Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 7H2O-solo/ CONF42 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:-.9179,2.7294,-.6502;-.0163,2.3796,-.7618;-.8168,3.5772,-.2155;.0223,-2.553,.7084;1.5136,1.4023,-.5608;2.4242,1.6697,-.6917;-1.7218,-1.4779,-.5632;-1.8178,-.678,.0083;1.4593,.9731,.3244;-2.5964,-1.6748,-.8995;.9506,-2.2948,.6934;1.0835,-2.0443,-.251;.7933,-1.247,-1.8;-.1677,-1.277,-1.6516;1.0403,-.3281,-1.6343;1.0707,.0857,1.7246;1.038,-.8646,1.4044;1.6018,.0922,2.5225;-1.7857,.684,1.0085;-1.6116,1.4513,.4293;-.9718,.5718,1.5153; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071351/Gau-36203.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071351/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF42/ #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/ CONF42 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 2 4 5 5 7 7 7 8 9 11 11 12 13 13 16 16 19 19 2 3 20 5 11 6 9 8 10 14 19 16 12 17 13 14 15 17 18 20 21 0.9735 0.9581 1.8111 1.8265 0.9637 0.958 0.9852 0.9877 0.9575 1.908 1.6901 1.7027 0.9861 1.5996 1.7661 0.9729 0.9659 1.0033 0.9585 0.9771 0.9653 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 3 1 2 2 6 8 8 10 4 4 12 11 12 12 14 7 9 9 17 8 8 20 1 1 1 2 5 5 5 7 7 7 11 11 11 12 13 13 13 14 16 16 16 19 19 19 3 20 20 5 6 9 9 10 14 14 12 17 17 13 14 15 15 13 17 18 18 20 21 21 105.8053 99.7551 113.2278 162.8291 129.1848 106.6024 107.2602 106.3192 108.8996 124.4215 102.282 106.5729 101.021 158.84 90.8386 103.7103 104.8194 153.4899 103.8075 123.6784 106.866 106.5857 103.478 104.6107 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A25 A26 A27 A28 A29 A30 A31 A32 7 5 11 1 7 5 11 1 8 9 17 20 8 9 17 20 19 16 16 19 19 16 16 19 5 7 8 9 5 7 8 9 -1 -1 -1 -1 -2 -2 -2 -2 174.3682 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 168.1816 175.4844 167.4601 183.8278 181.533 186.571 181.4821 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 3 20 2 2 3 3 1 1 2 2 6 6 10 10 14 14 8 10 4 17 4 4 12 12 11 11 12 15 1 1 1 1 1 1 2 2 5 5 5 5 7 7 7 7 7 7 11 11 11 11 11 11 12 12 13 13 2 2 19 19 19 19 5 5 16 16 16 16 19 19 19 19 14 14 12 12 16 16 16 16 13 13 14 14 5 5 8 21 8 21 6 9 17 18 17 18 20 21 20 21 13 13 13 13 9 18 9 18 14 15 7 7 105.3 -12.382 -67.9115 38.2054 -177.9853 -71.8684 -147.0272 -17.0492 114.7836 -122.8895 -100.9587 21.3681 -91.0782 159.8696 45.9634 -63.0888 71.9841 -161.5278 50.9767 -58.8881 -110.1734 118.0178 -4.7283 -136.5372 -33.6114 71.867 16.8469 -87.5754 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 245 A 238 A 364 245 394.3901044161 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= 3.43D-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 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00222 0.00316 0.00472 0.00579 0.00647 0.00811 0.01187 0.01552 0.02044 0.02133 0.02277 0.02603 0.02685 0.03324 0.03631 0.03672 0.04236 0.04825 0.05284 0.05584 0.05921 0.06475 0.06607 0.06905 0.07467 0.08307 0.08375 0.09421 0.09775 0.10746 0.11484 0.11851 0.12504 0.13497 0.13662 0.15338 0.16988 0.18370 0.19194 0.21570 0.45554 0.47560 0.49026 0.49681 0.49873 0.51469 0.52162 0.54183 0.54624 0.54776 0.55836 0.55933 0.56013 0.56246 0.59469 0.91120 -1.13182158e-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 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 1.84414 1.81593 3.46823 3.47844 1.83766 1.81750 1.86145 1.87439 1.81638 3.81332 3.21664 3.33303 1.85280 3.09576 3.55960 1.83620 1.83243 1.89705 1.81741 1.84641 1.83578 1.86499 1.78321 2.20359 2.77779 2.24269 1.88430 1.86842 1.86685 1.81173 2.25312 1.76294 1.84902 1.77253 2.61153 1.56968 1.83941 1.83880 2.59384 1.83646 2.20364 1.87428 1.93311 1.84357 1.82798 2.96357 2.87078 2.99627 2.87323 3.26528 3.17900 3.28021 3.23992 2.53412 0.19142 -1.37426 0.52242 2.83517 -1.55133 -2.94318 -0.66253 1.98909 -2.07525 -1.75467 0.46419 -1.70215 2.64775 0.74805 -1.18523 1.44149 -2.64388 0.72912 -1.17309 -1.77380 2.11165 0.03450 -2.36323 -0.55165 1.29705 0.24408 -1.60522 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00003 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00004 0.00001 -0.00001 0.00000 -0.00000 0.00002 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00004 0.00000 -0.00004 0.00003 -0.00000 -0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00002 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00002 0.00002 0.00000 -0.00002 -0.00000 -0.00005 0.00000 -0.00032 0.00074 0.00002 0.00000 0.00001 -0.00002 -0.00000 0.00005 0.00016 -0.00007 0.00002 0.00016 -0.00037 0.00001 0.00001 -0.00005 -0.00001 0.00003 0.00000 0.00005 0.00045 -0.00057 -0.00047 0.00029 0.00012 -0.00006 0.00015 0.00060 -0.00062 -0.00004 -0.00019 -0.00007 0.00039 -0.00003 -0.00035 -0.00014 0.00018 -0.00014 0.00017 0.00009 -0.00056 -0.00001 -0.00004 -0.00059 0.00007 0.00006 0.00028 -0.00007 0.00002 0.00028 0.00036 0.00074 0.00111 -0.00077 -0.00089 -0.00114 -0.00125 -0.00066 -0.00027 -0.00047 -0.00033 -0.00004 0.00010 0.00009 0.00044 -0.00017 0.00018 0.00102 0.00141 -0.00098 -0.00076 -0.00005 -0.00016 -0.00017 -0.00027 0.00133 0.00115 -0.00115 -0.00076 0.00004 0.00000 -0.00003 -0.00049 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00017 0.00011 0.00006 -0.00003 -0.00022 0.00042 0.00001 -0.00000 0.00006 0.00002 -0.00000 -0.00000 -0.00001 0.00000 0.00024 -0.00001 -0.00009 -0.00007 -0.00002 -0.00006 -0.00022 0.00014 -0.00003 0.00000 -0.00009 -0.00010 0.00010 0.00003 -0.00000 -0.00007 0.00019 0.00021 -0.00015 0.00039 -0.00003 0.00002 -0.00007 -0.00004 -0.00003 -0.00007 0.00004 -0.00003 -0.00012 -0.00011 0.00030 0.00001 0.00012 0.00019 0.00003 0.00009 -0.00005 -0.00027 0.00034 0.00054 0.00016 0.00035 -0.00013 -0.00027 -0.00017 -0.00031 0.00051 0.00028 0.00006 0.00010 -0.00004 -0.00042 -0.00010 -0.00048 0.00006 0.00009 -0.00034 -0.00039 -0.00001 0.00000 -0.00035 0.00025 0.00000 0.00001 -0.00000 -0.00004 0.00000 -0.00012 0.00027 -0.00001 -0.00001 -0.00006 0.00004 0.00002 0.00001 0.00002 0.00000 0.00002 -0.00000 0.00004 0.00045 -0.00033 -0.00048 0.00020 0.00005 -0.00007 0.00008 0.00038 -0.00048 -0.00007 -0.00018 -0.00016 0.00029 0.00008 -0.00032 -0.00014 0.00010 0.00005 0.00038 -0.00005 -0.00016 -0.00003 -0.00002 -0.00066 0.00003 0.00003 0.00021 -0.00003 -0.00001 0.00016 0.00025 0.00104 0.00112 -0.00065 -0.00070 -0.00111 -0.00116 -0.00071 -0.00054 -0.00014 0.00021 0.00011 0.00046 -0.00004 0.00018 -0.00034 -0.00012 0.00153 0.00168 -0.00092 -0.00066 -0.00010 -0.00058 -0.00027 -0.00075 0.00139 0.00124 -0.00148 -0.00116 1.84412 1.81594 3.46788 3.47869 1.83767 1.81750 1.86144 1.87435 1.81638 3.81320 3.21690 3.33302 1.85279 3.09571 3.55965 1.83622 1.83244 1.89706 1.81742 1.84643 1.83578 1.86503 1.78366 2.20327 2.77731 2.24289 1.88436 1.86834 1.86693 1.81212 2.25264 1.76287 1.84884 1.77237 2.61183 1.56976 1.83909 1.83865 2.59395 1.83651 2.20402 1.87423 1.93295 1.84354 1.82796 2.96290 2.87081 2.99630 2.87343 3.26525 3.17900 3.28037 3.24017 2.53516 0.19254 -1.37491 0.52172 2.83406 -1.55250 -2.94389 -0.66307 1.98895 -2.07504 -1.75455 0.46465 -1.70219 2.64792 0.74771 -1.18536 1.44302 -2.64219 0.72820 -1.17375 -1.77389 2.11108 0.03424 -2.36398 -0.55026 1.29830 0.24260 -1.60637 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000013 0.001208 0.000413 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.656366e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 2 4 5 5 7 7 7 8 9 11 11 12 13 13 16 16 19 19 2 3 20 5 11 6 9 8 10 14 19 16 12 17 13 14 15 17 18 20 21 0.9759 0.961 1.8353 1.8407 0.9724 0.9618 0.985 0.9919 0.9612 2.0179 1.7022 1.7638 0.9805 1.6382 1.8837 0.9717 0.9697 1.0039 0.9617 0.9771 0.9715 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 3 1 2 2 6 8 8 10 4 4 12 11 12 12 14 7 9 9 17 8 8 20 1 1 1 2 5 5 5 7 7 7 11 11 11 12 13 13 13 14 16 16 16 19 19 19 3 20 20 5 6 9 9 10 14 14 12 17 17 13 14 15 15 13 17 18 18 20 21 21 106.856 102.1702 126.2566 159.1558 128.4965 107.9625 107.0523 106.9626 103.8047 129.0942 101.009 105.941 101.5587 149.6299 89.9362 105.3905 105.3552 148.6164 105.2215 126.2591 107.3885 110.759 105.6289 104.7357 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A25 A26 A27 A28 A29 A30 A31 7 5 11 1 7 5 11 8 9 17 20 8 9 17 19 16 16 19 19 16 16 5 7 8 9 5 7 8 -1 -1 -1 -1 -2 -2 -2 169.8 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 164.4836 171.6735 164.6237 187.0867 182.1435 187.942 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 3 20 2 2 3 3 1 1 2 2 6 6 10 10 14 14 8 10 4 17 4 4 12 12 11 11 12 1 1 1 1 1 1 2 2 5 5 5 5 7 7 7 7 7 7 11 11 11 11 11 11 12 12 13 2 2 19 19 19 19 5 5 16 16 16 16 19 19 19 19 14 14 12 12 16 16 16 16 13 13 14 5 5 8 21 8 21 6 9 17 18 17 18 20 21 20 21 13 13 13 13 9 18 9 18 14 15 7 145.1946 10.9676 -78.7394 29.9325 162.4434 -88.8848 -168.6319 -37.9599 113.9662 -118.9028 -100.5349 26.596 -97.5262 151.7047 42.8601 -67.9089 82.5915 -151.4829 41.7754 -67.213 -101.6312 120.9888 1.9769 -135.4031 -31.6074 74.3156 13.9847 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0186366831 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:-.9179,2.7294,-.6502;-.0163,2.3796,-.7617;-.8168,3.5772,-.2155;.0223,-2.553,.7084;1.5136,1.4023,-.5608;2.4242,1.6696,-.6917;-1.7218,-1.4779,-.5632;-1.8178,-.678,.0083;1.4593,.9731,.3244;-2.5964,-1.6748,-.8995;.9507,-2.2948,.6934;1.0835,-2.0443,-.251;.7933,-1.247,-1.8;-.1677,-1.277,-1.6516;1.0403,-.3281,-1.6343;1.0707,.0857,1.7246;1.038,-.8645,1.4044;1.6018,.0922,2.5225;-1.7857,.684,1.0085;-1.6116,1.4514,.4293;-.9718,.5718,1.5153; 0.000000 0.973465 0.000000 0.958076 1.540647 0.000000 5.534731 5.147090 6.255920 0.000000 2.771508 1.826492 3.206293 4.413487 0.000000 3.506334 2.542663 3.790765 5.055682 0.958046 0.000000 4.284337 4.222329 5.147233 2.411326 4.331665 5.207024 0.000000 3.585235 3.631356 4.377057 2.718732 3.968555 4.898558 0.987749 0.000000 3.112094 2.309790 3.500457 3.826976 0.985240 1.564828 4.112739 3.683092 0.000000 4.719823 4.807642 5.587324 3.195962 5.145408 6.036150 0.957509 1.556912 4.995797 0.000000 5.526254 4.990208 6.199232 0.963696 3.944424 4.450484 3.064032 3.278357 3.327811 3.937440 0.000000 5.191608 4.586999 5.934073 1.518320 3.487080 3.973028 2.878846 3.217317 3.094673 3.754811 0.986053 0.000000 4.479083 3.858152 5.326931 2.931196 3.012167 3.520657 2.812256 3.226665 3.144123 3.533275 2.709167 1.766114 0.000000 4.197261 3.766304 5.103633 2.689591 3.345917 4.040066 1.907968 2.415962 3.408040 2.573435 2.790306 2.028766 0.972850 0.000000 3.761813 3.034639 4.551174 3.387423 2.090585 2.606643 3.177837 3.314986 2.388541 3.947053 3.048642 2.204691 0.965865 1.536231 0.000000 4.072246 3.553205 4.417812 3.015711 2.674416 3.190485 3.934081 3.445628 1.702651 4.840781 2.597053 2.905155 3.778319 3.845710 3.384407 0.000000 4.578604 4.040819 5.078747 2.089734 3.037567 3.568939 3.444480 3.184291 2.172779 4.378803 1.599643 2.033281 3.236418 3.311102 3.085710 1.003280 0.000000 4.834175 4.316975 5.048864 3.575331 3.351182 3.673577 4.799290 4.313716 2.372283 5.697166 3.076938 3.539127 4.596819 4.735931 4.215505 0.958502 1.575852 0.000000 2.772786 3.023170 3.287498 3.719758 3.723438 4.646028 2.673596 1.690116 3.328868 3.140336 4.057082 4.154721 4.274068 3.679639 3.999375 3.004935 3.244692 3.757314 0.000000 1.811101 2.196627 2.359376 4.333833 3.278667 4.194313 3.094806 2.180348 3.109666 3.536727 4.546280 4.466058 4.246724 3.722790 3.802315 3.276821 3.651696 4.068742 0.977070 0.000000 3.057369 3.060360 3.471587 3.376907 3.343194 4.196289 3.013961 2.132794 2.736660 3.676679 3.548062 3.766654 4.173094 3.754203 3.844243 2.109949 2.472810 2.804978 0.965306 1.536982 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:2.8695,.3758,-.55;2.3435,-.422,-.7354;3.6676,.0679,-.1185;-2.5237,.4547,.6907;1.0665,-1.7259,-.6636;1.1428,-2.6596,-.8644;-1.0814,2.0285,-.4305;-.2927,1.9122,.1526;.637,-1.651,.2199;-1.0851,2.9479,-.6978;-2.4629,-.5032,.6041;-2.2229,-.613,-.346;-1.3464,-.3781,-1.8612;-1.1805,.554,-1.6373;-.5027,-.8227,-1.7089;-.1838,-1.194,1.64;-1.0989,-.9401,1.3164;-.3061,-1.774,2.3932;1.0091,1.5215,1.1572;1.7374,1.2361,.5717;.7191,.7126,1.5969; 1.3622152 0.9898142 0.8966592 -19.15089 -19.14615 -19.13433 -19.12766 -19.12261 -19.11857 -19.11438 -1.04887 -1.03520 -1.02731 -1.02053 -1.01626 -1.00251 -0.99944 -0.57518 -0.55887 -0.54865 -0.54036 -0.53245 -0.52971 -0.52685 -0.45089 -0.43008 -0.42145 -0.40451 -0.40100 -0.39281 -0.37025 -0.34915 -0.34434 -0.32982 -0.32740 -0.32270 -0.31615 -0.30818 -0.01055 0.02672 0.03112 0.04028 0.07075 0.08466 0.09102 0.10101 0.10878 0.12842 0.13377 0.14085 0.15184 0.15368 0.16321 0.16505 0.17438 0.17915 0.19959 0.20329 0.21006 0.21744 0.22376 0.23242 0.23486 0.24037 0.24812 0.25495 0.25765 0.26657 0.27179 0.27369 0.28811 0.29405 0.30754 0.33982 0.34976 0.38299 0.41813 0.42975 0.44631 0.45866 0.49328 0.50993 0.51699 0.52064 0.54102 0.54728 0.56483 0.57311 0.58028 0.59747 0.60451 0.63477 0.63782 0.65479 0.87686 0.92207 0.93144 0.95833 0.96873 0.97379 0.98881 0.99661 1.01025 1.01835 1.03184 1.03485 1.04172 1.04922 1.05912 1.06334 1.07089 1.08579 1.09317 1.11083 1.13385 1.20118 1.23425 1.24887 1.26070 1.27680 1.29126 1.29709 1.31093 1.32466 1.34284 1.37174 1.37950 1.39982 1.40546 1.42942 1.44947 1.46430 1.48257 1.51935 1.54146 1.55824 1.57426 1.58508 1.60506 1.63363 1.64179 1.67262 1.68216 1.70323 1.73068 1.75148 1.75740 1.79663 1.80211 1.83323 2.01126 2.01349 2.01896 2.04642 2.06378 2.13886 2.14687 2.22341 2.27405 2.30656 2.31868 2.36357 2.39571 2.42374 2.47880 2.49086 2.50352 2.54258 2.63288 2.65483 2.66288 2.66872 2.68729 2.70576 2.73846 2.77258 2.82937 2.84038 3.05317 3.07308 3.08167 3.08505 3.10194 3.11088 3.12643 3.13433 3.15090 3.15229 3.17275 3.19019 3.20502 3.21746 3.27601 3.30752 3.31445 3.32357 3.34525 3.35049 3.37026 3.63352 3.67755 3.70118 3.71446 3.74015 3.75496 3.78065 3.87996 3.89035 3.90067 3.90863 3.91836 3.92135 3.95136 4.97315 4.97949 4.99529 5.00256 5.02331 5.03097 5.04579 5.36298 5.37618 5.38703 5.41108 5.43026 5.47002 5.48175 5.62212 5.64566 5.66582 5.67550 5.68867 5.69560 5.70433 49.86442 49.88820 49.89785 49.91463 49.92513 49.93641 49.95300 1-A. 2.2793 -2.4436 1.8878 3.8380 -49.2594 -36.6575 -50.0493 -10.0912 -1.4632 -5.2301 -3.9373 8.6646 -4.7273 -10.0912 -1.4632 -5.2301 48.3322 -12.2149 25.6996 -3.1003 -0.4478 10.5334 1.2943 -12.9259 -10.8907 4.5266 -759.9017 -368.2555 -407.0687 -63.2561 35.6215 -58.4391 -33.9710 -32.6339 -45.1933 -230.6214 -240.4063 -132.7331 9.6180 -8.8605 -19.2824 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:-.8804,2.6812,-.692;.0609,2.4285,-.7403;-.9074,3.6351,-.5787;-.1518,-2.4241,.5104;1.5862,1.4236,-.5126;2.5015,1.6848,-.6509;-1.7124,-1.5871,-.4613;-1.8311,-.7603,.0737;1.5387,.9959,.3735;-2.5916,-1.9126,-.6731;.8076,-2.3176,.6283;1.0804,-2.0624,-.2782;.7715,-1.0711,-1.8499;-.1867,-1.1413,-1.7045;.9989,-.1556,-1.6255;1.0556,.037,1.7728;1.0076,-.9089,1.4402;1.494,.0189,2.6286;-1.6766,.6398,1.0294;-1.5576,1.4307,.4682;-.8333,.5426,1.5016; 0.000000 0.975875 0.000000 0.960950 1.555507 0.000000 5.295356 5.015742 6.202468 0.000000 2.774532 1.840712 3.333640 4.344220 0.000000 3.525837 2.552884 3.927997 5.027110 0.961779 0.000000 4.354724 4.398600 5.285122 2.019952 4.466306 5.338342 0.000000 3.651570 3.796184 4.538495 2.403946 4.097712 5.027389 0.991884 0.000000 3.134914 2.340268 3.722284 3.817478 0.985035 1.565550 4.235376 3.811787 0.000000 4.902215 5.087836 5.798463 2.759536 5.348891 6.235496 0.961188 1.569717 5.158935 0.000000 5.438836 4.995674 6.311321 0.972448 3.988096 4.530495 2.840977 3.113755 3.402813 3.662275 0.000000 5.149530 4.628300 6.041745 1.507017 3.530298 4.024903 2.838880 3.208751 3.160364 3.696238 0.980458 0.000000 4.260206 3.739451 5.155856 2.872948 2.945514 3.467796 2.892052 3.251146 3.131247 3.661011 2.774225 1.883662 0.000000 4.014713 3.706024 4.959898 2.559779 3.338093 4.040200 2.017919 2.451739 3.444241 2.728020 2.795379 2.118551 0.971677 0.000000 3.528505 2.888040 4.370199 3.321529 2.019315 2.568031 3.279568 3.355828 2.369301 4.109208 3.129048 2.336231 0.969679 1.543837 0.000000 4.100617 3.608947 4.725338 3.018073 2.725260 3.268054 3.910336 3.443221 1.763766 4.804799 2.629826 2.935092 3.799016 3.875996 3.404283 0.000000 4.582541 4.097489 5.328305 2.122368 3.096598 3.651322 3.387275 3.153936 2.246860 4.292743 1.638207 2.070916 3.302521 3.371840 3.156978 1.003874 0.000000 4.873635 4.382928 5.397264 3.628167 3.442237 3.813938 4.733636 4.265064 2.458106 5.596811 3.151482 3.598931 4.665526 4.790257 4.286461 0.961734 1.584219 0.000000 2.786494 3.057900 3.485588 3.461477 3.693011 4.623001 2.679956 1.702171 3.300842 3.201635 3.883115 4.075875 4.148551 3.586937 3.852195 2.895034 3.126041 3.604979 0.000000 1.835307 2.252963 2.525434 4.103376 3.293251 4.218159 3.161493 2.242996 3.128111 3.681017 4.435074 4.440488 4.130042 3.635278 3.665440 3.236215 3.605354 3.996577 0.977077 0.000000 3.063939 3.063108 3.727792 3.201273 3.269092 4.130188 3.026748 2.175335 2.665404 3.721472 3.411159 3.689946 4.051116 3.678647 3.690942 1.974083 2.345047 2.638270 0.971455 1.543138 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:2.7813,.6946,-.4956;2.4629,-.2231,-.5894;3.7252,.6457,-.3222;-2.4311,.3258,.3619;1.3346,-1.6728,-.4732;1.5354,-2.6012,-.6239;-1.4191,1.8434,-.5057;-.6221,1.8843,.0833;.8552,-1.6165,.3855;-1.6639,2.7503,-.7096;-2.4042,-.6418,.4558;-2.1119,-.9089,-.4411;-1.0008,-.6344,-1.9373;-1.0087,.3221,-1.7663;-.1212,-.9369,-1.6635;-.1535,-1.0994,1.7367;-1.0697,-.9704,1.3474;-.2595,-1.5579,2.5755;.6978,1.5979,1.1192;1.5123,1.4339,.6051;.5078,.752,1.5575; 1.3611116 1.0006337 0.9155549 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 3.77D-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 8.96734469e-01 -9.61405039e-01 7.42719374e-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 -0.003427739 -0.002687770 -0.000361773 0.003622144 -0.000180724 -0.000400562 0.000259601 0.003911640 0.000662368 -0.003349605 -0.001644925 -0.000334440 -0.003701353 -0.001579310 -0.003520303 0.003348249 0.001326600 -0.000548743 0.005112003 -0.002501947 -0.000974324 -0.001781405 0.001606217 0.001389505 0.000930912 0.000207854 0.002323994 -0.003452247 -0.001228387 -0.001124411 0.000983612 -0.000254099 0.000767612 0.000652061 -0.000922220 -0.001513094 0.001727223 -0.001966894 -0.000100012 -0.002970929 0.000143341 0.000212430 0.000858335 0.004216017 -0.000502424 -0.003456832 0.001832154 -0.001346761 0.001100711 -0.001338001 0.001111692 0.001456802 0.000387276 0.003071358 -0.001804375 -0.002047504 -0.000688744 -0.000002721 0.002446522 -0.000753339 0.003895552 0.000274160 0.002629970 0.005112003 0.002091398 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.323230309540 -535.323230787354 -0.000000477814 -535.323230780690 0.000000006664 -535.323230797514 -0.000000016823 -535.323230797680 -0.000000000166 -535.323230797720 -0.000000000040 -535.323230798 6 5.336076678042e+02 -2.057001403107e+03 5.927319136840e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 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) PT4605.400S Mon Apr 24 08:09:41 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.653583 0.376713 0.265945 0.281351 -0.715524 0.296451 -0.757954 0.419047 0.396657 0.296630 -0.604445 0.353889 -0.652236 0.346457 0.344835 -0.780596 0.437677 0.307052 -0.659736 0.390458 0.310914 -0.00000 -19.15441 -19.14703 -19.13451 -19.12618 -19.11968 -19.11471 -19.10956 -1.04772 -1.03351 -1.02455 -1.01836 -1.00970 -0.99761 -0.99527 -0.57429 -0.55845 -0.54949 -0.54293 -0.52619 -0.52319 -0.51898 -0.44924 -0.43092 -0.41707 -0.40727 -0.39535 -0.38697 -0.36536 -0.34966 -0.34469 -0.32810 -0.32533 -0.32261 -0.31335 -0.30163 -0.00962 0.02630 0.03037 0.04019 0.07516 0.08980 0.09191 0.10305 0.10741 0.12821 0.13299 0.13985 0.15324 0.15908 0.16693 0.17356 0.17641 0.18102 0.19831 0.20277 0.21498 0.22091 0.22817 0.23510 0.23723 0.23886 0.25005 0.25385 0.25503 0.26094 0.26798 0.27139 0.27972 0.28770 0.31689 0.31810 0.35036 0.39279 0.41676 0.42385 0.44471 0.45744 0.49552 0.50648 0.51228 0.52570 0.54000 0.55442 0.56425 0.56515 0.58245 0.60274 0.61538 0.63093 0.63969 0.65079 0.88598 0.92130 0.93078 0.95154 0.96501 0.97682 0.97948 0.99167 1.00485 1.01763 1.02106 1.02346 1.03942 1.04780 1.05212 1.06915 1.07579 1.08566 1.09333 1.09695 1.14439 1.19018 1.24229 1.25653 1.26737 1.28227 1.29397 1.29710 1.31945 1.32890 1.34774 1.36319 1.38326 1.39873 1.40817 1.42764 1.45480 1.46236 1.47903 1.51808 1.54429 1.55229 1.56865 1.58497 1.58910 1.62100 1.64875 1.67902 1.69630 1.71236 1.74298 1.76310 1.77510 1.80355 1.82385 1.83818 2.00701 2.01610 2.02322 2.04548 2.11102 2.15479 2.18337 2.20317 2.27891 2.29362 2.29563 2.32123 2.37398 2.41289 2.45368 2.47238 2.49203 2.50411 2.61690 2.63483 2.64207 2.65808 2.69513 2.69797 2.73401 2.75287 2.82997 2.86689 3.05231 3.07030 3.07742 3.08693 3.10897 3.12029 3.13392 3.13734 3.14493 3.15391 3.16751 3.18312 3.19969 3.20727 3.27050 3.30952 3.31023 3.32359 3.34650 3.34841 3.38320 3.63333 3.67969 3.69764 3.70339 3.73258 3.75272 3.78787 3.87669 3.88791 3.89988 3.90891 3.91746 3.92434 3.95153 4.96046 4.98223 4.99642 5.00724 5.01352 5.03748 5.05881 5.34645 5.36973 5.39942 5.42382 5.43275 5.45996 5.46952 5.61093 5.63453 5.64710 5.65499 5.67022 5.68881 5.69724 49.85868 49.88720 49.90386 49.91089 49.91716 49.93490 49.95056 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 -0.650419 0.361453 0.277012 0.310356 -0.694037 0.298526 -0.769306 0.416557 0.376554 0.305726 -0.591503 0.322661 -0.644423 0.333610 0.346262 -0.772381 0.424911 0.311862 -0.656547 0.372186 0.320940 -0.00000 1.18250214e+00 -7.08760210e-01 7.39320422e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0056 -1.8015 1.8792 3.9762 -44.0573 -38.2173 -50.0425 -10.3503 -1.5629 -6.4447 0.0484 5.8884 -5.9368 -10.3503 -1.5629 -6.4447 62.1508 -11.8014 32.6235 -1.9503 10.0780 -2.1280 1.3332 -11.0414 -7.8319 7.5408 -680.7902 -389.1365 -406.6750 -30.4986 13.5481 -83.2703 -31.3740 -27.1953 -58.4703 -197.9289 -225.0786 -146.3601 6.6992 -3.1488 -18.8173 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3232308 6.926E-9 1.735E-5 2.8951053,1.1141593,-4.0092646,8.2566144,4.589154,-0.8767784 C01 [X(H14O7)] 0.5949959 1.2770037 0.6800651 -0.000021612 -0.000047786 0.000007254 0.000043468 0.000036314 -0.000004085 0.000000279 0.000007190 0.000001863 0.000012399 0.000002368 0.000001975 -0.000019767 0.000005281 -0.000003081 0.000007918 -0.000000544 0.000001878 0.000015378 0.000002473 0.000004618 -0.000003688 -0.000017540 -0.000004201 -0.000007845 0.000001456 -0.000004370 -0.000005066 0.000000079 -0.000009823 -0.000000428 -0.000015566 0.000001637 -0.000012215 0.000020060 0.000023245 0.000002066 -0.000035192 -0.000027279 -0.000015305 0.000021611 0.000007960 0.000000215 0.000002707 0.000007053 -0.000005709 0.000059854 -0.000023292 0.000010334 -0.000038686 0.000000139 -0.000006909 -0.000026955 0.000016454 0.000011599 0.000007366 0.000004317 -0.000002094 0.000015299 0.000000137 -0.000003020 0.000000211 -0.000002398 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:-.8804,2.6812,-.692;.0609,2.4285,-.7403;-.9074,3.6351,-.5787;-.1518,-2.4241,.5104;1.5862,1.4236,-.5126;2.5015,1.6848,-.6509;-1.7124,-1.5871,-.4613;-1.8311,-.7603,.0737;1.5387,.9959,.3735;-2.5916,-1.9126,-.6731;.8076,-2.3176,.6283;1.0804,-2.0624,-.2782;.7715,-1.0711,-1.8499;-.1867,-1.1413,-1.7045;.9989,-.1556,-1.6255;1.0556,.037,1.7728;1.0076,-.9089,1.4402;1.494,.0189,2.6286;-1.6766,.6398,1.0294;-1.5576,1.4307,.4682;-.8333,.5426,1.5016; Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 7H2O-solo/ CONF42 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:-.8804,2.6812,-.692;.0609,2.4285,-.7403;-.9074,3.6351,-.5787;-.1518,-2.4241,.5104;1.5862,1.4236,-.5126;2.5015,1.6848,-.6509;-1.7124,-1.5871,-.4613;-1.8311,-.7603,.0737;1.5387,.9959,.3735;-2.5916,-1.9126,-.6731;.8076,-2.3176,.6283;1.0804,-2.0624,-.2782;.7715,-1.0711,-1.8499;-.1867,-1.1413,-1.7045;.9989,-.1556,-1.6255;1.0556,.037,1.7728;1.0076,-.9089,1.4402;1.494,.0189,2.6286;-1.6766,.6398,1.0294;-1.5576,1.4307,.4682;-.8333,.5426,1.5016; Optimization 7H2O-solo/ CONF42 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/CONF42/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 2 4 5 5 7 7 7 8 9 11 11 12 13 13 16 16 19 19 2 3 20 5 11 6 9 8 10 14 19 16 12 17 13 14 15 17 18 20 21 0.9759 0.961 1.8353 1.8407 0.9724 0.9618 0.985 0.9919 0.9612 2.0179 1.7022 1.7638 0.9805 1.6382 1.8837 0.9717 0.9697 1.0039 0.9617 0.9771 0.9715 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 3 1 2 2 6 8 8 10 4 4 12 11 12 12 14 7 9 9 17 8 8 20 1 1 1 2 5 5 5 7 7 7 11 11 11 12 13 13 13 14 16 16 16 19 19 19 3 20 20 5 6 9 9 10 14 14 12 17 17 13 14 15 15 13 17 18 18 20 21 21 106.856 102.1702 126.2566 159.1558 128.4965 107.9625 107.0523 106.9626 103.8047 129.0942 101.009 105.941 101.5587 149.6299 89.9362 105.3905 105.3552 148.6164 105.2215 126.2591 107.3885 110.759 105.6289 104.7357 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A25 A26 A27 A28 A29 A30 A31 A32 7 5 11 1 7 5 11 1 8 9 17 20 8 9 17 20 19 16 16 19 19 16 16 19 5 7 8 9 5 7 8 9 -1 -1 -1 -1 -2 -2 -2 -2 169.8 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 164.4836 171.6735 164.6237 187.0867 182.1435 187.942 185.6337 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 3 20 2 2 3 3 1 1 2 2 6 6 10 10 14 14 8 10 4 17 4 4 12 12 11 11 12 15 1 1 1 1 1 1 2 2 5 5 5 5 7 7 7 7 7 7 11 11 11 11 11 11 12 12 13 13 2 2 19 19 19 19 5 5 16 16 16 16 19 19 19 19 14 14 12 12 16 16 16 16 13 13 14 14 5 5 8 21 8 21 6 9 17 18 17 18 20 21 20 21 13 13 13 13 9 18 9 18 14 15 7 7 145.1946 10.9676 -78.7394 29.9325 162.4434 -88.8848 -168.6319 -37.9599 113.9662 -118.9028 -100.5349 26.596 -97.5262 151.7047 42.8601 -67.9089 82.5915 -151.4829 41.7754 -67.213 -101.6312 120.9888 1.9769 -135.4031 -31.6074 74.3156 13.9847 -91.9722 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00047 0.00119 0.00160 0.00185 0.00224 0.00232 0.00364 0.00400 0.00461 0.00538 0.00703 0.00858 0.00927 0.01088 0.01302 0.01402 0.01463 0.01618 0.01776 0.01868 0.01894 0.02003 0.02172 0.02414 0.02544 0.02610 0.02863 0.02897 0.03455 0.03617 0.04469 0.05438 0.05980 0.06651 0.07042 0.07996 0.08179 0.08593 0.09445 0.12293 0.13512 0.33172 0.41360 0.42451 0.45167 0.46678 0.47193 0.48258 0.48639 0.49231 0.49577 0.50205 0.54091 0.54166 0.54284 0.54354 0.58032 Angle between quadratic step and forces= 76.57 degrees. 1 2 3 0.00124152 0.00000707 0.00000000 0.00000781 0.00000081 0.00000081 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 1.84414 1.81593 3.46823 3.47844 1.83766 1.81750 1.86145 1.87439 1.81638 3.81332 3.21664 3.33303 1.85280 3.09576 3.55960 1.83620 1.83243 1.89705 1.81741 1.84641 1.83578 1.86499 1.78321 2.20359 2.77779 2.24269 1.88430 1.86842 1.86685 1.81173 2.25312 1.76294 1.84902 1.77253 2.61153 1.56968 1.83941 1.83880 2.59384 1.83646 2.20364 1.87428 1.93311 1.84357 1.82798 2.96357 2.87078 2.99627 2.87323 3.26528 3.17900 3.28021 3.23992 2.53412 0.19142 -1.37426 0.52242 2.83517 -1.55133 -2.94318 -0.66253 1.98909 -2.07525 -1.75467 0.46419 -1.70215 2.64775 0.74805 -1.18523 1.44149 -2.64388 0.72912 -1.17309 -1.77380 2.11165 0.03450 -2.36323 -0.55165 1.29705 0.24408 -1.60522 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00003 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00004 0.00001 -0.00001 0.00000 -0.00000 0.00002 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00004 0.00000 -0.00004 0.00003 -0.00000 -0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00002 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00002 0.00002 0.00000 -0.00002 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00002 -0.00076 -0.00027 -0.00010 0.00002 -0.00004 -0.00004 0.00001 -0.00271 0.00054 0.00040 0.00005 -0.00021 -0.00115 0.00009 0.00000 0.00010 0.00003 0.00003 0.00000 0.00012 0.00172 -0.00024 -0.00256 0.00058 -0.00009 -0.00016 0.00004 -0.00054 -0.00153 -0.00002 0.00029 -0.00073 0.00156 -0.00007 0.00008 -0.00006 0.00063 0.00033 0.00123 -0.00032 -0.00002 -0.00026 -0.00009 -0.00070 0.00036 0.00007 0.00042 -0.00022 -0.00042 0.00002 -0.00012 0.00623 0.00536 -0.00214 -0.00237 -0.00423 -0.00446 -0.00495 -0.00470 0.00071 0.00163 0.00139 0.00230 0.00195 0.00231 -0.00068 -0.00032 0.00323 0.00129 -0.00003 -0.00013 -0.00157 -0.00325 -0.00174 -0.00342 0.00180 0.00173 -0.00333 -0.00339 0.00005 0.00002 -0.00076 -0.00027 -0.00010 0.00002 -0.00004 -0.00004 0.00001 -0.00271 0.00054 0.00040 0.00005 -0.00021 -0.00115 0.00009 0.00000 0.00010 0.00003 0.00003 0.00000 0.00012 0.00172 -0.00024 -0.00255 0.00058 -0.00010 -0.00016 0.00004 -0.00054 -0.00153 -0.00002 0.00029 -0.00073 0.00156 -0.00007 0.00008 -0.00006 0.00063 0.00033 0.00123 -0.00032 -0.00002 -0.00026 -0.00009 -0.00070 0.00036 0.00007 0.00042 -0.00022 -0.00042 0.00002 -0.00012 0.00623 0.00536 -0.00215 -0.00237 -0.00423 -0.00446 -0.00495 -0.00470 0.00071 0.00163 0.00139 0.00230 0.00195 0.00231 -0.00068 -0.00032 0.00323 0.00129 -0.00003 -0.00013 -0.00157 -0.00325 -0.00174 -0.00342 0.00180 0.00173 -0.00333 -0.00339 1.84418 1.81595 3.46746 3.47817 1.83756 1.81752 1.86140 1.87434 1.81639 3.81060 3.21717 3.33344 1.85285 3.09556 3.55846 1.83629 1.83243 1.89714 1.81745 1.84643 1.83579 1.86511 1.78493 2.20335 2.77524 2.24327 1.88421 1.86826 1.86689 1.81119 2.25159 1.76292 1.84931 1.77180 2.61309 1.56961 1.83949 1.83874 2.59448 1.83679 2.20486 1.87397 1.93309 1.84331 1.82789 2.96287 2.87114 2.99634 2.87364 3.26506 3.17858 3.28022 3.23980 2.54035 0.19678 -1.37641 0.52005 2.83094 -1.55579 -2.94813 -0.66723 1.98980 -2.07362 -1.75328 0.46649 -1.70020 2.65006 0.74737 -1.18555 1.44473 -2.64259 0.72909 -1.17322 -1.77537 2.10841 0.03276 -2.36665 -0.54985 1.29878 0.24075 -1.60861 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000013 0.003546 0.001241 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.346477e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 395.3573334564 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) -0.0187426350 0.000000 0.975875 0.000000 0.960950 1.555507 0.000000 5.295356 5.015742 6.202468 0.000000 2.774532 1.840712 3.333640 4.344220 0.000000 3.525837 2.552884 3.927997 5.027110 0.961779 0.000000 4.354724 4.398600 5.285122 2.019952 4.466306 5.338342 0.000000 3.651570 3.796184 4.538495 2.403946 4.097712 5.027389 0.991884 0.000000 3.134914 2.340268 3.722284 3.817478 0.985035 1.565550 4.235376 3.811787 0.000000 4.902215 5.087836 5.798463 2.759536 5.348891 6.235496 0.961188 1.569717 5.158935 0.000000 5.438836 4.995674 6.311321 0.972448 3.988096 4.530495 2.840977 3.113755 3.402813 3.662275 0.000000 5.149530 4.628300 6.041745 1.507017 3.530298 4.024903 2.838880 3.208751 3.160364 3.696238 0.980458 0.000000 4.260206 3.739451 5.155856 2.872948 2.945514 3.467796 2.892052 3.251146 3.131247 3.661011 2.774225 1.883662 0.000000 4.014713 3.706024 4.959898 2.559779 3.338093 4.040200 2.017919 2.451739 3.444241 2.728020 2.795379 2.118551 0.971677 0.000000 3.528505 2.888040 4.370199 3.321529 2.019315 2.568031 3.279568 3.355828 2.369301 4.109208 3.129048 2.336231 0.969679 1.543837 0.000000 4.100617 3.608947 4.725338 3.018073 2.725260 3.268054 3.910336 3.443221 1.763766 4.804799 2.629826 2.935092 3.799016 3.875996 3.404283 0.000000 4.582541 4.097489 5.328305 2.122368 3.096598 3.651322 3.387275 3.153936 2.246860 4.292743 1.638207 2.070916 3.302521 3.371840 3.156978 1.003874 0.000000 4.873635 4.382928 5.397264 3.628167 3.442237 3.813938 4.733636 4.265064 2.458106 5.596811 3.151482 3.598931 4.665526 4.790257 4.286461 0.961734 1.584219 0.000000 2.786494 3.057900 3.485588 3.461477 3.693011 4.623001 2.679956 1.702171 3.300842 3.201635 3.883115 4.075875 4.148551 3.586937 3.852195 2.895034 3.126041 3.604979 0.000000 1.835307 2.252963 2.525434 4.103376 3.293251 4.218159 3.161493 2.242996 3.128111 3.681017 4.435074 4.440488 4.130042 3.635278 3.665440 3.236215 3.605354 3.996577 0.977077 0.000000 3.063939 3.063108 3.727792 3.201273 3.269092 4.130188 3.026748 2.175335 2.665404 3.721472 3.411159 3.689946 4.051116 3.678647 3.690942 1.974083 2.345047 2.638270 0.971455 1.543138 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:2.7813,.6946,-.4956;2.4629,-.2231,-.5894;3.7252,.6457,-.3222;-2.4311,.3258,.3619;1.3346,-1.6728,-.4732;1.5354,-2.6012,-.6239;-1.4191,1.8434,-.5057;-.6221,1.8843,.0833;.8552,-1.6165,.3855;-1.6639,2.7503,-.7096;-2.4042,-.6418,.4558;-2.1119,-.9089,-.4411;-1.0008,-.6344,-1.9373;-1.0087,.3221,-1.7663;-.1212,-.9369,-1.6635;-.1535,-1.0994,1.7367;-1.0697,-.9704,1.3474;-.2595,-1.5579,2.5755;.6978,1.5979,1.1192;1.5123,1.4339,.6051;.5078,.752,1.5575; 1.3611116 1.0006337 0.9155549 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= 3.77D-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 -535.323230797716 -535.323230798 1 5.336076675038e+02 -2.057001385322e+03 5.927318961988e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6392 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068007. 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= 3.06D+01 1.02D+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= 1.46D+00 2.10D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.27D-02 1.48D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 4.08D-05 7.21D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 5.67D-08 2.55D-05. 39 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 4.53D-11 6.30D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 2.83D-14 2.76D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 357 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 61.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 64.245 -1.609 60.692 -0.498 -1.003 59.149 73.005 -2.178 72.742 -0.360 -1.348 69.803 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1670.100S Mon Apr 24 08:13:11 2023 -19.15441 -19.14703 -19.13451 -19.12618 -19.11968 -19.11471 -19.10956 -1.04772 -1.03351 -1.02455 -1.01836 -1.00970 -0.99761 -0.99527 -0.57429 -0.55845 -0.54950 -0.54293 -0.52619 -0.52319 -0.51898 -0.44924 -0.43092 -0.41707 -0.40727 -0.39535 -0.38697 -0.36536 -0.34966 -0.34469 -0.32810 -0.32533 -0.32261 -0.31335 -0.30163 -0.00962 0.02630 0.03037 0.04019 0.07516 0.08980 0.09191 0.10305 0.10741 0.12821 0.13299 0.13985 0.15324 0.15908 0.16693 0.17356 0.17641 0.18102 0.19831 0.20277 0.21498 0.22091 0.22817 0.23510 0.23723 0.23886 0.25005 0.25385 0.25503 0.26094 0.26798 0.27139 0.27972 0.28770 0.31689 0.31810 0.35036 0.39279 0.41676 0.42385 0.44471 0.45744 0.49552 0.50648 0.51228 0.52570 0.54000 0.55442 0.56425 0.56515 0.58245 0.60274 0.61538 0.63093 0.63969 0.65079 0.88598 0.92130 0.93078 0.95154 0.96501 0.97682 0.97948 0.99167 1.00485 1.01763 1.02106 1.02346 1.03942 1.04780 1.05212 1.06915 1.07579 1.08566 1.09333 1.09695 1.14439 1.19018 1.24229 1.25653 1.26737 1.28227 1.29397 1.29710 1.31945 1.32890 1.34774 1.36319 1.38326 1.39873 1.40817 1.42764 1.45480 1.46236 1.47903 1.51808 1.54429 1.55229 1.56865 1.58497 1.58910 1.62100 1.64875 1.67902 1.69630 1.71236 1.74298 1.76310 1.77510 1.80355 1.82385 1.83818 2.00701 2.01610 2.02322 2.04548 2.11102 2.15479 2.18337 2.20317 2.27891 2.29362 2.29563 2.32123 2.37398 2.41289 2.45368 2.47238 2.49203 2.50411 2.61690 2.63483 2.64207 2.65808 2.69513 2.69797 2.73401 2.75287 2.82997 2.86689 3.05231 3.07030 3.07742 3.08693 3.10897 3.12029 3.13392 3.13734 3.14493 3.15391 3.16751 3.18312 3.19969 3.20727 3.27050 3.30952 3.31023 3.32359 3.34650 3.34841 3.38320 3.63333 3.67969 3.69764 3.70339 3.73258 3.75272 3.78787 3.87669 3.88791 3.89988 3.90891 3.91746 3.92434 3.95153 4.96046 4.98223 4.99642 5.00724 5.01352 5.03748 5.05881 5.34645 5.36973 5.39942 5.42382 5.43275 5.45996 5.46952 5.61093 5.63453 5.64710 5.65499 5.67022 5.68881 5.69724 49.85868 49.88720 49.90386 49.91089 49.91716 49.93490 49.95056 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 -0.650420 0.361453 0.277012 0.310356 -0.694037 0.298526 -0.769305 0.416557 0.376554 0.305726 -0.591503 0.322661 -0.644424 0.333610 0.346262 -0.772381 0.424911 0.311862 -0.656547 0.372186 0.320940 -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 -0.011954 -0.018957 -0.047022 0.041513 0.035449 -0.035608 0.036580 -0.00000 1.18250204e+00 -7.08760506e-01 7.39320712e-01 6.42453178e+01 -1.60884423e+00 6.06924715e+01 -4.97736566e-01 -1.00279911e+00 5.91488028e+01 -3.1575 -2.2442 -0.0008 -0.0008 0.0007 3.3729 44.3361 60.5088 79.0730 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 44.3354 60.5071 79.0728 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-0.579832 20 0.446986e+00 -0.349706 -0.805228 21 0.424648e+00 -0.371971 -0.856496 22 0.372440e+00 -0.428943 -0.987678 23 0.346887e+00 -0.459812 -1.058756 24 0.317781e+00 -0.497872 -1.146393 25 0.304631e+00 -0.516226 -1.188655 26 0.265454e+00 -0.576011 -1.326314 27 0.255460e+00 -0.592677 -1.364689 0.548658e+06 5.739301 13.215230 1 0.519183e+01 0.715321 1.647087 2 0.394909e+01 0.596497 1.373486 3 0.315240e+01 0.498642 1.148165 4 0.308872e+01 0.489778 1.127756 5 0.266094e+01 0.425035 0.978679 6 0.232299e+01 0.366047 0.842855 7 0.185651e+01 0.268697 0.618697 8 0.179811e+01 0.254817 0.586737 9 0.171006e+01 0.233012 0.536530 10 0.157564e+01 0.197457 0.454662 11 0.155735e+01 0.192385 0.442983 12 0.151107e+01 0.179285 0.412820 13 0.146609e+01 0.166161 0.382599 14 0.140525e+01 0.147752 0.340212 15 0.133130e+01 0.124277 0.286159 16 0.132366e+01 0.121775 0.280398 17 0.128775e+01 0.109832 0.252899 18 0.127784e+01 0.106476 0.245170 19 0.125073e+01 0.097163 0.223725 20 0.117067e+01 0.068434 0.157575 21 0.115599e+01 0.062955 0.144959 22 0.112347e+01 0.050561 0.116420 23 0.110855e+01 0.044755 0.103051 24 0.109244e+01 0.038397 0.088413 25 0.108549e+01 0.035626 0.082033 26 0.106610e+01 0.027797 0.064004 27 0.106148e+01 0.025912 0.059664 0.100000e+01 0.000000 0.000000 0.556406e+08 7.745392 17.834424 0.777215e+06 5.890541 13.563473 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0056 -1.8015 1.8792 3.9762 -44.0573 -38.2173 -50.0425 -10.3503 -1.5629 -6.4447 0.0484 5.8884 -5.9368 -10.3503 -1.5629 -6.4447 62.1508 -11.8014 32.6235 -1.9503 10.0780 -2.1280 1.3332 -11.0414 -7.8319 7.5408 -680.7902 -389.1366 -406.6750 -30.4986 13.5481 -83.2703 -31.3740 -27.1953 -58.4702 -197.9289 -225.0786 -146.3601 6.6992 -3.1488 -18.8173 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3232308 2.299E-9 1.735E-5 0.176859 0.1934261 -535.1298047 -535.1288605 -535.1884948 2.8951041,1.1141609,-4.009265,8.2566137,4.5891525,-0.8767801 C01 [X(H14O7)] 0.5949962 1.2770036 0.6800654 -0.7036158 0.1763816 0.0120881 0.1191546 -0.6427792 0.1347538 0.0269114 0.1699622 -0.7092247 0.5654502 -0.2477591 0.0321257 -0.2294363 0.377764 -0.0262131 0.0238944 -0.0432472 0.3052971 0.2781158 -0.0945764 0.0127005 -0.0319405 0.1969902 -0.0143496 0.00671 -0.0216448 0.3325914 0.4615421 -0.0520737 0.0718108 -0.0360276 0.3479436 -0.0422346 0.0348977 -0.0393148 0.2824791 -0.5864672 0.0311088 0.0501126 0.0129616 -0.8548326 0.055723 0.0959241 0.0817214 -0.7711836 0.2034294 -0.0085629 -0.0194943 0.0178957 0.3252112 0.0153442 -0.069708 0.0039428 0.2941595 -0.6046044 -0.0128955 0.0021894 -0.0738 -0.903155 -0.1066186 -0.0405549 -0.1263588 -0.7726016 0.2289839 0.0667624 0.0455253 0.0720848 0.7969206 0.3037451 0.0448924 0.3248784 0.4659315 0.2483902 0.0751377 -0.1220627 0.0759089 0.4701307 -0.2358986 -0.1243437 -0.2668122 0.6470231 0.1667077 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AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.8804,2.6812,-.692;.0609,2.4285,-.7403;-.9074,3.6351,-.5787;-.1518,-2.4241,.5104;1.5862,1.4236,-.5126;2.5015,1.6848,-.6509;-1.7124,-1.5871,-.4613;-1.8311,-.7603,.0737;1.5387,.9959,.3735;-2.5916,-1.9126,-.6731;.8076,-2.3176,.6283;1.0804,-2.0624,-.2782;.7715,-1.0711,-1.8499;-.1867,-1.1413,-1.7045;.9989,-.1556,-1.6255;1.0556,.037,1.7728;1.0076,-.9089,1.4402;1.494,.0189,2.6286;-1.6766,.6398,1.0294;-1.5576,1.4307,.4682;-.8333,.5426,1.5016; 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:-.8804,2.6812,-.692;.0609,2.4285,-.7403;-.9074,3.6351,-.5787;-.1518,-2.4241,.5104;1.5862,1.4236,-.5126;2.5015,1.6848,-.6509;-1.7124,-1.5871,-.4613;-1.8311,-.7603,.0737;1.5387,.9959,.3735;-2.5916,-1.9126,-.6731;.8076,-2.3176,.6283;1.0804,-2.0624,-.2782;.7715,-1.0711,-1.8499;-.1867,-1.1413,-1.7045;.9989,-.1556,-1.6255;1.0556,.037,1.7728;1.0076,-.9089,1.4402;1.494,.0189,2.6286;-1.6766,.6398,1.0294;-1.5576,1.4307,.4682;-.8333,.5426,1.5016; 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/ CONF42 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 395.3573334564 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) -0.0187426350 0.000000 0.975875 0.000000 0.960950 1.555507 0.000000 5.295356 5.015742 6.202468 0.000000 2.774532 1.840712 3.333640 4.344220 0.000000 3.525837 2.552884 3.927997 5.027110 0.961779 0.000000 4.354724 4.398600 5.285122 2.019952 4.466306 5.338342 0.000000 3.651570 3.796184 4.538495 2.403946 4.097712 5.027389 0.991884 0.000000 3.134914 2.340268 3.722284 3.817478 0.985035 1.565550 4.235376 3.811787 0.000000 4.902215 5.087836 5.798463 2.759536 5.348891 6.235496 0.961188 1.569717 5.158935 0.000000 5.438836 4.995674 6.311321 0.972448 3.988096 4.530495 2.840977 3.113755 3.402813 3.662275 0.000000 5.149530 4.628300 6.041745 1.507017 3.530298 4.024903 2.838880 3.208751 3.160364 3.696238 0.980458 0.000000 4.260206 3.739451 5.155856 2.872948 2.945514 3.467796 2.892052 3.251146 3.131247 3.661011 2.774225 1.883662 0.000000 4.014713 3.706024 4.959898 2.559779 3.338093 4.040200 2.017919 2.451739 3.444241 2.728020 2.795379 2.118551 0.971677 0.000000 3.528505 2.888040 4.370199 3.321529 2.019315 2.568031 3.279568 3.355828 2.369301 4.109208 3.129048 2.336231 0.969679 1.543837 0.000000 4.100617 3.608947 4.725338 3.018073 2.725260 3.268054 3.910336 3.443221 1.763766 4.804799 2.629826 2.935092 3.799016 3.875996 3.404283 0.000000 4.582541 4.097489 5.328305 2.122368 3.096598 3.651322 3.387275 3.153936 2.246860 4.292743 1.638207 2.070916 3.302521 3.371840 3.156978 1.003874 0.000000 4.873635 4.382928 5.397264 3.628167 3.442237 3.813938 4.733636 4.265064 2.458106 5.596811 3.151482 3.598931 4.665526 4.790257 4.286461 0.961734 1.584219 0.000000 2.786494 3.057900 3.485588 3.461477 3.693011 4.623001 2.679956 1.702171 3.300842 3.201635 3.883115 4.075875 4.148551 3.586937 3.852195 2.895034 3.126041 3.604979 0.000000 1.835307 2.252963 2.525434 4.103376 3.293251 4.218159 3.161493 2.242996 3.128111 3.681017 4.435074 4.440488 4.130042 3.635278 3.665440 3.236215 3.605354 3.996577 0.977077 0.000000 3.063939 3.063108 3.727792 3.201273 3.269092 4.130188 3.026748 2.175335 2.665404 3.721472 3.411159 3.689946 4.051116 3.678647 3.690942 1.974083 2.345047 2.638270 0.971455 1.543138 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:2.7813,.6946,-.4956;2.4629,-.2231,-.5894;3.7252,.6457,-.3222;-2.4311,.3258,.3619;1.3346,-1.6728,-.4732;1.5354,-2.6012,-.6239;-1.4191,1.8434,-.5057;-.6221,1.8843,.0833;.8552,-1.6165,.3855;-1.6639,2.7503,-.7096;-2.4042,-.6418,.4558;-2.1119,-.9089,-.4411;-1.0008,-.6344,-1.9373;-1.0087,.3221,-1.7663;-.1212,-.9369,-1.6635;-.1535,-1.0994,1.7367;-1.0697,-.9704,1.3474;-.2595,-1.5579,2.5755;.6978,1.5979,1.1192;1.5123,1.4339,.6051;.5078,.752,1.5575; 1.3611116 1.0006337 0.9155549 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= 3.77D-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 -535.323230797719 -535.323230798 1 5.336076679161e+02 -2.057001384652e+03 5.927318951167e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 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. PT32S Mon Apr 24 08:13:16 2023 -19.15441 -19.14703 -19.13451 -19.12618 -19.11968 -19.11471 -19.10956 -1.04772 -1.03351 -1.02455 -1.01836 -1.00970 -0.99761 -0.99527 -0.57429 -0.55845 -0.54949 -0.54293 -0.52619 -0.52319 -0.51898 -0.44924 -0.43092 -0.41707 -0.40727 -0.39535 -0.38697 -0.36536 -0.34966 -0.34469 -0.32810 -0.32533 -0.32261 -0.31335 -0.30163 -0.00962 0.02630 0.03037 0.04019 0.07516 0.08980 0.09191 0.10305 0.10741 0.12821 0.13299 0.13985 0.15324 0.15908 0.16693 0.17356 0.17641 0.18102 0.19831 0.20277 0.21498 0.22091 0.22817 0.23510 0.23723 0.23886 0.25005 0.25385 0.25503 0.26094 0.26798 0.27139 0.27972 0.28770 0.31689 0.31810 0.35036 0.39279 0.41676 0.42385 0.44471 0.45744 0.49552 0.50648 0.51228 0.52570 0.54000 0.55442 0.56425 0.56515 0.58245 0.60274 0.61538 0.63093 0.63969 0.65079 0.88598 0.92130 0.93078 0.95154 0.96501 0.97682 0.97948 0.99167 1.00485 1.01763 1.02106 1.02346 1.03942 1.04780 1.05212 1.06915 1.07579 1.08566 1.09333 1.09695 1.14439 1.19018 1.24229 1.25653 1.26737 1.28227 1.29397 1.29710 1.31945 1.32890 1.34774 1.36319 1.38326 1.39873 1.40817 1.42764 1.45480 1.46236 1.47903 1.51808 1.54429 1.55229 1.56865 1.58497 1.58910 1.62100 1.64875 1.67902 1.69630 1.71236 1.74298 1.76310 1.77510 1.80355 1.82385 1.83818 2.00701 2.01610 2.02322 2.04548 2.11102 2.15479 2.18337 2.20317 2.27891 2.29362 2.29563 2.32123 2.37398 2.41289 2.45368 2.47238 2.49203 2.50411 2.61690 2.63483 2.64207 2.65808 2.69513 2.69797 2.73401 2.75287 2.82997 2.86689 3.05231 3.07030 3.07742 3.08693 3.10897 3.12029 3.13392 3.13734 3.14493 3.15391 3.16751 3.18312 3.19969 3.20727 3.27050 3.30952 3.31023 3.32359 3.34650 3.34841 3.38320 3.63333 3.67969 3.69764 3.70339 3.73258 3.75272 3.78787 3.87669 3.88791 3.89988 3.90891 3.91746 3.92434 3.95153 4.96046 4.98223 4.99642 5.00724 5.01352 5.03748 5.05881 5.34645 5.36973 5.39942 5.42382 5.43275 5.45996 5.46952 5.61093 5.63453 5.64710 5.65499 5.67022 5.68881 5.69724 49.85868 49.88720 49.90386 49.91089 49.91716 49.93490 49.95056 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 -0.650419 0.361453 0.277012 0.310356 -0.694037 0.298526 -0.769306 0.416557 0.376554 0.305726 -0.591504 0.322661 -0.644423 0.333610 0.346262 -0.772381 0.424911 0.311862 -0.656547 0.372186 0.320940 -0.00000 3.0056 -1.8015 1.8792 3.9762 -44.0573 -38.2173 -50.0425 -10.3503 -1.5629 -6.4447 0.0484 5.8884 -5.9368 -10.3503 -1.5629 -6.4447 62.1508 -11.8014 32.6235 -1.9503 10.0780 -2.1280 1.3332 -11.0414 -7.8319 7.5408 -680.7903 -389.1364 -406.6750 -30.4986 13.5481 -83.2704 -31.3740 -27.1952 -58.4702 -197.9289 -225.0786 -146.3601 6.6992 -3.1488 -18.8173 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GALAPAGAR LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF42 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3232308 RMSD=2.902e-09 Dipole=0.5949959,1.2770036,0.6800653 Quadrupole=2.8951068,1.114158,-4.0092648,8.2566137,4.5891533,-0.8767775 PG=C01 [X(H14O7)] 0 -0.880419829 2.6811876189 -0.6919973401 0 0.0609378488 2.4285208139 -0.740340504 0 -0.9074385465 3.6350510023 -0.5786822796 0 -0.1517744431 -2.4241128511 0.5104081512 0 1.5862335947 1.4236303123 -0.5125528048 0 2.5014613277 1.6848357825 -0.6509334191 0 -1.7123712116 -1.5870949984 -0.4612633864 0 -1.8310651308 -0.7603160328 0.0736959863 0 1.5387238256 0.995917823 0.3735052297 0 -2.59157862 -1.9126445055 -0.6731442415 0 0.8076130895 -2.317644811 0.6282900978 0 1.080445917 -2.0623786532 -0.2781867396 0 0.7714858189 -1.07113363 -1.8498603932 0 -0.1866851151 -1.1413178157 -1.7044703307 0 0.9988517494 -0.1555655067 -1.6255470431 0 1.0556304249 0.0370420039 1.7728081819 0 1.007571556 -0.9089153773 1.440214732 0 1.4939688685 0.0188741008 2.6286480174 0 -1.6766346963 0.6397557984 1.029381646 0 -1.5575750147 1.430707463 0.4682228791 0 -0.8332523153 0.5425823225 1.501598622 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:-.8804,2.6812,-.692;.0609,2.4285,-.7403;-.9074,3.6351,-.5787;-.1518,-2.4241,.5104;1.5862,1.4236,-.5126;2.5015,1.6848,-.6509;-1.7124,-1.5871,-.4613;-1.8311,-.7603,.0737;1.5387,.9959,.3735;-2.5916,-1.9126,-.6731;.8076,-2.3176,.6283;1.0804,-2.0624,-.2782;.7715,-1.0711,-1.8499;-.1867,-1.1413,-1.7045;.9989,-.1556,-1.6255;1.0556,.037,1.7728;1.0076,-.9089,1.4402;1.494,.0189,2.6286;-1.6766,.6398,1.0294;-1.5576,1.4307,.4682;-.8333,.5426,1.5016; 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/ CONF42 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 395.3573334564 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) -0.0187426350 0.000000 0.975875 0.000000 0.960950 1.555507 0.000000 5.295356 5.015742 6.202468 0.000000 2.774532 1.840712 3.333640 4.344220 0.000000 3.525837 2.552884 3.927997 5.027110 0.961779 0.000000 4.354724 4.398600 5.285122 2.019952 4.466306 5.338342 0.000000 3.651570 3.796184 4.538495 2.403946 4.097712 5.027389 0.991884 0.000000 3.134914 2.340268 3.722284 3.817478 0.985035 1.565550 4.235376 3.811787 0.000000 4.902215 5.087836 5.798463 2.759536 5.348891 6.235496 0.961188 1.569717 5.158935 0.000000 5.438836 4.995674 6.311321 0.972448 3.988096 4.530495 2.840977 3.113755 3.402813 3.662275 0.000000 5.149530 4.628300 6.041745 1.507017 3.530298 4.024903 2.838880 3.208751 3.160364 3.696238 0.980458 0.000000 4.260206 3.739451 5.155856 2.872948 2.945514 3.467796 2.892052 3.251146 3.131247 3.661011 2.774225 1.883662 0.000000 4.014713 3.706024 4.959898 2.559779 3.338093 4.040200 2.017919 2.451739 3.444241 2.728020 2.795379 2.118551 0.971677 0.000000 3.528505 2.888040 4.370199 3.321529 2.019315 2.568031 3.279568 3.355828 2.369301 4.109208 3.129048 2.336231 0.969679 1.543837 0.000000 4.100617 3.608947 4.725338 3.018073 2.725260 3.268054 3.910336 3.443221 1.763766 4.804799 2.629826 2.935092 3.799016 3.875996 3.404283 0.000000 4.582541 4.097489 5.328305 2.122368 3.096598 3.651322 3.387275 3.153936 2.246860 4.292743 1.638207 2.070916 3.302521 3.371840 3.156978 1.003874 0.000000 4.873635 4.382928 5.397264 3.628167 3.442237 3.813938 4.733636 4.265064 2.458106 5.596811 3.151482 3.598931 4.665526 4.790257 4.286461 0.961734 1.584219 0.000000 2.786494 3.057900 3.485588 3.461477 3.693011 4.623001 2.679956 1.702171 3.300842 3.201635 3.883115 4.075875 4.148551 3.586937 3.852195 2.895034 3.126041 3.604979 0.000000 1.835307 2.252963 2.525434 4.103376 3.293251 4.218159 3.161493 2.242996 3.128111 3.681017 4.435074 4.440488 4.130042 3.635278 3.665440 3.236215 3.605354 3.996577 0.977077 0.000000 3.063939 3.063108 3.727792 3.201273 3.269092 4.130188 3.026748 2.175335 2.665404 3.721472 3.411159 3.689946 4.051116 3.678647 3.690942 1.974083 2.345047 2.638270 0.971455 1.543138 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:2.7813,.6946,-.4956;2.4629,-.2231,-.5894;3.7252,.6457,-.3222;-2.4311,.3258,.3619;1.3346,-1.6728,-.4732;1.5354,-2.6012,-.6239;-1.4191,1.8434,-.5057;-.6221,1.8843,.0833;.8552,-1.6165,.3855;-1.6639,2.7503,-.7096;-2.4042,-.6418,.4558;-2.1119,-.9089,-.4411;-1.0008,-.6344,-1.9373;-1.0087,.3221,-1.7663;-.1212,-.9369,-1.6635;-.1535,-1.0994,1.7367;-1.0697,-.9704,1.3474;-.2595,-1.5579,2.5755;.6978,1.5979,1.1192;1.5123,1.4339,.6051;.5078,.752,1.5575; 1.3611116 1.0006337 0.9155549 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= 3.77D-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 -535.323230797719 -535.323230798 1 5.336076679161e+02 -2.057001384652e+03 5.927318951167e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 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 7.1547 173.29 0.0252 0.000 35 36 0.69792 -535.060299665 2 Singlet-A 7.4538 166.34 0.0389 0.000 34 36 0.69493 3 Singlet-A 7.6999 161.02 0.0164 0.000 31 36 -0.43161 31 37 0.14028 32 36 0.45058 33 36 -0.24021 4 Singlet-A 7.7145 160.72 0.0462 0.000 31 36 -0.11875 32 36 0.21637 33 36 0.63802 5 Singlet-A 7.8202 158.54 0.0472 0.000 31 36 0.48753 32 36 0.43684 32 37 0.15974 6 Singlet-A 8.0415 154.18 0.0336 0.000 29 36 -0.16850 29 37 0.10439 30 36 0.64386 30 38 -0.11154 7 Singlet-A 8.1308 152.49 0.0263 0.000 29 36 -0.37515 30 36 -0.18531 35 37 0.45863 35 38 0.28808 8 Singlet-A 8.1948 151.30 0.0510 0.000 29 36 0.52105 35 37 0.33370 35 38 0.26524 9 Singlet-A 8.3242 148.94 0.0013 0.000 35 37 -0.38959 35 38 0.54575 35 39 -0.15415 10 Singlet-A 8.4066 147.48 0.0338 0.000 31 36 0.10248 31 38 -0.10115 32 36 0.14085 32 37 -0.16876 32 38 -0.19622 33 37 0.11736 33 38 0.15074 34 37 0.46185 34 38 0.29827 11 Singlet-A 8.4980 145.90 0.0123 0.000 31 38 0.10947 32 36 -0.10187 32 37 0.20601 32 38 0.20573 33 37 -0.20185 33 38 -0.13649 34 37 0.50763 34 38 -0.18502 12 Singlet-A 8.5572 144.89 0.0158 0.000 31 37 0.12650 32 38 0.22710 33 37 -0.12658 33 38 -0.15848 34 38 0.57816 13 Singlet-A 8.5889 144.35 0.0336 0.000 28 36 -0.14333 31 36 0.17433 31 37 0.32448 31 38 -0.24496 31 39 -0.26477 32 37 -0.22714 32 38 0.12172 32 39 0.18113 34 38 -0.13217 35 39 0.24460 14 Singlet-A 8.6270 143.72 0.0025 0.000 31 37 -0.14127 31 38 0.10193 31 39 0.10077 32 37 0.11147 35 38 0.15049 35 39 0.61746 15 Singlet-A 8.7348 141.94 0.0118 0.000 31 37 0.12335 32 37 0.29238 32 38 0.16364 33 37 0.55728 33 38 0.15792 16 Singlet-A 8.7891 141.07 0.0009 0.000 28 36 0.44133 31 39 -0.11934 32 38 0.23676 33 37 -0.10381 33 38 0.35003 34 39 -0.25018 17 Singlet-A 8.8653 139.85 0.0227 0.000 28 36 -0.38141 31 38 0.13830 32 38 0.10339 33 37 -0.20784 33 38 0.46378 33 39 -0.13625 34 39 0.10974 18 Singlet-A 8.8952 139.38 0.0023 0.000 28 36 0.23661 34 39 0.62370 19 Singlet-A 8.9754 138.14 0.0059 0.000 28 36 0.20026 31 37 0.40398 31 38 0.36317 31 39 0.16749 32 37 -0.27697 32 38 -0.11850 32 39 -0.14534 20 Singlet-A 9.0142 137.54 0.0075 0.000 30 36 -0.11787 30 37 0.33298 30 38 -0.23748 30 39 0.13854 31 37 0.22605 31 38 -0.19136 32 37 0.29169 32 38 -0.26285 33 37 -0.11766 PT1567.200S Mon Apr 24 08:16:33 2023 -19.15441 -19.14703 -19.13451 -19.12618 -19.11968 -19.11471 -19.10956 -1.04772 -1.03351 -1.02455 -1.01836 -1.00970 -0.99761 -0.99527 -0.57429 -0.55845 -0.54949 -0.54293 -0.52619 -0.52319 -0.51898 -0.44924 -0.43092 -0.41707 -0.40727 -0.39535 -0.38697 -0.36536 -0.34966 -0.34469 -0.32810 -0.32533 -0.32261 -0.31335 -0.30163 -0.00962 0.02630 0.03037 0.04019 0.07516 0.08980 0.09191 0.10305 0.10741 0.12821 0.13299 0.13985 0.15324 0.15908 0.16693 0.17356 0.17641 0.18102 0.19831 0.20277 0.21498 0.22091 0.22817 0.23510 0.23723 0.23886 0.25005 0.25385 0.25503 0.26094 0.26798 0.27139 0.27972 0.28770 0.31689 0.31810 0.35036 0.39279 0.41676 0.42385 0.44471 0.45744 0.49552 0.50648 0.51228 0.52570 0.54000 0.55442 0.56425 0.56515 0.58245 0.60274 0.61538 0.63093 0.63969 0.65079 0.88598 0.92130 0.93078 0.95154 0.96501 0.97682 0.97948 0.99167 1.00485 1.01763 1.02106 1.02346 1.03942 1.04780 1.05212 1.06915 1.07579 1.08566 1.09333 1.09695 1.14439 1.19018 1.24229 1.25653 1.26737 1.28227 1.29397 1.29710 1.31945 1.32890 1.34774 1.36319 1.38326 1.39873 1.40817 1.42764 1.45480 1.46236 1.47903 1.51808 1.54429 1.55229 1.56865 1.58497 1.58910 1.62100 1.64875 1.67902 1.69630 1.71236 1.74298 1.76310 1.77510 1.80355 1.82385 1.83818 2.00701 2.01610 2.02322 2.04548 2.11102 2.15479 2.18337 2.20317 2.27891 2.29362 2.29563 2.32123 2.37398 2.41289 2.45368 2.47238 2.49203 2.50411 2.61690 2.63483 2.64207 2.65808 2.69513 2.69797 2.73401 2.75287 2.82997 2.86689 3.05231 3.07030 3.07742 3.08693 3.10897 3.12029 3.13392 3.13734 3.14493 3.15391 3.16751 3.18312 3.19969 3.20727 3.27050 3.30952 3.31023 3.32359 3.34650 3.34841 3.38320 3.63333 3.67969 3.69764 3.70339 3.73258 3.75272 3.78787 3.87669 3.88791 3.89988 3.90891 3.91746 3.92434 3.95153 4.96046 4.98223 4.99642 5.00724 5.01352 5.03748 5.05881 5.34645 5.36973 5.39942 5.42382 5.43275 5.45996 5.46952 5.61093 5.63453 5.64710 5.65499 5.67022 5.68881 5.69724 49.85868 49.88720 49.90386 49.91089 49.91716 49.93490 49.95056 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 -0.650419 0.361453 0.277012 0.310356 -0.694037 0.298526 -0.769306 0.416557 0.376554 0.305726 -0.591504 0.322661 -0.644423 0.333610 0.346262 -0.772381 0.424911 0.311862 -0.656547 0.372186 0.320940 -0.00000 3.0056 -1.8015 1.8792 3.9762 -44.0573 -38.2173 -50.0425 -10.3503 -1.5629 -6.4447 0.0484 5.8884 -5.9368 -10.3503 -1.5629 -6.4447 62.1508 -11.8014 32.6235 -1.9503 10.0780 -2.1280 1.3332 -11.0414 -7.8319 7.5408 -680.7903 -389.1364 -406.6750 -30.4986 13.5481 -83.2704 -31.3740 -27.1952 -58.4702 -197.9289 -225.0786 -146.3601 6.6992 -3.1488 -18.8173 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GALAPAGAR LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF42 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3232308 RMSD=2.902e-09 PG=C01 [X(H14O7)] 0 -0.880419829 2.6811876189 -0.6919973401 0 0.0609378488 2.4285208139 -0.740340504 0 -0.9074385465 3.6350510023 -0.5786822796 0 -0.1517744431 -2.4241128511 0.5104081512 0 1.5862335947 1.4236303123 -0.5125528048 0 2.5014613277 1.6848357825 -0.6509334191 0 -1.7123712116 -1.5870949984 -0.4612633864 0 -1.8310651308 -0.7603160328 0.0736959863 0 1.5387238256 0.995917823 0.3735052297 0 -2.59157862 -1.9126445055 -0.6731442415 0 0.8076130895 -2.317644811 0.6282900978 0 1.080445917 -2.0623786532 -0.2781867396 0 0.7714858189 -1.07113363 -1.8498603932 0 -0.1866851151 -1.1413178157 -1.7044703307 0 0.9988517494 -0.1555655067 -1.6255470431 0 1.0556304249 0.0370420039 1.7728081819 0 1.007571556 -0.9089153773 1.440214732 0 1.4939688685 0.0188741008 2.6286480174 0 -1.6766346963 0.6397557984 1.029381646 0 -1.5575750147 1.430707463 0.4682228791 0 -0.8332523153 0.5425823225 1.501598622 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:-.8804,2.6812,-.692;.0609,2.4285,-.7403;-.9074,3.6351,-.5787;-.1518,-2.4241,.5104;1.5862,1.4236,-.5126;2.5015,1.6848,-.6509;-1.7124,-1.5871,-.4613;-1.8311,-.7603,.0737;1.5387,.9959,.3735;-2.5916,-1.9126,-.6731;.8076,-2.3176,.6283;1.0804,-2.0624,-.2782;.7715,-1.0711,-1.8499;-.1867,-1.1413,-1.7045;.9989,-.1556,-1.6255;1.0556,.037,1.7728;1.0076,-.9089,1.4402;1.494,.0189,2.6286;-1.6766,.6398,1.0294;-1.5576,1.4307,.4682;-.8333,.5426,1.5016; 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/ CONF42 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 441 A 399 A 399 560 441 35 35 395.3573334564 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) -0.0187426350 0.000000 0.975875 0.000000 0.960950 1.555507 0.000000 5.295356 5.015742 6.202468 0.000000 2.774532 1.840712 3.333640 4.344220 0.000000 3.525837 2.552884 3.927997 5.027110 0.961779 0.000000 4.354724 4.398600 5.285122 2.019952 4.466306 5.338342 0.000000 3.651570 3.796184 4.538495 2.403946 4.097712 5.027389 0.991884 0.000000 3.134914 2.340268 3.722284 3.817478 0.985035 1.565550 4.235376 3.811787 0.000000 4.902215 5.087836 5.798463 2.759536 5.348891 6.235496 0.961188 1.569717 5.158935 0.000000 5.438836 4.995674 6.311321 0.972448 3.988096 4.530495 2.840977 3.113755 3.402813 3.662275 0.000000 5.149530 4.628300 6.041745 1.507017 3.530298 4.024903 2.838880 3.208751 3.160364 3.696238 0.980458 0.000000 4.260206 3.739451 5.155856 2.872948 2.945514 3.467796 2.892052 3.251146 3.131247 3.661011 2.774225 1.883662 0.000000 4.014713 3.706024 4.959898 2.559779 3.338093 4.040200 2.017919 2.451739 3.444241 2.728020 2.795379 2.118551 0.971677 0.000000 3.528505 2.888040 4.370199 3.321529 2.019315 2.568031 3.279568 3.355828 2.369301 4.109208 3.129048 2.336231 0.969679 1.543837 0.000000 4.100617 3.608947 4.725338 3.018073 2.725260 3.268054 3.910336 3.443221 1.763766 4.804799 2.629826 2.935092 3.799016 3.875996 3.404283 0.000000 4.582541 4.097489 5.328305 2.122368 3.096598 3.651322 3.387275 3.153936 2.246860 4.292743 1.638207 2.070916 3.302521 3.371840 3.156978 1.003874 0.000000 4.873635 4.382928 5.397264 3.628167 3.442237 3.813938 4.733636 4.265064 2.458106 5.596811 3.151482 3.598931 4.665526 4.790257 4.286461 0.961734 1.584219 0.000000 2.786494 3.057900 3.485588 3.461477 3.693011 4.623001 2.679956 1.702171 3.300842 3.201635 3.883115 4.075875 4.148551 3.586937 3.852195 2.895034 3.126041 3.604979 0.000000 1.835307 2.252963 2.525434 4.103376 3.293251 4.218159 3.161493 2.242996 3.128111 3.681017 4.435074 4.440488 4.130042 3.635278 3.665440 3.236215 3.605354 3.996577 0.977077 0.000000 3.063939 3.063108 3.727792 3.201273 3.269092 4.130188 3.026748 2.175335 2.665404 3.721472 3.411159 3.689946 4.051116 3.678647 3.690942 1.974083 2.345047 2.638270 0.971455 1.543138 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:2.7813,.6946,-.4956;2.4629,-.2231,-.5894;3.7252,.6457,-.3222;-2.4311,.3258,.3619;1.3346,-1.6728,-.4732;1.5354,-2.6012,-.6239;-1.4191,1.8434,-.5057;-.6221,1.8843,.0833;.8552,-1.6165,.3855;-1.6639,2.7503,-.7096;-2.4042,-.6418,.4558;-2.1119,-.9089,-.4411;-1.0008,-.6344,-1.9373;-1.0087,.3221,-1.7663;-.1212,-.9369,-1.6635;-.1535,-1.0994,1.7367;-1.0697,-.9704,1.3474;-.2595,-1.5579,2.5755;.6978,1.5979,1.1192;1.5123,1.4339,.6051;.5078,.752,1.5575; 1.3611116 1.0006337 0.9155549 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= 2.64D-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 -535.328858848878 -535.344990510677 -0.016131661799 -535.345101129081 -0.000110618405 -535.345171849255 -0.000070720174 -535.345186649363 -0.000014800108 -535.345186903866 -0.000000254503 -535.345186945388 -0.000000041521 -535.345186950676 -0.000000005289 -535.345186950713 -0.000000000037 -535.345186951 9 5.335459622675e+02 -2.057086608029e+03 5.928568679891e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324223874 LenY= 11324028952 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. PT499.200S Mon Apr 24 08:17:36 2023 -19.15206 -19.14465 -19.13347 -19.12459 -19.11924 -19.11404 -19.10954 -1.04453 -1.03053 -1.02205 -1.01586 -1.00762 -0.99536 -0.99339 -0.57096 -0.55537 -0.54681 -0.54025 -0.52426 -0.52150 -0.51719 -0.44768 -0.42986 -0.41626 -0.40644 -0.39520 -0.38728 -0.36545 -0.34824 -0.34291 -0.32758 -0.32462 -0.32219 -0.31311 -0.30212 -0.00957 0.02575 0.02945 0.03968 0.07418 0.08896 0.09123 0.10374 0.10777 0.12832 0.13217 0.13893 0.15251 0.15791 0.16451 0.17150 0.17513 0.17983 0.19646 0.20056 0.21225 0.21740 0.22462 0.23196 0.23436 0.23710 0.24518 0.25146 0.25347 0.25766 0.26484 0.26770 0.27768 0.28452 0.30451 0.31302 0.34146 0.36991 0.39948 0.40859 0.42361 0.44061 0.45774 0.47507 0.48474 0.49591 0.50538 0.51697 0.52336 0.53205 0.54107 0.54633 0.55772 0.57187 0.58186 0.59175 0.60377 0.62415 0.64255 0.64891 0.66154 0.68257 0.69394 0.70857 0.72271 0.73005 0.74530 0.76572 0.79127 0.80304 0.81050 0.81827 0.82592 0.83332 0.84191 0.85830 0.87182 0.87480 0.88978 0.90672 0.91416 0.91887 0.92487 0.92805 0.94177 0.95251 0.95664 0.96720 0.98180 0.98950 0.99669 1.00809 1.02130 1.02500 1.04126 1.04876 1.05428 1.06686 1.07616 1.07801 1.09903 1.10117 1.11110 1.12859 1.13555 1.14285 1.15426 1.17107 1.19378 1.19466 1.21145 1.22197 1.22412 1.23864 1.25730 1.26426 1.27801 1.29032 1.31498 1.32771 1.33943 1.35670 1.36453 1.38308 1.39336 1.40123 1.41512 1.42791 1.46667 1.48877 1.49415 1.51026 1.52141 1.53408 1.55352 1.56149 1.57056 1.58694 1.63247 1.65381 1.66879 1.70033 1.71928 1.75314 1.77893 1.82937 1.85186 1.88495 1.89204 1.94816 1.95559 1.99734 2.01935 2.06564 2.07181 2.10599 2.13954 2.18331 2.21882 2.24344 2.28548 2.65972 2.67343 2.69320 2.70726 2.71485 2.73722 2.76861 2.80582 2.83798 2.86053 2.89024 2.93431 2.96634 2.98349 3.07638 3.10207 3.11910 3.16402 3.18548 3.20435 3.21848 3.23495 3.25087 3.26076 3.29218 3.31647 3.33168 3.33738 3.34931 3.36769 3.37906 3.38863 3.39826 3.40608 3.42427 3.43437 3.44614 3.45539 3.46013 3.48304 3.48820 3.49663 3.50136 3.51296 3.52737 3.53582 3.55145 3.58074 3.62227 3.75485 3.77158 3.82366 3.83194 3.87043 3.89966 3.92451 3.98462 4.01000 4.03136 4.04394 4.11249 4.12254 4.13688 4.14529 4.15746 4.19005 4.19235 4.23320 4.25290 4.29951 4.32520 4.33091 4.33877 4.35791 4.37198 4.38729 4.39937 4.61968 4.62669 4.63250 4.65184 4.69152 4.70919 4.72840 4.77940 4.82834 4.83659 4.84482 4.86634 4.87773 4.89176 5.02403 5.04053 5.06272 5.07499 5.09909 5.10827 5.13858 5.15272 5.15428 5.18402 5.19026 5.21729 5.22099 5.23228 5.23871 5.25858 5.26213 5.28415 5.29474 5.30161 5.32279 5.33688 5.34026 5.35351 5.36896 5.37115 5.39107 5.40987 5.43009 5.44581 5.46377 5.46624 5.48156 5.49243 5.50783 5.52105 5.54819 5.55983 5.58993 5.59103 5.60207 5.60430 5.61854 5.63150 5.64397 5.66798 5.70222 5.74007 5.74217 5.75951 5.77426 5.78016 5.79147 5.81393 5.85300 5.88202 6.89445 6.94237 6.95847 6.98525 6.99144 7.00180 7.00811 7.02181 7.04031 7.04937 7.06341 7.07405 7.09619 7.14375 14.33745 14.34362 14.35142 14.35718 14.37343 14.38407 14.39359 14.39786 14.40442 14.40610 14.41252 14.42378 14.43672 14.44290 14.44758 14.45988 14.46330 14.47147 14.47856 14.48689 14.49788 14.65011 14.66118 14.66338 14.67204 14.68936 14.69613 14.71965 15.02186 15.04081 15.06781 15.06894 15.09010 15.09563 15.10728 49.97749 49.99984 50.02047 50.03152 50.05527 50.05933 50.07326 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 -0.636046 0.380270 0.233164 0.274768 -0.656343 0.255439 -0.711512 0.463653 0.401312 0.262845 -0.598537 0.312810 -0.627910 0.307490 0.327813 -0.752321 0.487037 0.269596 -0.683763 0.382311 0.307924 -0.00000 2.8014 -1.7159 1.7567 3.7254 -43.6964 -38.0268 -49.4277 -9.6634 -1.4705 -6.0717 0.0206 5.6901 -5.7107 -9.6634 -1.4705 -6.0717 58.9035 -10.9204 31.3474 -1.7591 9.9135 -2.3738 0.7163 -11.1173 -7.7492 7.2436 -679.7507 -389.7103 -402.8282 -26.0638 12.3454 -80.0713 -29.1165 -24.6445 -55.8235 -195.8824 -222.8258 -144.4061 5.9791 -2.9950 -17.4900 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GALAPAGAR LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF42 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.345187 RMSD=9.655e-09 Dipole=0.5689272,1.191488,0.6362936 Quadrupole=2.8423512,1.0217736,-3.8641248,7.723866,4.3333165,-0.8300548 PG=C01 [X(H14O7)] 0 -0.880419829 2.6811876189 -0.6919973401 0 0.0609378488 2.4285208139 -0.740340504 0 -0.9074385465 3.6350510023 -0.5786822796 0 -0.1517744431 -2.4241128511 0.5104081512 0 1.5862335947 1.4236303123 -0.5125528048 0 2.5014613277 1.6848357825 -0.6509334191 0 -1.7123712116 -1.5870949984 -0.4612633864 0 -1.8310651308 -0.7603160328 0.0736959863 0 1.5387238256 0.995917823 0.3735052297 0 -2.59157862 -1.9126445055 -0.6731442415 0 0.8076130895 -2.317644811 0.6282900978 0 1.080445917 -2.0623786532 -0.2781867396 0 0.7714858189 -1.07113363 -1.8498603932 0 -0.1866851151 -1.1413178157 -1.7044703307 0 0.9988517494 -0.1555655067 -1.6255470431 0 1.0556304249 0.0370420039 1.7728081819 0 1.007571556 -0.9089153773 1.440214732 0 1.4939688685 0.0188741008 2.6286480174 0 -1.6766346963 0.6397557984 1.029381646 0 -1.5575750147 1.430707463 0.4682228791 0 -0.8332523153 0.5425823225 1.501598622