 6.90277 6.94054 6.96228 6.97798 6.99080 6.99814 7.01542 7.02650 7.03785 7.04972 7.06903 7.07874 7.09851 7.14406 14.34099 14.34628 14.35341 14.35770 14.37071 14.38090 14.38865 14.39256 14.40125 14.40353 14.41158 14.42203 14.42988 14.43774 14.45386 14.46325 14.46783 14.47408 14.48126 14.48252 14.50156 14.65737 14.66073 14.66774 14.67254 14.69237 14.70342 14.71651 15.02723 15.04761 15.05216 15.05440 15.08780 15.09629 15.10816 49.98471 50.00136 50.01647 50.02664 50.05556 50.06082 50.06976 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 -0.645146 0.264232 0.380982 0.323646 -0.686936 0.436541 -0.713286 0.231862 0.257866 0.471722 -0.651886 0.321600 -0.692615 0.394185 0.308869 -0.687666 0.412573 0.258057 -0.603934 0.352476 0.266856 -0.00000 -3.3126 -0.7152 1.6592 3.7733 -40.7657 -42.6574 -46.9725 10.6295 -1.7366 -6.0628 2.6995 0.8078 -3.5073 10.6295 -1.7366 -6.0628 -48.7454 -10.2194 32.0066 -7.7018 21.9090 -9.2470 -4.2839 -7.9355 -3.8830 -6.3500 -733.0543 -469.0780 -357.9824 42.4416 -24.1569 72.6174 -26.6771 -4.2229 -54.7228 -152.0258 -219.0289 -152.4872 2.2067 2.2194 26.6120 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF58 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3444303 RMSD=5.931e-09 Dipole=-1.2255135,0.342689,-0.7645206 Quadrupole=3.0183582,1.4603152,-4.4786734,-7.3434141,0.7481827,-4.4606174 PG=C01 [X(H14O7)] 0 0.0362644206 1.3291971425 -1.6138385301 0 -0.1487113788 1.9073340573 -2.3598763235 0 -0.6582527578 1.500268261 -0.9424237717 0 1.783453931 1.2497221362 -0.6686720994 0 -1.802824833 1.3030446206 0.4446676357 0 -2.2616750559 0.4332574197 0.3039013552 0 -2.5597823038 -1.1838692551 -0.0210904176 0 -3.3109660568 -1.5899901054 -0.4610511654 0 -2.4537962816 1.9233191709 0.785645001 0 -1.7449877288 -1.4477248134 -0.5254848499 0 2.3902786477 1.010195313 0.0503471822 0 1.8613267165 1.178381714 0.8550426834 0 -0.268357233 -1.529583075 -1.3267386904 0 0.4752762932 -1.7295386732 -0.7233682739 0 -0.0831060613 -0.6333920799 -1.653492551 0 1.8326589765 -1.5857585086 0.4920176756 0 2.2367134105 -0.7097123814 0.2705740779 0 2.5524104191 -2.2134116323 0.6017675492 0 0.4950969642 0.6462485968 2.0731645331 0 -0.3551311369 0.8521243352 1.6494738457 0 0.6237912498 -0.3035078517 1.9443115516