Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-solo/ CONF10 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:-.3348,-1.3355,.2872;-.7254,-1.6792,-.5476;.5503,-1.0199,.0335;.2066,1.8996,1.3189;-.0511,-.68,2.9699;.5183,-1.308,3.4164;-1.3977,1.2731,.1018;-2.3309,1.344,.3087;-.3034,-1.1019,2.1316;-1.1619,.3333,.2276;1.0338,1.5844,1.7073;.7453,.8723,2.3096;1.9157,.2088,-.3771;1.6997,.7958,.3954;2.8656,.0835,-.3751;-1.2016,-1.708,-2.2313;-.8282,-.8302,-2.4718;-.7952,-2.3409,-2.8247;-.0611,.7518,-2.4691;.7638,.645,-1.9723;-.6331,1.2222,-1.8474; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071334/Gau-24496.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071334/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF10/ #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/ CONF10 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 3 4 5 5 5 7 7 11 11 13 13 13 16 16 17 19 19 2 3 9 10 16 13 11 6 9 12 8 10 12 14 14 15 20 17 18 19 20 21 0.9837 0.9734 1.8594 1.8634 1.7499 1.8822 0.9667 0.9581 0.9717 1.8655 0.9585 0.9771 0.9762 1.6693 0.994 0.9581 2.0154 0.9837 0.9581 1.7582 0.9688 0.967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 2 2 2 3 3 9 1 1 6 6 9 8 1 4 4 12 5 3 3 3 14 14 15 2 2 17 17 17 20 13 1 1 1 1 1 1 2 3 5 5 5 7 9 11 11 11 12 13 13 13 13 13 13 16 16 16 19 19 19 20 3 9 10 9 10 10 16 13 9 12 12 10 5 12 14 14 11 14 15 20 15 20 20 17 18 18 20 21 21 19 104.6607 153.1805 96.2906 101.6839 96.025 85.797 158.4835 158.1546 105.7711 117.1696 99.6022 106.1566 156.145 103.4702 100.344 104.9562 162.0846 93.3422 129.3056 84.2219 106.9224 111.2874 126.6258 96.738 119.4337 106.0821 105.8473 100.3997 103.1498 156.4027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A31 A32 A33 A34 A35 A36 1 11 16 1 11 16 10 14 17 10 14 17 7 13 19 7 13 19 11 1 1 11 1 1 -1 -1 -1 -2 -2 -2 172.432 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 167.6733 165.5022 168.8265 178.2584 180.6711 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 3 9 10 2 9 10 2 3 9 2 3 10 1 1 1 1 1 6 12 6 9 4 14 4 4 4 12 12 12 3 14 15 2 2 18 18 17 21 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 16 16 16 16 19 19 2 2 2 3 3 3 7 7 7 9 9 9 16 16 13 13 13 9 9 12 12 12 12 13 13 13 13 13 13 20 20 20 19 19 19 19 20 20 16 16 16 13 13 13 8 8 8 5 5 5 17 18 14 15 20 1 1 11 11 5 5 3 15 20 3 15 20 19 19 19 20 21 20 21 13 13 -48.8482 142.2143 49.0833 105.4817 -79.5901 7.3471 75.4001 -179.6489 -78.0164 -159.2994 31.6277 -63.6668 1.4431 114.2077 44.9447 160.0716 -66.1317 -111.3047 10.6338 124.637 11.2664 54.5728 -50.2064 -71.7081 157.0099 10.724 33.9256 -97.3564 116.3577 30.9558 -60.3884 166.855 43.0173 -62.3311 -77.7008 176.9508 -59.6776 45.3341 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 364 245 395.4687218045 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 2.65D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 20 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00102 0.00157 0.00248 0.00572 0.00673 0.00800 0.00910 0.01239 0.01331 0.01788 0.01931 0.02372 0.02514 0.03184 0.03513 0.03964 0.04218 0.04686 0.04762 0.05286 0.05592 0.05671 0.05990 0.06223 0.06461 0.07025 0.07343 0.07923 0.08598 0.09078 0.10143 0.10360 0.11257 0.12411 0.13227 0.13761 0.16014 0.16632 0.17340 0.18879 0.20159 0.27573 0.39626 0.47180 0.47806 0.49270 0.50112 0.51881 0.52068 0.53306 0.54208 0.54652 0.54722 0.55885 0.55930 0.56131 0.63524 -8.23920256e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 1.85136 1.84588 3.47990 3.48020 3.42718 3.55054 1.83648 1.81545 1.84423 3.56425 1.81776 1.85655 1.84475 3.19350 1.88205 1.81671 3.69042 1.86242 1.81487 3.35578 1.83907 1.83509 1.82729 2.59871 1.75523 1.80207 1.74010 1.53343 2.64884 2.73566 1.86778 2.31098 1.78920 1.86155 2.66542 1.80686 1.77081 1.86258 2.73917 1.63995 2.29535 1.45565 1.87448 1.92320 2.18925 1.71016 2.38144 1.87519 1.87198 1.79357 1.80145 2.74370 2.94123 2.88101 2.83573 2.89861 3.05734 3.20676 -1.00885 2.59872 0.79005 1.99404 -1.38833 0.18379 1.31131 -3.12487 -1.32274 -2.71139 0.89303 -0.84294 0.16930 2.36716 0.74265 2.79327 -1.17536 -2.61645 -0.13422 2.55257 0.32734 0.88909 -0.97136 -1.19437 2.74324 0.23223 0.65527 -1.69030 2.08188 0.48299 -1.11939 2.88181 0.74879 -1.10119 -1.73723 2.69598 -1.04216 0.84445 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00004 -0.00001 -0.00006 0.00082 0.00055 0.00014 0.00001 0.00000 0.00002 0.00008 -0.00000 -0.00007 -0.00001 -0.00031 0.00002 -0.00001 0.00051 -0.00001 0.00000 0.00008 -0.00003 -0.00000 0.00001 -0.00001 0.00009 -0.00009 0.00002 0.00010 0.00006 0.00018 -0.00001 -0.00004 0.00010 0.00003 -0.00015 0.00003 -0.00006 0.00007 -0.00001 0.00006 -0.00034 -0.00017 0.00015 0.00009 0.00015 -0.00031 -0.00014 -0.00006 0.00003 0.00008 -0.00001 -0.00007 -0.00041 -0.00016 0.00019 -0.00031 -0.00003 -0.00007 -0.00016 0.00023 -0.00011 0.00014 -0.00005 0.00004 0.00062 0.00062 0.00053 -0.00026 0.00012 0.00008 0.00011 -0.00056 0.00001 0.00011 -0.00007 -0.00023 -0.00021 -0.00005 -0.00014 0.00005 0.00009 0.00005 0.00039 -0.00014 0.00005 0.00039 -0.00014 0.00014 0.00014 -0.00038 0.00015 0.00011 0.00062 0.00058 -0.00030 -0.00020 0.00001 0.00000 -0.00006 -0.00038 -0.00005 -0.00008 0.00001 -0.00001 0.00000 -0.00012 0.00000 0.00004 0.00001 -0.00010 0.00002 0.00000 0.00004 0.00001 -0.00001 -0.00026 0.00000 0.00001 0.00004 -0.00006 0.00007 -0.00000 0.00003 -0.00004 -0.00006 0.00014 0.00007 0.00009 0.00007 0.00003 -0.00009 -0.00005 -0.00007 0.00011 -0.00000 0.00005 -0.00012 -0.00012 0.00004 -0.00002 0.00013 0.00003 -0.00003 0.00010 0.00009 -0.00000 0.00003 -0.00004 -0.00005 -0.00012 -0.00009 -0.00006 0.00007 0.00005 -0.00009 -0.00001 -0.00002 0.00014 0.00008 0.00005 -0.00004 0.00001 0.00000 0.00005 0.00012 0.00010 0.00019 0.00036 -0.00013 -0.00010 -0.00011 -0.00044 -0.00022 0.00019 -0.00010 0.00011 0.00017 0.00005 0.00020 -0.00008 -0.00000 0.00014 -0.00014 0.00002 0.00001 -0.00018 0.00002 -0.00002 -0.00002 -0.00006 -0.00015 -0.00011 -0.00003 -0.00000 -0.00012 0.00044 0.00050 0.00006 0.00002 -0.00000 0.00002 -0.00003 0.00000 -0.00003 0.00000 -0.00040 0.00004 -0.00001 0.00055 0.00001 -0.00000 -0.00018 -0.00003 0.00001 0.00005 -0.00007 0.00016 -0.00009 0.00005 0.00006 0.00000 0.00032 0.00006 0.00005 0.00017 0.00006 -0.00024 -0.00002 -0.00013 0.00018 -0.00001 0.00011 -0.00046 -0.00029 0.00019 0.00007 0.00029 -0.00029 -0.00017 0.00003 0.00012 0.00008 0.00002 -0.00011 -0.00046 -0.00028 0.00010 -0.00037 0.00004 -0.00002 -0.00025 0.00022 -0.00014 0.00028 0.00003 0.00008 0.00058 0.00063 0.00054 -0.00021 0.00024 0.00018 0.00030 -0.00020 -0.00013 0.00001 -0.00018 -0.00067 -0.00042 0.00014 -0.00024 0.00016 0.00025 0.00010 0.00059 -0.00022 0.00005 0.00053 -0.00027 0.00016 0.00016 -0.00056 0.00017 0.00009 0.00060 0.00052 -0.00044 -0.00030 1.85133 1.84587 3.47978 3.48064 3.42768 3.55060 1.83651 1.81545 1.84425 3.56421 1.81776 1.85652 1.84475 3.19310 1.88209 1.81670 3.69097 1.86243 1.81487 3.35560 1.83904 1.83510 1.82733 2.59865 1.75539 1.80197 1.74015 1.53349 2.64884 2.73598 1.86784 2.31104 1.78937 1.86162 2.66518 1.80684 1.77068 1.86276 2.73916 1.64006 2.29489 1.45536 1.87467 1.92327 2.18954 1.70987 2.38127 1.87522 1.87210 1.79366 1.80147 2.74359 2.94077 2.88073 2.83583 2.89824 3.05737 3.20673 -1.00909 2.59894 0.78991 1.99431 -1.38830 0.18387 1.31190 -3.12424 -1.32221 -2.71160 0.89327 -0.84276 0.16960 2.36695 0.74252 2.79328 -1.17554 -2.61712 -0.13464 2.55271 0.32709 0.88925 -0.97111 -1.19427 2.74383 0.23202 0.65532 -1.68977 2.08160 0.48315 -1.11923 2.88125 0.74896 -1.10110 -1.73663 2.69650 -1.04261 0.84415 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000007 0.001113 0.000294 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.099206e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 3 4 5 5 5 7 7 11 11 13 13 13 16 16 17 19 19 2 3 9 10 16 13 11 6 9 12 8 10 12 14 14 15 20 17 18 19 20 21 0.9797 0.9768 1.8415 1.8416 1.8136 1.8789 0.9718 0.9607 0.9759 1.8861 0.9619 0.9824 0.9762 1.6899 0.9959 0.9614 1.9529 0.9856 0.9604 1.7758 0.9732 0.9711 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 2 2 2 3 3 9 1 1 6 6 9 8 1 4 4 12 5 3 3 3 14 14 15 2 2 17 17 17 20 13 1 1 1 1 1 1 2 3 5 5 5 7 9 11 11 11 12 13 13 13 13 13 13 16 16 16 19 19 19 20 3 9 10 9 10 10 16 13 9 12 12 10 5 12 14 14 11 14 15 20 15 20 20 17 18 18 20 21 21 19 104.6958 148.8954 100.5671 103.2508 99.7003 87.8592 151.7675 156.7417 107.0158 132.4097 102.5135 106.6592 152.7173 103.5256 101.4599 106.7179 156.9428 93.9623 131.5136 83.4027 107.3996 110.1912 125.4349 97.9847 136.4465 107.4403 107.2567 102.7642 103.2157 157.2022 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A31 A32 A33 A34 A35 1 11 16 1 11 10 14 17 10 14 7 13 19 7 13 11 1 1 11 1 -1 -1 -1 -2 -2 168.5202 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 165.0699 162.4756 166.0781 175.1725 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 3 9 10 2 9 10 2 3 9 2 3 10 1 1 1 1 1 6 12 6 9 4 14 4 4 4 12 12 12 3 14 15 2 2 18 18 17 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 16 16 16 16 19 2 2 2 3 3 3 7 7 7 9 9 9 16 16 13 13 13 9 9 12 12 12 12 13 13 13 13 13 13 20 20 20 19 19 19 19 20 16 16 16 13 13 13 8 8 8 5 5 5 17 18 14 15 20 1 1 11 11 5 5 3 15 20 3 15 20 19 19 19 20 21 20 21 13 -57.8026 148.8955 45.2664 114.2498 -79.5454 10.5303 75.1328 -179.0418 -75.7876 -155.3512 51.1667 -48.2969 9.7001 135.6282 42.5508 160.0424 -67.3429 -149.9116 -7.69 146.2516 18.7549 50.9411 -55.6548 -68.4325 157.1761 13.306 37.5443 -96.8471 119.2828 27.6735 -64.1364 165.1158 42.9025 -63.0935 -99.5358 154.4682 -59.7116 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0193870426 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:-.3348,-1.3355,.2872;-.7254,-1.6792,-.5476;.5503,-1.0199,.0335;.2066,1.8996,1.3189;-.0511,-.68,2.9699;.5183,-1.308,3.4164;-1.3977,1.2731,.1018;-2.3309,1.344,.3087;-.3034,-1.1019,2.1316;-1.1619,.3333,.2276;1.0338,1.5844,1.7073;.7454,.8723,2.3096;1.9157,.2088,-.3771;1.6997,.7958,.3954;2.8656,.0835,-.3751;-1.2016,-1.708,-2.2313;-.8282,-.8302,-2.4718;-.7952,-2.3409,-2.8247;-.0611,.7518,-2.4692;.7638,.645,-1.9723;-.6331,1.2221,-1.8474; 0.000000 0.983721 0.000000 0.973376 1.549147 0.000000 3.438508 4.142545 3.208453 0.000000 2.776092 3.718322 3.016561 3.073556 0.000000 3.243508 4.171118 3.395319 3.845219 0.958125 0.000000 2.822917 3.096813 3.009561 2.108847 3.722026 4.617299 0.000000 3.341301 3.528575 3.737007 2.787082 4.046686 4.980831 0.958486 0.000000 1.859410 2.773064 2.266698 3.151160 0.971738 1.538956 3.310295 3.662768 0.000000 1.863405 2.200384 2.191004 2.348839 3.127362 3.960437 0.977126 1.547479 2.534127 0.000000 3.523577 4.339474 3.133386 0.966721 2.810439 3.398915 2.930268 3.651703 3.030576 2.928473 0.000000 3.182929 4.103310 2.966344 1.525495 1.865499 2.455691 3.102775 3.699881 2.242571 2.874484 0.976186 0.000000 2.809083 3.251014 1.882156 2.942210 3.982524 4.317860 3.512968 4.448915 3.596696 3.138948 2.648619 3.004708 0.000000 2.948401 3.591085 2.179151 2.073785 3.445426 3.866242 3.147622 4.068580 3.260065 2.903549 1.669288 2.140225 0.994008 0.000000 3.563022 4.004060 2.597139 3.638449 4.503241 4.671378 4.451777 5.390736 4.210934 4.080022 3.153553 3.510728 0.958110 1.568583 0.000000 2.689378 1.749899 2.944755 5.253674 5.425121 5.917266 3.790630 4.128118 4.495423 3.195990 5.599036 5.573826 4.102350 4.645994 4.816304 0.000000 2.847971 2.105659 2.865798 4.784560 5.498923 6.059070 3.372241 3.836198 4.641207 2.958365 5.173271 5.313778 3.605067 4.153905 4.344599 0.983720 0.000000 3.302588 2.372305 3.424147 6.012903 6.073678 6.460957 4.689245 5.074956 5.132501 4.074611 6.268406 6.249727 4.454293 5.141237 5.027932 0.958081 1.551704 0.000000 3.468323 3.169144 3.126642 3.967135 5.624322 6.262434 2.944207 3.635838 4.966093 2.942727 4.397152 4.847772 2.929034 3.362694 3.660189 2.721740 1.758222 3.198462 0.000000 3.199174 3.106350 2.615468 3.566000 5.181189 5.736948 3.060811 3.907506 4.586164 2.940265 3.807252 4.287936 2.015433 2.550419 2.698883 3.076717 2.227168 3.474572 0.968825 0.000000 3.344674 3.180531 3.156707 3.345008 5.211776 5.952693 2.094452 2.747033 4.619766 2.318498 3.942795 4.393467 3.112071 3.263961 3.962918 3.009337 2.154096 3.698194 0.966951 1.516528 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:.0636,1.3373,-.4139;1.0178,1.5696,-.3562;.0331,.5667,-1.0078;-1.6737,-1.2795,.9854;-2.684,1.4397,-.0306;-3.123,1.8014,-.8016;-.0119,-.3255,1.8661;-.0002,.139,2.7045;-1.7444,1.6664,-.131;-.0058,.3637,1.1734;-2.1794,-1.3184,.1625;-2.5459,-.4175,.078;-.1394,-1.2349,-1.5247;-.9368,-1.3839,-.9502;-.3433,-1.6024,-2.3857;2.7391,1.3398,-.1408;2.7091,.3664,-.0019;3.3296,1.4841,-.8813;2.2174,-1.308,.2129;1.5688,-1.4848,-.4846;1.6709,-1.2289,1.0067; 1.6274935 0.9093903 0.8001893 -19.14289 -19.14117 -19.13583 -19.12992 -19.12984 -19.12505 -19.12491 -1.04281 -1.03187 -1.02844 -1.02761 -1.01686 -1.01218 -1.00521 -0.56518 -0.55706 -0.55518 -0.54558 -0.53279 -0.53260 -0.53153 -0.45087 -0.42107 -0.41862 -0.41693 -0.40414 -0.39431 -0.37563 -0.34188 -0.34087 -0.33526 -0.33243 -0.32640 -0.32040 -0.31729 -0.00677 0.02841 0.03024 0.03749 0.07571 0.08374 0.09423 0.10652 0.11142 0.11947 0.13225 0.14551 0.15921 0.16408 0.16676 0.17153 0.17865 0.18170 0.18648 0.19671 0.21089 0.21250 0.21944 0.21989 0.22639 0.23032 0.24415 0.24676 0.25273 0.26233 0.27211 0.27480 0.28279 0.29515 0.31941 0.33907 0.36717 0.38765 0.40103 0.43992 0.45200 0.49109 0.49307 0.50271 0.51994 0.52776 0.53252 0.54056 0.55331 0.56468 0.57777 0.58867 0.59892 0.60866 0.62022 0.66130 0.91105 0.91346 0.94239 0.95688 0.96581 0.97817 0.98246 0.98417 0.99691 1.01110 1.01450 1.03557 1.04075 1.05059 1.05410 1.06874 1.07351 1.08061 1.10468 1.12014 1.15038 1.19375 1.23873 1.24867 1.25790 1.26394 1.27890 1.29209 1.30580 1.31127 1.32545 1.34030 1.39219 1.40038 1.41229 1.42368 1.43843 1.45578 1.47114 1.48978 1.52039 1.52906 1.56612 1.58186 1.60624 1.62390 1.65693 1.67067 1.69444 1.71134 1.71887 1.75608 1.77554 1.77920 1.82892 1.84819 2.01431 2.01654 2.02249 2.03990 2.10893 2.11280 2.17279 2.23165 2.25597 2.27249 2.32214 2.34184 2.39622 2.42310 2.45856 2.49003 2.50628 2.52124 2.62760 2.63239 2.65100 2.67207 2.69391 2.71210 2.73936 2.78152 2.80325 2.84058 3.06355 3.06598 3.07687 3.10222 3.10543 3.11297 3.11880 3.13876 3.14444 3.15626 3.15880 3.17476 3.20124 3.21485 3.28911 3.30439 3.30634 3.32111 3.35144 3.35955 3.36695 3.66963 3.69097 3.69254 3.70220 3.72700 3.74773 3.77438 3.88658 3.89033 3.90885 3.91255 3.93201 3.94089 3.96863 4.97609 4.98542 4.99505 5.00618 5.01983 5.03521 5.07938 5.34764 5.37685 5.38020 5.41181 5.42990 5.44255 5.49873 5.63064 5.64005 5.64644 5.65530 5.66790 5.69014 5.70653 49.85435 49.86922 49.88733 49.89664 49.91803 49.93272 49.97572 1-A. -0.1707 1.1693 -2.1848 2.4839 -52.4605 -51.7767 -34.8578 -0.5146 0.5941 0.1762 -6.0955 -5.4117 11.5072 -0.5146 0.5941 0.1762 5.5424 4.2392 2.7491 -5.0383 27.0249 -34.4881 -0.9959 -3.8348 -13.3472 0.4848 -1024.6992 -498.3244 -201.1934 0.8776 -9.4887 -10.1070 -2.9641 7.5331 35.7718 -284.5188 -195.8126 -107.7189 -54.3796 5.8676 5.4264 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:-.2708,-1.3113,.2885;-.6466,-1.749,-.5033;.6146,-1.009,.0078;.1497,1.8556,1.253;-.0369,-.6547,2.9441;.233,-1.2947,3.6078;-1.384,1.2445,.1198;-2.3107,1.3557,.3525;-.2098,-1.1514,2.122;-1.1737,.2933,.2477;1.0026,1.614,1.6513;.7637,.9286,2.3041;1.9631,.2305,-.4109;1.7597,.8187,.3666;2.9189,.1398,-.4605;-1.1611,-1.7377,-2.2424;-.7775,-.8652,-2.493;-1.0681,-2.3212,-2.9995;-.0511,.7523,-2.3948;.7876,.6632,-1.9091;-.6277,1.2083,-1.7604; 0.000000 0.979696 0.000000 0.976795 1.549022 0.000000 3.337081 4.088031 3.157979 0.000000 2.745531 3.667952 3.028473 3.032520 0.000000 3.357336 4.228610 3.631383 3.934007 0.960695 0.000000 2.792727 3.145318 3.014196 2.002447 3.660311 4.607354 0.000000 3.358266 3.625052 3.777363 2.667304 3.991052 4.908369 0.961918 0.000000 1.841484 2.727690 2.273718 3.150644 0.975923 1.556949 3.335805 3.718960 0.000000 1.841644 2.239019 2.225308 2.280934 3.075952 3.973739 0.982443 1.559590 2.555259 0.000000 3.469229 4.321056 3.119534 0.971824 2.810460 3.588961 2.859656 3.568139 3.055943 2.906933 0.000000 3.185929 4.128015 3.008293 1.530088 1.886118 2.631440 3.079543 3.666544 2.303805 2.895866 0.976199 0.000000 2.802947 3.276800 1.878866 2.949217 4.004901 4.633484 3.537358 4.484898 3.612031 3.205838 2.662497 3.049119 0.000000 2.943789 3.624946 2.186466 2.110188 3.470142 4.159626 3.181991 4.105714 3.292682 2.982474 1.689928 2.181267 0.995938 0.000000 3.583397 4.035095 2.617010 3.680810 4.578072 5.081592 4.480171 5.430292 4.257374 4.156275 3.210086 3.593043 0.961362 1.577572 0.000000 2.716554 1.813583 2.957597 5.181478 5.416271 6.030237 3.810933 4.198124 4.505158 3.213417 5.574535 5.611136 4.121721 4.676868 4.831789 0.000000 2.862195 2.181045 2.865746 4.721694 5.491280 6.198744 3.412499 3.921684 4.658553 3.001763 5.146756 5.348359 3.611948 4.177305 4.336349 0.985551 0.000000 3.530805 2.595385 3.687440 6.083778 6.258349 6.811953 4.748058 5.128308 5.323070 4.170323 6.434480 6.484237 4.732858 5.402413 5.329054 0.960389 1.568763 0.000000 3.392151 3.192009 3.052549 3.816308 5.521202 6.348387 2.888360 3.608041 4.904187 2.907610 4.268878 4.772317 2.874888 3.302842 3.596835 2.730487 1.775801 3.293346 0.000000 3.138146 3.138719 2.549662 3.439162 5.096074 5.880213 3.028264 3.897930 4.531823 2.938619 3.691410 4.221666 1.952884 2.479570 2.629630 3.110049 2.264051 3.679467 0.973193 0.000000 3.267024 3.213464 3.096203 3.178621 5.094280 5.985218 2.026959 2.705275 4.562433 2.273292 3.802817 4.305143 3.080465 3.221085 3.925485 3.032501 2.204196 3.766538 0.971087 1.523885 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:.0655,1.2866,-.4737;.9968,1.5907,-.4679;.0639,.5044,-1.0588;-1.6168,-1.1793,1.0181;-2.6494,1.4449,-.0969;-3.2068,2.0216,-.6257;-.0574,-.2453,1.8582;-.088,.2115,2.7042;-1.7238,1.6831,-.294;-.0264,.4492,1.164;-2.1408,-1.3022,.2089;-2.561,-.4313,.0746;-.1116,-1.3098,-1.5148;-.9274,-1.4419,-.959;-.2659,-1.7425,-2.3593;2.7649,1.3181,-.17;2.73,.3447,-.02;3.5858,1.5092,-.6303;2.1273,-1.297,.2886;1.4913,-1.5084,-.417;1.5614,-1.1748,1.0682; 1.6250562 0.9216962 0.8108782 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 2.86D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 -6.71598419e-02 4.60024041e-01 -8.59583915e-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 -0.002129486 0.002611575 0.002080568 -0.000075237 -0.001399046 0.000555889 0.002817588 -0.000165406 -0.001093237 -0.003385577 0.001793673 -0.001055020 0.000271252 0.004608258 0.000413601 0.001153745 -0.002821270 0.002474808 0.004257725 0.002705554 -0.001869641 -0.003480700 0.000719289 0.000851740 -0.000962646 -0.002803580 -0.003371024 -0.000175458 -0.003979237 0.001112814 0.001816756 0.000059742 -0.000889844 -0.001055446 -0.000883998 0.002338131 -0.003760862 -0.001365555 -0.002686660 0.001125412 0.001283627 0.001585573 0.003404026 -0.000306827 -0.000488427 -0.001566102 -0.000443268 0.002278778 0.001046737 0.001679061 -0.002013782 0.000207120 -0.002611947 -0.002900168 -0.001133326 -0.001742754 -0.001959969 0.003578608 0.000185141 0.002091283 -0.001954129 0.002876968 0.002544587 0.004608258 0.002132259 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.323174570413 -535.323174885357 -0.000000314944 -535.323174886097 -0.000000000741 -535.323174889262 -0.000000003165 -535.323174889493 -0.000000000231 -535.323174889497 -0.000000000005 -535.323174889 6 5.336053601091e+02 -2.059422286353e+03 5.939336775555e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3716.500S Mon Apr 24 05:11:35 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 -0.762000 0.433252 0.344552 0.307707 -0.624563 0.264666 -0.664333 0.284599 0.358863 0.345043 -0.631234 0.369351 -0.762940 0.398318 0.312644 -0.660676 0.378405 0.270247 -0.608662 0.339344 0.307417 -0.00000 -19.14222 -19.14018 -19.13264 -19.13193 -19.12479 -19.11925 -19.11676 -1.03977 -1.02841 -1.02370 -1.02057 -1.01198 -1.00506 -0.99931 -0.56452 -0.55577 -0.55408 -0.54251 -0.53017 -0.52574 -0.52390 -0.44906 -0.41803 -0.41606 -0.41365 -0.39775 -0.38756 -0.36792 -0.33948 -0.33823 -0.33425 -0.32978 -0.32172 -0.31525 -0.31157 -0.00337 0.03000 0.03252 0.03850 0.07703 0.08665 0.09259 0.11053 0.11551 0.11979 0.13419 0.14552 0.15908 0.16820 0.17355 0.17709 0.17878 0.18561 0.18906 0.20061 0.21373 0.21817 0.22374 0.22782 0.23066 0.23661 0.24393 0.24768 0.25022 0.25565 0.26556 0.27560 0.27958 0.28292 0.31257 0.34514 0.36329 0.39139 0.40464 0.44325 0.45941 0.49526 0.49706 0.51218 0.52264 0.52433 0.53347 0.54536 0.55684 0.56595 0.57872 0.59443 0.59972 0.60950 0.61694 0.64731 0.90842 0.91488 0.94703 0.95812 0.96753 0.97645 0.99013 0.99342 0.99550 1.00597 1.01845 1.02947 1.04570 1.05043 1.05509 1.05895 1.06997 1.08512 1.10227 1.13285 1.16199 1.20408 1.23950 1.24965 1.26781 1.27117 1.29210 1.30744 1.32432 1.33007 1.34051 1.36581 1.37616 1.39400 1.41120 1.42665 1.43799 1.45754 1.47255 1.48857 1.50612 1.53805 1.56376 1.59115 1.61053 1.62554 1.65944 1.68046 1.71411 1.72599 1.73771 1.77682 1.78859 1.80370 1.83519 1.86005 2.01238 2.01559 2.02793 2.04006 2.13135 2.15450 2.18317 2.22908 2.25984 2.28596 2.31887 2.33678 2.36958 2.41028 2.45297 2.45664 2.47444 2.49082 2.61234 2.62416 2.64295 2.66244 2.70563 2.71389 2.74710 2.76884 2.80036 2.84066 3.06021 3.06448 3.07911 3.10493 3.10740 3.11514 3.12242 3.13390 3.14120 3.16132 3.17088 3.17301 3.20081 3.20963 3.28938 3.30978 3.31908 3.32407 3.34486 3.35326 3.37187 3.67174 3.69125 3.69584 3.71077 3.72631 3.74582 3.77084 3.88296 3.89778 3.90743 3.91649 3.93384 3.93851 3.97299 4.96032 4.97395 4.98820 5.00754 5.03052 5.04142 5.07810 5.35149 5.37265 5.37947 5.41438 5.43342 5.44742 5.49715 5.62212 5.63751 5.63939 5.64495 5.66012 5.67495 5.68476 49.85292 49.86882 49.88959 49.89855 49.92262 49.93381 49.98027 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 -0.715906 0.403716 0.337453 0.303978 -0.647866 0.287474 -0.664939 0.286020 0.351672 0.341336 -0.598729 0.346117 -0.752770 0.383065 0.316113 -0.673738 0.371640 0.284797 -0.600319 0.334567 0.306319 -0.00000 -5.03242078e-02 7.11588889e-01 -6.68235130e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1279 1.8087 -1.6985 2.4845 -48.0212 -48.9359 -36.4019 -1.4451 0.2966 1.9284 -3.5682 -4.4829 8.0511 -1.4451 0.2966 1.9284 15.0689 10.9066 5.7940 -9.2561 39.0000 -28.4371 -2.3466 -6.4569 -15.0994 1.2483 -883.6149 -479.0426 -206.9678 1.0552 -13.6427 -24.6946 2.9987 3.9180 41.6569 -248.0143 -211.4795 -107.4971 -41.5301 9.1632 2.9442 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3231749 4.841E-9 1.243E-5 4.1177238,-2.1071139,-2.0106098,-4.0247175,-1.1384575,-0.1810537 C01[X(H14O7)] 0.1988717 -0.9331773 0.2122726 -0.000004209 0.000005313 -0.000009595 0.000009986 -0.000013927 0.000006434 -0.000008500 0.000026952 -0.000001112 -0.000007383 0.000001137 -0.000004865 0.000013868 0.000003954 -0.000009530 -0.000003265 0.000007070 0.000004425 -0.000005852 0.000009418 0.000000892 -0.000001502 0.000003051 0.000002656 -0.000004376 -0.000017826 -0.000003716 0.000008821 -0.000021033 0.000002203 0.000032594 -0.000020136 -0.000006867 -0.000022877 0.000005677 0.000014804 0.000021323 0.000006526 -0.000011059 -0.000013220 0.000022799 0.000008891 -0.000001166 -0.000019181 0.000011534 -0.000006761 0.000007443 -0.000026876 0.000003991 0.000023254 0.000008841 -0.000001874 -0.000010558 0.000012146 -0.000000269 -0.000025661 0.000010942 -0.000009835 0.000004603 -0.000013288 0.000000505 0.000001126 0.000003141 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:-.2708,-1.3113,.2885;-.6466,-1.749,-.5033;.6146,-1.009,.0078;.1497,1.8556,1.253;-.0369,-.6547,2.9441;.233,-1.2947,3.6078;-1.384,1.2445,.1198;-2.3107,1.3557,.3525;-.2098,-1.1514,2.122;-1.1737,.2933,.2477;1.0026,1.614,1.6513;.7637,.9286,2.3041;1.9631,.2305,-.4109;1.7597,.8187,.3666;2.9189,.1398,-.4605;-1.1611,-1.7377,-2.2424;-.7775,-.8652,-2.493;-1.0681,-2.3212,-2.9995;-.0511,.7523,-2.3948;.7876,.6632,-1.9091;-.6277,1.2083,-1.7604; Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-solo/ CONF10 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:-.2708,-1.3113,.2885;-.6466,-1.749,-.5033;.6146,-1.009,.0078;.1497,1.8556,1.253;-.0369,-.6547,2.9441;.233,-1.2947,3.6078;-1.384,1.2445,.1198;-2.3107,1.3557,.3525;-.2098,-1.1514,2.122;-1.1737,.2933,.2477;1.0026,1.614,1.6513;.7637,.9286,2.3041;1.9631,.2305,-.4109;1.7597,.8187,.3666;2.9189,.1398,-.4605;-1.1611,-1.7377,-2.2424;-.7775,-.8652,-2.493;-1.0681,-2.3212,-2.9995;-.0511,.7523,-2.3948;.7876,.6632,-1.9091;-.6277,1.2083,-1.7604; Optimization 7H2O-solo/ CONF10 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/CONF10/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 3 4 5 5 5 7 7 11 11 13 13 13 16 16 17 19 19 2 3 9 10 16 13 11 6 9 12 8 10 12 14 14 15 20 17 18 19 20 21 0.9797 0.9768 1.8415 1.8416 1.8136 1.8789 0.9718 0.9607 0.9759 1.8861 0.9619 0.9824 0.9762 1.6899 0.9959 0.9614 1.9529 0.9856 0.9604 1.7758 0.9732 0.9711 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 2 2 2 3 3 9 1 1 6 6 9 8 1 4 4 12 5 3 3 3 14 14 15 2 2 17 17 17 20 13 1 1 1 1 1 1 2 3 5 5 5 7 9 11 11 11 12 13 13 13 13 13 13 16 16 16 19 19 19 20 3 9 10 9 10 10 16 13 9 12 12 10 5 12 14 14 11 14 15 20 15 20 20 17 18 18 20 21 21 19 104.6958 148.8954 100.5671 103.2508 99.7003 87.8592 151.7675 156.7417 107.0158 132.4097 102.5135 106.6592 152.7173 103.5256 101.4599 106.7179 156.9428 93.9623 131.5136 83.4027 107.3996 110.1912 125.4349 97.9847 136.4465 107.4403 107.2567 102.7642 103.2157 157.2022 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A31 A32 A33 A34 A35 A36 1 11 16 1 11 16 10 14 17 10 14 17 7 13 19 7 13 19 11 1 1 11 1 1 -1 -1 -1 -2 -2 -2 168.5202 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 165.0699 162.4756 166.0781 175.1725 183.7336 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 3 9 10 2 9 10 2 3 9 2 3 10 1 1 1 1 1 6 12 6 9 4 14 4 4 4 12 12 12 3 14 15 2 2 18 18 17 21 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 16 16 16 16 19 19 2 2 2 3 3 3 7 7 7 9 9 9 16 16 13 13 13 9 9 12 12 12 12 13 13 13 13 13 13 20 20 20 19 19 19 19 20 20 16 16 16 13 13 13 8 8 8 5 5 5 17 18 14 15 20 1 1 11 11 5 5 3 15 20 3 15 20 19 19 19 20 21 20 21 13 13 -57.8026 148.8955 45.2664 114.2498 -79.5454 10.5303 75.1328 -179.0418 -75.7876 -155.3512 51.1667 -48.2969 9.7001 135.6282 42.5508 160.0424 -67.3429 -149.9116 -7.69 146.2516 18.7549 50.9411 -55.6548 -68.4325 157.1761 13.306 37.5443 -96.8471 119.2828 27.6735 -64.1364 165.1158 42.9025 -63.0935 -99.5358 154.4682 -59.7116 48.3837 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00055 0.00060 0.00066 0.00091 0.00111 0.00145 0.00176 0.00277 0.00284 0.00296 0.00464 0.00543 0.00818 0.00833 0.00994 0.01040 0.01172 0.01239 0.01357 0.01379 0.01473 0.01584 0.01601 0.01788 0.01838 0.01903 0.02053 0.02211 0.02265 0.02686 0.02885 0.03176 0.04041 0.05202 0.05802 0.06066 0.07032 0.07523 0.08020 0.08657 0.13978 0.21561 0.29612 0.41330 0.41482 0.45572 0.45765 0.47124 0.47697 0.48361 0.49114 0.49388 0.49976 0.54195 0.54232 0.54478 0.54558 Angle between quadratic step and forces= 60.57 degrees. 1 2 3 0.00112901 0.00000298 0.00000000 0.00000407 0.00000117 0.00000117 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 1.85136 1.84588 3.47990 3.48020 3.42718 3.55054 1.83648 1.81545 1.84423 3.56425 1.81776 1.85655 1.84475 3.19350 1.88205 1.81671 3.69042 1.86242 1.81487 3.35578 1.83907 1.83509 1.82729 2.59871 1.75523 1.80207 1.74010 1.53343 2.64884 2.73566 1.86778 2.31098 1.78920 1.86155 2.66542 1.80686 1.77081 1.86258 2.73917 1.63995 2.29535 1.45565 1.87448 1.92320 2.18925 1.71016 2.38144 1.87519 1.87198 1.79357 1.80145 2.74370 2.94123 2.88101 2.83573 2.89861 3.05734 3.20676 -1.00885 2.59872 0.79005 1.99404 -1.38833 0.18379 1.31131 -3.12487 -1.32274 -2.71139 0.89303 -0.84294 0.16930 2.36716 0.74265 2.79327 -1.17536 -2.61645 -0.13422 2.55257 0.32734 0.88909 -0.97136 -1.19437 2.74324 0.23223 0.65527 -1.69030 2.08188 0.48299 -1.11939 2.88181 0.74879 -1.10119 -1.73723 2.69598 -1.04216 0.84445 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00009 0.00007 -0.00109 0.00053 -0.00143 0.00002 -0.00002 0.00002 -0.00088 -0.00000 0.00009 0.00003 -0.00045 0.00007 -0.00001 0.00206 0.00004 -0.00001 -0.00074 -0.00010 0.00004 0.00014 -0.00042 0.00089 -0.00017 -0.00095 0.00058 -0.00014 0.00226 0.00029 0.00120 0.00108 0.00010 -0.00143 -0.00009 -0.00006 0.00033 0.00012 -0.00018 -0.00331 -0.00077 0.00004 0.00036 0.00307 -0.00074 -0.00142 0.00010 0.00103 0.00018 0.00012 -0.00195 -0.00035 -0.00029 0.00014 -0.00080 0.00018 0.00002 -0.00078 0.00100 -0.00149 0.00238 0.00134 0.00170 0.00003 -0.00002 -0.00015 -0.00091 0.00082 0.00166 0.00212 -0.00006 -0.00210 -0.00401 -0.00246 -0.00429 -0.00168 0.00084 -0.00224 0.00257 0.00256 0.00058 0.00480 -0.00039 0.00052 0.00474 -0.00046 0.00005 0.00056 -0.00334 0.00096 0.00052 0.00334 0.00291 -0.00132 -0.00071 -0.00001 0.00009 0.00007 -0.00109 0.00053 -0.00143 0.00002 -0.00002 0.00002 -0.00088 -0.00000 0.00009 0.00003 -0.00045 0.00007 -0.00001 0.00206 0.00004 -0.00001 -0.00074 -0.00010 0.00004 0.00014 -0.00043 0.00089 -0.00017 -0.00095 0.00058 -0.00013 0.00226 0.00028 0.00120 0.00108 0.00010 -0.00143 -0.00009 -0.00006 0.00033 0.00012 -0.00018 -0.00331 -0.00077 0.00004 0.00036 0.00307 -0.00074 -0.00142 0.00010 0.00102 0.00019 0.00012 -0.00195 -0.00035 -0.00029 0.00014 -0.00080 0.00018 0.00002 -0.00078 0.00100 -0.00149 0.00238 0.00134 0.00170 0.00003 -0.00001 -0.00015 -0.00091 0.00082 0.00166 0.00212 -0.00005 -0.00210 -0.00401 -0.00246 -0.00429 -0.00168 0.00084 -0.00224 0.00258 0.00256 0.00058 0.00480 -0.00039 0.00052 0.00474 -0.00046 0.00005 0.00056 -0.00334 0.00096 0.00052 0.00335 0.00291 -0.00132 -0.00071 1.85135 1.84596 3.47998 3.47912 3.42771 3.54911 1.83650 1.81543 1.84425 3.56337 1.81776 1.85664 1.84478 3.19305 1.88212 1.81671 3.69247 1.86246 1.81487 3.35504 1.83897 1.83513 1.82743 2.59829 1.75611 1.80190 1.73915 1.53402 2.64871 2.73792 1.86806 2.31218 1.79027 1.86166 2.66399 1.80678 1.77075 1.86291 2.73929 1.63977 2.29203 1.45488 1.87452 1.92356 2.19232 1.70942 2.38002 1.87529 1.87301 1.79376 1.80158 2.74175 2.94088 2.88072 2.83587 2.89781 3.05752 3.20678 -1.00963 2.59971 0.78856 1.99641 -1.38699 0.18549 1.31135 -3.12488 -1.32289 -2.71230 0.89384 -0.84128 0.17142 2.36710 0.74055 2.78926 -1.17781 -2.62074 -0.13590 2.55341 0.32509 0.89166 -0.96880 -1.19379 2.74804 0.23184 0.65579 -1.68557 2.08142 0.48304 -1.11883 2.87847 0.74975 -1.10067 -1.73388 2.69889 -1.04348 0.84375 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000007 0.005439 0.001129 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.566233e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 396.5794270328 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) -0.0193532343 0.000000 0.979696 0.000000 0.976795 1.549022 0.000000 3.337081 4.088031 3.157979 0.000000 2.745531 3.667952 3.028473 3.032520 0.000000 3.357336 4.228610 3.631383 3.934007 0.960695 0.000000 2.792727 3.145318 3.014196 2.002447 3.660311 4.607354 0.000000 3.358266 3.625052 3.777363 2.667304 3.991052 4.908369 0.961918 0.000000 1.841484 2.727690 2.273718 3.150644 0.975923 1.556949 3.335805 3.718960 0.000000 1.841644 2.239019 2.225308 2.280934 3.075952 3.973739 0.982443 1.559590 2.555259 0.000000 3.469229 4.321056 3.119534 0.971824 2.810460 3.588961 2.859656 3.568139 3.055943 2.906933 0.000000 3.185929 4.128015 3.008293 1.530088 1.886118 2.631440 3.079543 3.666544 2.303805 2.895866 0.976199 0.000000 2.802947 3.276800 1.878866 2.949217 4.004901 4.633484 3.537358 4.484898 3.612031 3.205838 2.662497 3.049119 0.000000 2.943789 3.624946 2.186466 2.110188 3.470142 4.159626 3.181991 4.105714 3.292682 2.982474 1.689928 2.181267 0.995938 0.000000 3.583397 4.035095 2.617010 3.680810 4.578072 5.081592 4.480171 5.430292 4.257374 4.156275 3.210086 3.593043 0.961362 1.577572 0.000000 2.716554 1.813583 2.957597 5.181478 5.416271 6.030237 3.810933 4.198124 4.505158 3.213417 5.574535 5.611136 4.121721 4.676868 4.831789 0.000000 2.862195 2.181045 2.865746 4.721694 5.491280 6.198744 3.412499 3.921684 4.658553 3.001763 5.146756 5.348359 3.611948 4.177305 4.336349 0.985551 0.000000 3.530805 2.595385 3.687440 6.083778 6.258349 6.811953 4.748058 5.128308 5.323070 4.170323 6.434480 6.484237 4.732858 5.402413 5.329054 0.960389 1.568763 0.000000 3.392151 3.192009 3.052549 3.816308 5.521202 6.348387 2.888360 3.608041 4.904187 2.907610 4.268878 4.772317 2.874888 3.302842 3.596835 2.730487 1.775801 3.293346 0.000000 3.138146 3.138719 2.549662 3.439162 5.096074 5.880213 3.028264 3.897930 4.531823 2.938619 3.691410 4.221666 1.952884 2.479570 2.629630 3.110049 2.264051 3.679467 0.973193 0.000000 3.267024 3.213464 3.096203 3.178621 5.094280 5.985218 2.026959 2.705275 4.562433 2.273292 3.802817 4.305143 3.080465 3.221085 3.925485 3.032501 2.204196 3.766538 0.971087 1.523885 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:.0655,1.2866,-.4737;.9968,1.5907,-.4679;.0639,.5044,-1.0588;-1.6168,-1.1793,1.0181;-2.6494,1.4449,-.0969;-3.2068,2.0216,-.6257;-.0574,-.2453,1.8582;-.088,.2115,2.7042;-1.7238,1.6831,-.294;-.0264,.4492,1.164;-2.1408,-1.3022,.2089;-2.561,-.4313,.0746;-.1116,-1.3098,-1.5148;-.9274,-1.4419,-.959;-.2659,-1.7425,-2.3593;2.7649,1.3181,-.17;2.73,.3447,-.02;3.5858,1.5092,-.6303;2.1273,-1.297,.2886;1.4913,-1.5084,-.417;1.5614,-1.1748,1.0682; 1.6250562 0.9216962 0.8108782 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 2.86D-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 -535.323174889504 -535.323174890 1 5.336053607000e+02 -2.059422309240e+03 5.939336998519e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6392 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068049. 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= 3.07D+01 1.19D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.08D-14 1.52D-09 XBig12= 1.75D+00 1.95D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.58D-02 1.88D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 4.17D-05 9.24D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 5.59D-08 1.96D-05. 34 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 3.93D-11 5.42D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 2.47D-14 2.74D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 352 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 61.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 65.847 0.185 59.120 -0.375 0.383 58.156 73.334 0.462 69.340 -0.475 0.615 71.466 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1741.400S Mon Apr 24 05:15:13 2023 -19.14222 -19.14018 -19.13264 -19.13193 -19.12479 -19.11925 -19.11676 -1.03977 -1.02841 -1.02370 -1.02057 -1.01198 -1.00506 -0.99932 -0.56452 -0.55577 -0.55408 -0.54251 -0.53017 -0.52574 -0.52390 -0.44906 -0.41803 -0.41606 -0.41365 -0.39775 -0.38756 -0.36792 -0.33948 -0.33823 -0.33425 -0.32978 -0.32172 -0.31525 -0.31157 -0.00337 0.03000 0.03252 0.03850 0.07703 0.08665 0.09259 0.11053 0.11551 0.11979 0.13419 0.14552 0.15908 0.16820 0.17355 0.17709 0.17878 0.18561 0.18906 0.20061 0.21373 0.21817 0.22374 0.22782 0.23066 0.23661 0.24393 0.24768 0.25022 0.25565 0.26556 0.27560 0.27958 0.28292 0.31257 0.34514 0.36329 0.39139 0.40464 0.44325 0.45941 0.49526 0.49706 0.51218 0.52264 0.52433 0.53347 0.54536 0.55684 0.56595 0.57872 0.59443 0.59972 0.60950 0.61694 0.64731 0.90842 0.91488 0.94703 0.95812 0.96753 0.97645 0.99013 0.99342 0.99550 1.00597 1.01845 1.02947 1.04570 1.05043 1.05509 1.05895 1.06997 1.08512 1.10227 1.13285 1.16199 1.20408 1.23950 1.24965 1.26781 1.27117 1.29210 1.30744 1.32432 1.33007 1.34051 1.36581 1.37616 1.39400 1.41120 1.42665 1.43799 1.45754 1.47255 1.48857 1.50612 1.53805 1.56376 1.59115 1.61053 1.62554 1.65944 1.68046 1.71411 1.72599 1.73771 1.77682 1.78859 1.80370 1.83519 1.86005 2.01238 2.01559 2.02793 2.04006 2.13135 2.15450 2.18317 2.22908 2.25984 2.28596 2.31887 2.33678 2.36958 2.41028 2.45297 2.45664 2.47444 2.49082 2.61234 2.62416 2.64295 2.66244 2.70563 2.71389 2.74710 2.76884 2.80036 2.84066 3.06021 3.06448 3.07911 3.10493 3.10740 3.11514 3.12242 3.13390 3.14120 3.16132 3.17088 3.17301 3.20081 3.20963 3.28938 3.30978 3.31908 3.32407 3.34486 3.35326 3.37187 3.67174 3.69125 3.69584 3.71077 3.72631 3.74582 3.77084 3.88296 3.89778 3.90743 3.91649 3.93384 3.93851 3.97299 4.96032 4.97395 4.98820 5.00754 5.03052 5.04142 5.07810 5.35149 5.37265 5.37947 5.41438 5.43342 5.44742 5.49715 5.62212 5.63751 5.63939 5.64495 5.66012 5.67495 5.68476 49.85292 49.86882 49.88959 49.89855 49.92262 49.93381 49.98027 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 -0.715906 0.403716 0.337453 0.303978 -0.647866 0.287474 -0.664939 0.286020 0.351672 0.341335 -0.598729 0.346117 -0.752770 0.383065 0.316113 -0.673738 0.371640 0.284797 -0.600319 0.334567 0.306319 -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 0.025263 -0.008720 -0.037583 0.051366 -0.053591 -0.017301 0.040567 -0.00000 -5.03240306e-02 7.11588834e-01 -6.68234963e-01 6.58473981e+01 1.85017366e-01 5.91199775e+01 -3.74581325e-01 3.82740159e-01 5.81559415e+01 -1.9275 0.0006 0.0007 0.0011 4.4832 6.0727 58.5720 62.5291 69.8168 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 58.5707 62.5270 69.8160 94.3564 113.9452 147.0982 160.6862 172.3833 185.1524 193.9009 204.3069 205.2218 217.3887 230.1210 250.7833 274.3436 285.6921 308.8303 318.5067 385.5991 416.6575 437.5836 470.0875 508.8299 525.6310 566.4622 595.4785 650.0628 679.7262 717.9910 744.1854 813.1501 853.9534 910.1304 951.2239 1022.4144 1627.4302 1639.6484 1643.5897 1660.6461 1701.4654 1707.0509 1720.7154 3212.0174 3398.7990 3461.3370 3537.4240 3590.6105 3610.1247 3630.5241 3667.5614 3703.9702 3730.3899 3880.3318 3885.0526 3897.6613 3897.7710 4.9329 5.1693 6.1171 7.0059 6.6728 5.4530 6.1031 5.3463 4.7191 1.4477 1.6270 1.6511 5.5190 5.2971 5.8316 1.4566 4.0145 2.9998 1.1792 1.0524 1.0579 1.0663 1.0461 1.0247 1.0544 1.0791 1.0462 1.0640 1.0728 1.0678 1.0583 1.0388 1.0715 1.0410 1.0550 1.0484 1.0760 1.0735 1.0720 1.0709 1.0756 1.0740 1.0682 1.0672 1.0642 1.0618 1.0552 1.0749 1.0600 1.0553 1.0511 1.0730 1.0764 1.0679 1.0664 1.0687 1.0691 0.0100 0.0119 0.0176 0.0368 0.0510 0.0695 0.0928 0.0936 0.0953 0.0321 0.0400 0.0410 0.1537 0.1653 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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:-.2708,-1.3113,.2885;-.6466,-1.749,-.5033;.6146,-1.009,.0078;.1497,1.8556,1.253;-.0369,-.6547,2.9441;.233,-1.2947,3.6078;-1.384,1.2445,.1198;-2.3107,1.3557,.3525;-.2098,-1.1514,2.122;-1.1737,.2933,.2477;1.0026,1.614,1.6513;.7637,.9286,2.3041;1.9631,.2305,-.4109;1.7597,.8187,.3666;2.9189,.1398,-.4605;-1.1611,-1.7377,-2.2424;-.7775,-.8652,-2.493;-1.0681,-2.3212,-2.9995;-.0511,.7523,-2.3948;.7876,.6632,-1.9091;-.6277,1.2083,-1.7604; Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=readoutput=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.2708,-1.3113,.2885;-.6466,-1.749,-.5033;.6146,-1.009,.0078;.1497,1.8556,1.253;-.0369,-.6547,2.9441;.233,-1.2947,3.6078;-1.384,1.2445,.1198;-2.3107,1.3557,.3525;-.2098,-1.1514,2.122;-1.1737,.2933,.2477;1.0026,1.614,1.6513;.7637,.9286,2.3041;1.9631,.2305,-.4109;1.7597,.8187,.3666;2.9189,.1398,-.4605;-1.1611,-1.7377,-2.2424;-.7775,-.8652,-2.493;-1.0681,-2.3212,-2.9995;-.0511,.7523,-2.3948;.7876,.6632,-1.9091;-.6277,1.2083,-1.7604; 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/ CONF10 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 35 396.5794270328 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) -0.0193532343 0.000000 0.979696 0.000000 0.976795 1.549022 0.000000 3.337081 4.088031 3.157979 0.000000 2.745531 3.667952 3.028473 3.032520 0.000000 3.357336 4.228610 3.631383 3.934007 0.960695 0.000000 2.792727 3.145318 3.014196 2.002447 3.660311 4.607354 0.000000 3.358266 3.625052 3.777363 2.667304 3.991052 4.908369 0.961918 0.000000 1.841484 2.727690 2.273718 3.150644 0.975923 1.556949 3.335805 3.718960 0.000000 1.841644 2.239019 2.225308 2.280934 3.075952 3.973739 0.982443 1.559590 2.555259 0.000000 3.469229 4.321056 3.119534 0.971824 2.810460 3.588961 2.859656 3.568139 3.055943 2.906933 0.000000 3.185929 4.128015 3.008293 1.530088 1.886118 2.631440 3.079543 3.666544 2.303805 2.895866 0.976199 0.000000 2.802947 3.276800 1.878866 2.949217 4.004901 4.633484 3.537358 4.484898 3.612031 3.205838 2.662497 3.049119 0.000000 2.943789 3.624946 2.186466 2.110188 3.470142 4.159626 3.181991 4.105714 3.292682 2.982474 1.689928 2.181267 0.995938 0.000000 3.583397 4.035095 2.617010 3.680810 4.578072 5.081592 4.480171 5.430292 4.257374 4.156275 3.210086 3.593043 0.961362 1.577572 0.000000 2.716554 1.813583 2.957597 5.181478 5.416271 6.030237 3.810933 4.198124 4.505158 3.213417 5.574535 5.611136 4.121721 4.676868 4.831789 0.000000 2.862195 2.181045 2.865746 4.721694 5.491280 6.198744 3.412499 3.921684 4.658553 3.001763 5.146756 5.348359 3.611948 4.177305 4.336349 0.985551 0.000000 3.530805 2.595385 3.687440 6.083778 6.258349 6.811953 4.748058 5.128308 5.323070 4.170323 6.434480 6.484237 4.732858 5.402413 5.329054 0.960389 1.568763 0.000000 3.392151 3.192009 3.052549 3.816308 5.521202 6.348387 2.888360 3.608041 4.904187 2.907610 4.268878 4.772317 2.874888 3.302842 3.596835 2.730487 1.775801 3.293346 0.000000 3.138146 3.138719 2.549662 3.439162 5.096074 5.880213 3.028264 3.897930 4.531823 2.938619 3.691410 4.221666 1.952884 2.479570 2.629630 3.110049 2.264051 3.679467 0.973193 0.000000 3.267024 3.213464 3.096203 3.178621 5.094280 5.985218 2.026959 2.705275 4.562433 2.273292 3.802817 4.305143 3.080465 3.221085 3.925485 3.032501 2.204196 3.766538 0.971087 1.523885 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:.0655,1.2866,-.4737;.9968,1.5907,-.4679;.0639,.5044,-1.0588;-1.6168,-1.1793,1.0181;-2.6494,1.4449,-.0969;-3.2068,2.0216,-.6257;-.0574,-.2453,1.8582;-.088,.2115,2.7042;-1.7238,1.6831,-.294;-.0264,.4492,1.164;-2.1408,-1.3022,.2089;-2.561,-.4313,.0746;-.1116,-1.3098,-1.5148;-.9274,-1.4419,-.959;-.2659,-1.7425,-2.3593;2.7649,1.3181,-.17;2.73,.3447,-.02;3.5858,1.5092,-.6303;2.1273,-1.297,.2886;1.4913,-1.5084,-.417;1.5614,-1.1748,1.0682; 1.6250562 0.9216962 0.8108782 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 2.86D-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 -535.323174889500 -535.323174889 1 5.336053598878e+02 -2.059422308841e+03 5.939337002655e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT25.700S Mon Apr 24 05:15:17 2023 -19.14222 -19.14018 -19.13264 -19.13193 -19.12479 -19.11925 -19.11676 -1.03977 -1.02841 -1.02370 -1.02057 -1.01198 -1.00506 -0.99931 -0.56452 -0.55577 -0.55408 -0.54251 -0.53017 -0.52574 -0.52390 -0.44906 -0.41803 -0.41606 -0.41365 -0.39775 -0.38756 -0.36792 -0.33948 -0.33823 -0.33425 -0.32978 -0.32172 -0.31525 -0.31157 -0.00337 0.03000 0.03252 0.03850 0.07703 0.08665 0.09259 0.11053 0.11551 0.11979 0.13419 0.14552 0.15908 0.16820 0.17355 0.17709 0.17878 0.18561 0.18906 0.20061 0.21373 0.21817 0.22374 0.22782 0.23066 0.23661 0.24393 0.24768 0.25022 0.25565 0.26556 0.27560 0.27958 0.28292 0.31257 0.34514 0.36329 0.39139 0.40464 0.44325 0.45941 0.49526 0.49706 0.51218 0.52264 0.52433 0.53347 0.54536 0.55684 0.56595 0.57872 0.59443 0.59972 0.60950 0.61694 0.64731 0.90842 0.91488 0.94703 0.95812 0.96753 0.97645 0.99013 0.99342 0.99550 1.00597 1.01845 1.02947 1.04570 1.05043 1.05509 1.05895 1.06997 1.08512 1.10227 1.13285 1.16199 1.20408 1.23950 1.24965 1.26781 1.27117 1.29210 1.30744 1.32432 1.33007 1.34051 1.36581 1.37616 1.39400 1.41120 1.42665 1.43799 1.45754 1.47255 1.48857 1.50612 1.53805 1.56376 1.59115 1.61053 1.62554 1.65944 1.68046 1.71411 1.72599 1.73771 1.77682 1.78859 1.80370 1.83519 1.86005 2.01238 2.01559 2.02793 2.04006 2.13135 2.15450 2.18317 2.22908 2.25984 2.28596 2.31887 2.33678 2.36958 2.41028 2.45297 2.45664 2.47444 2.49082 2.61234 2.62416 2.64295 2.66244 2.70563 2.71389 2.74710 2.76884 2.80036 2.84066 3.06021 3.06448 3.07911 3.10493 3.10740 3.11514 3.12242 3.13390 3.14120 3.16132 3.17088 3.17301 3.20081 3.20963 3.28938 3.30978 3.31908 3.32407 3.34486 3.35326 3.37187 3.67174 3.69125 3.69584 3.71077 3.72631 3.74582 3.77084 3.88296 3.89778 3.90743 3.91649 3.93384 3.93851 3.97299 4.96032 4.97395 4.98820 5.00754 5.03052 5.04142 5.07810 5.35149 5.37265 5.37947 5.41438 5.43342 5.44742 5.49715 5.62212 5.63751 5.63939 5.64495 5.66012 5.67495 5.68476 49.85292 49.86882 49.88959 49.89855 49.92262 49.93381 49.98027 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 -0.715906 0.403716 0.337453 0.303978 -0.647866 0.287474 -0.664939 0.286020 0.351673 0.341336 -0.598729 0.346117 -0.752770 0.383065 0.316113 -0.673738 0.371640 0.284797 -0.600319 0.334567 0.306319 -0.00000 -0.1279 1.8087 -1.6985 2.4845 -48.0212 -48.9359 -36.4019 -1.4451 0.2966 1.9284 -3.5682 -4.4829 8.0511 -1.4451 0.2966 1.9284 15.0689 10.9066 5.7940 -9.2561 39.0000 -28.4371 -2.3466 -6.4569 -15.0994 1.2483 -883.6149 -479.0426 -206.9678 1.0552 -13.6427 -24.6946 2.9987 3.9180 41.6569 -248.0143 -211.4795 -107.4971 -41.5301 9.1632 2.9442 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTA LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF10 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3231749 RMSD=1.737e-09 Dipole=0.1988716,-0.9331773,0.2122726 Quadrupole=4.1177241,-2.1071144,-2.0106097,-4.0247173,-1.1384569,-0.1810538 PG=C01 [X(H14O7)] 0 -0.2708243058 -1.311251719 0.2884865234 0 -0.6465836702 -1.7490077628 -0.5033332222 0 0.6146212054 -1.0090317944 0.0078108942 0 0.1496757307 1.8556077019 1.2530018479 0 -0.0368797231 -0.6546997291 2.9440749653 0 0.2329792518 -1.2947190748 3.6077656815 0 -1.3840297963 1.2444588614 0.1198482825 0 -2.3107426424 1.3556924117 0.352480143 0 -0.2098189361 -1.1514098622 2.1220059581 0 -1.1737431998 0.2933443695 0.2477372114 0 1.0025794662 1.6139596451 1.6512515502 0 0.7637116355 0.9286362403 2.3041210541 0 1.9630802707 0.2305189591 -0.4108880693 0 1.7596821158 0.8187325123 0.3666253647 0 2.9188693162 0.1398287038 -0.4604830733 0 -1.1610632012 -1.7377209646 -2.2423756191 0 -0.7774745815 -0.8651524432 -2.4929627816 0 -1.0680536757 -2.321162171 -2.9995359692 0 -0.0510520863 0.7522982222 -2.3948229136 0 0.7875505546 0.6631642051 -1.9091218967 0 -0.627683985 1.2083330373 -1.7603643682 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:-.2708,-1.3113,.2885;-.6466,-1.749,-.5033;.6146,-1.009,.0078;.1497,1.8556,1.253;-.0369,-.6547,2.9441;.233,-1.2947,3.6078;-1.384,1.2445,.1198;-2.3107,1.3557,.3525;-.2098,-1.1514,2.122;-1.1737,.2933,.2477;1.0026,1.614,1.6513;.7637,.9286,2.3041;1.9631,.2305,-.4109;1.7597,.8187,.3666;2.9189,.1398,-.4605;-1.1611,-1.7377,-2.2424;-.7775,-.8652,-2.493;-1.0681,-2.3212,-2.9995;-.0511,.7523,-2.3948;.7876,.6632,-1.9091;-.6277,1.2083,-1.7604; 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/ CONF10 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 35 396.5794270328 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) -0.0193532343 0.000000 0.979696 0.000000 0.976795 1.549022 0.000000 3.337081 4.088031 3.157979 0.000000 2.745531 3.667952 3.028473 3.032520 0.000000 3.357336 4.228610 3.631383 3.934007 0.960695 0.000000 2.792727 3.145318 3.014196 2.002447 3.660311 4.607354 0.000000 3.358266 3.625052 3.777363 2.667304 3.991052 4.908369 0.961918 0.000000 1.841484 2.727690 2.273718 3.150644 0.975923 1.556949 3.335805 3.718960 0.000000 1.841644 2.239019 2.225308 2.280934 3.075952 3.973739 0.982443 1.559590 2.555259 0.000000 3.469229 4.321056 3.119534 0.971824 2.810460 3.588961 2.859656 3.568139 3.055943 2.906933 0.000000 3.185929 4.128015 3.008293 1.530088 1.886118 2.631440 3.079543 3.666544 2.303805 2.895866 0.976199 0.000000 2.802947 3.276800 1.878866 2.949217 4.004901 4.633484 3.537358 4.484898 3.612031 3.205838 2.662497 3.049119 0.000000 2.943789 3.624946 2.186466 2.110188 3.470142 4.159626 3.181991 4.105714 3.292682 2.982474 1.689928 2.181267 0.995938 0.000000 3.583397 4.035095 2.617010 3.680810 4.578072 5.081592 4.480171 5.430292 4.257374 4.156275 3.210086 3.593043 0.961362 1.577572 0.000000 2.716554 1.813583 2.957597 5.181478 5.416271 6.030237 3.810933 4.198124 4.505158 3.213417 5.574535 5.611136 4.121721 4.676868 4.831789 0.000000 2.862195 2.181045 2.865746 4.721694 5.491280 6.198744 3.412499 3.921684 4.658553 3.001763 5.146756 5.348359 3.611948 4.177305 4.336349 0.985551 0.000000 3.530805 2.595385 3.687440 6.083778 6.258349 6.811953 4.748058 5.128308 5.323070 4.170323 6.434480 6.484237 4.732858 5.402413 5.329054 0.960389 1.568763 0.000000 3.392151 3.192009 3.052549 3.816308 5.521202 6.348387 2.888360 3.608041 4.904187 2.907610 4.268878 4.772317 2.874888 3.302842 3.596835 2.730487 1.775801 3.293346 0.000000 3.138146 3.138719 2.549662 3.439162 5.096074 5.880213 3.028264 3.897930 4.531823 2.938619 3.691410 4.221666 1.952884 2.479570 2.629630 3.110049 2.264051 3.679467 0.973193 0.000000 3.267024 3.213464 3.096203 3.178621 5.094280 5.985218 2.026959 2.705275 4.562433 2.273292 3.802817 4.305143 3.080465 3.221085 3.925485 3.032501 2.204196 3.766538 0.971087 1.523885 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:.0655,1.2866,-.4737;.9968,1.5907,-.4679;.0639,.5044,-1.0588;-1.6168,-1.1793,1.0181;-2.6494,1.4449,-.0969;-3.2068,2.0216,-.6257;-.0574,-.2453,1.8582;-.088,.2115,2.7042;-1.7238,1.6831,-.294;-.0264,.4492,1.164;-2.1408,-1.3022,.2089;-2.561,-.4313,.0746;-.1116,-1.3098,-1.5148;-.9274,-1.4419,-.959;-.2659,-1.7425,-2.3593;2.7649,1.3181,-.17;2.73,.3447,-.02;3.5858,1.5092,-.6303;2.1273,-1.297,.2886;1.4913,-1.5084,-.417;1.5614,-1.1748,1.0682; 1.6250562 0.9216962 0.8108782 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 2.86D-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 -535.323174889500 -535.323174889 1 5.336053598878e+02 -2.059422308841e+03 5.939337002655e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.5405 164.43 0.0349 0.000 35 36 0.69064 -535.046068093 2 Singlet-A 7.6239 162.63 0.0639 0.000 34 36 0.68958 3 Singlet-A 7.7995 158.96 0.0484 0.000 33 36 0.65845 33 38 -0.14603 33 39 -0.16940 4 Singlet-A 7.9235 156.48 0.0650 0.000 32 36 0.63878 32 38 0.20641 34 38 0.10496 5 Singlet-A 8.0237 154.52 0.0217 0.000 29 36 -0.14543 30 36 -0.24625 30 37 0.11236 31 36 0.60106 6 Singlet-A 8.1087 152.90 0.0742 0.000 29 37 -0.14677 30 36 0.59105 31 36 0.29613 7 Singlet-A 8.1197 152.70 0.0176 0.000 29 36 0.62617 29 37 0.10842 30 36 -0.10600 30 37 -0.15148 31 36 0.15166 8 Singlet-A 8.4833 146.15 0.0186 0.000 33 36 0.21813 33 38 0.28154 33 39 0.39061 35 38 0.26630 35 39 0.29885 9 Singlet-A 8.4985 145.89 0.0007 0.000 29 36 -0.10861 30 36 -0.13392 34 37 -0.11317 35 37 0.65936 10 Singlet-A 8.5668 144.73 0.0118 0.000 32 36 0.20061 32 38 -0.20685 34 37 0.45316 34 38 -0.35617 34 39 0.13479 35 37 0.11306 35 38 0.14536 11 Singlet-A 8.5865 144.39 0.0027 0.000 32 36 -0.12793 32 38 0.20520 34 37 0.49705 34 38 0.34163 34 39 -0.10822 12 Singlet-A 8.7002 142.51 0.0334 0.000 33 38 -0.25243 33 39 -0.31289 35 38 0.43860 35 39 0.30860 13 Singlet-A 8.7815 141.19 0.0035 0.000 28 36 -0.14154 30 37 0.10162 32 38 -0.26118 33 39 -0.12297 35 38 -0.36233 35 39 0.44058 14 Singlet-A 8.8494 140.11 0.0032 0.000 31 38 -0.10485 32 38 -0.39437 32 39 0.15501 34 38 0.40241 34 39 -0.13159 35 38 0.15194 35 39 -0.24591 15 Singlet-A 8.9015 139.28 0.0078 0.000 29 37 -0.25787 30 36 -0.11969 30 39 0.10581 31 37 0.23863 32 37 -0.16817 33 37 0.47351 34 39 0.22576 16 Singlet-A 8.9253 138.91 0.0029 0.000 29 36 -0.10086 29 37 0.28060 30 37 -0.12928 31 37 -0.12187 32 37 0.13387 33 37 0.49324 34 39 -0.22160 17 Singlet-A 8.9861 137.97 0.0160 0.000 28 36 0.45209 29 37 -0.18935 32 37 -0.20999 32 38 -0.11401 34 39 -0.33932 35 39 0.15526 18 Singlet-A 8.9932 137.86 0.0085 0.000 28 36 -0.26996 29 36 0.17274 29 39 -0.10613 30 37 0.45017 34 38 -0.10627 34 39 -0.30952 35 38 0.11610 19 Singlet-A 9.0304 137.30 0.0047 0.000 28 36 0.28543 29 37 0.14890 30 36 0.11355 30 37 0.33935 30 39 -0.12207 31 37 -0.19851 31 38 -0.18447 33 38 -0.10259 34 39 0.30250 20 Singlet-A 9.0841 136.48 0.0145 0.000 28 36 -0.16752 29 37 0.25218 31 37 0.35498 31 38 -0.24762 32 37 -0.12230 33 38 -0.34330 33 39 0.24906 PT1575.600S Mon Apr 24 05:18:35 2023 -19.14222 -19.14018 -19.13264 -19.13193 -19.12479 -19.11925 -19.11676 -1.03977 -1.02841 -1.02370 -1.02057 -1.01198 -1.00506 -0.99931 -0.56452 -0.55577 -0.55408 -0.54251 -0.53017 -0.52574 -0.52390 -0.44906 -0.41803 -0.41606 -0.41365 -0.39775 -0.38756 -0.36792 -0.33948 -0.33823 -0.33425 -0.32978 -0.32172 -0.31525 -0.31157 -0.00337 0.03000 0.03252 0.03850 0.07703 0.08665 0.09259 0.11053 0.11551 0.11979 0.13419 0.14552 0.15908 0.16820 0.17355 0.17709 0.17878 0.18561 0.18906 0.20061 0.21373 0.21817 0.22374 0.22782 0.23066 0.23661 0.24393 0.24768 0.25022 0.25565 0.26556 0.27560 0.27958 0.28292 0.31257 0.34514 0.36329 0.39139 0.40464 0.44325 0.45941 0.49526 0.49706 0.51218 0.52264 0.52433 0.53347 0.54536 0.55684 0.56595 0.57872 0.59443 0.59972 0.60950 0.61694 0.64731 0.90842 0.91488 0.94703 0.95812 0.96753 0.97645 0.99013 0.99342 0.99550 1.00597 1.01845 1.02947 1.04570 1.05043 1.05509 1.05895 1.06997 1.08512 1.10227 1.13285 1.16199 1.20408 1.23950 1.24965 1.26781 1.27117 1.29210 1.30744 1.32432 1.33007 1.34051 1.36581 1.37616 1.39400 1.41120 1.42665 1.43799 1.45754 1.47255 1.48857 1.50612 1.53805 1.56376 1.59115 1.61053 1.62554 1.65944 1.68046 1.71411 1.72599 1.73771 1.77682 1.78859 1.80370 1.83519 1.86005 2.01238 2.01559 2.02793 2.04006 2.13135 2.15450 2.18317 2.22908 2.25984 2.28596 2.31887 2.33678 2.36958 2.41028 2.45297 2.45664 2.47444 2.49082 2.61234 2.62416 2.64295 2.66244 2.70563 2.71389 2.74710 2.76884 2.80036 2.84066 3.06021 3.06448 3.07911 3.10493 3.10740 3.11514 3.12242 3.13390 3.14120 3.16132 3.17088 3.17301 3.20081 3.20963 3.28938 3.30978 3.31908 3.32407 3.34486 3.35326 3.37187 3.67174 3.69125 3.69584 3.71077 3.72631 3.74582 3.77084 3.88296 3.89778 3.90743 3.91649 3.93384 3.93851 3.97299 4.96032 4.97395 4.98820 5.00754 5.03052 5.04142 5.07810 5.35149 5.37265 5.37947 5.41438 5.43342 5.44742 5.49715 5.62212 5.63751 5.63939 5.64495 5.66012 5.67495 5.68476 49.85292 49.86882 49.88959 49.89855 49.92262 49.93381 49.98027 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 -0.715906 0.403716 0.337453 0.303978 -0.647866 0.287474 -0.664939 0.286020 0.351673 0.341336 -0.598729 0.346117 -0.752770 0.383065 0.316113 -0.673738 0.371640 0.284797 -0.600319 0.334567 0.306319 -0.00000 -0.1279 1.8087 -1.6985 2.4845 -48.0212 -48.9359 -36.4019 -1.4451 0.2966 1.9284 -3.5682 -4.4829 8.0511 -1.4451 0.2966 1.9284 15.0689 10.9066 5.7940 -9.2561 39.0000 -28.4371 -2.3466 -6.4569 -15.0994 1.2483 -883.6149 -479.0426 -206.9678 1.0552 -13.6427 -24.6946 2.9987 3.9180 41.6569 -248.0143 -211.4795 -107.4971 -41.5301 9.1632 2.9442 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTA LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF10gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3231749 RMSD=1.737e-09 PG=C01 [X(H14O7)] 0 -0.2708243058 -1.311251719 0.2884865234 0 -0.6465836702 -1.7490077628 -0.5033332222 0 0.6146212054 -1.0090317944 0.0078108942 0 0.1496757307 1.8556077019 1.2530018479 0 -0.0368797231 -0.6546997291 2.9440749653 0 0.2329792518 -1.2947190748 3.6077656815 0 -1.3840297963 1.2444588614 0.1198482825 0 -2.3107426424 1.3556924117 0.352480143 0 -0.2098189361 -1.1514098622 2.1220059581 0 -1.1737431998 0.2933443695 0.2477372114 0 1.0025794662 1.6139596451 1.6512515502 0 0.7637116355 0.9286362403 2.3041210541 0 1.9630802707 0.2305189591 -0.4108880693 0 1.7596821158 0.8187325123 0.3666253647 0 2.9188693162 0.1398287038 -0.4604830733 0 -1.1610632012 -1.7377209646 -2.2423756191 0 -0.7774745815 -0.8651524432 -2.4929627816 0 -1.0680536757 -2.321162171 -2.9995359692 0 -0.0510520863 0.7522982222 -2.3948229136 0 0.7875505546 0.6631642051 -1.9091218967 0 -0.627683985 1.2083330373 -1.7603643682 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:-.2708,-1.3113,.2885;-.6466,-1.749,-.5033;.6146,-1.009,.0078;.1497,1.8556,1.253;-.0369,-.6547,2.9441;.233,-1.2947,3.6078;-1.384,1.2445,.1198;-2.3107,1.3557,.3525;-.2098,-1.1514,2.122;-1.1737,.2933,.2477;1.0026,1.614,1.6513;.7637,.9286,2.3041;1.9631,.2305,-.4109;1.7597,.8187,.3666;2.9189,.1398,-.4605;-1.1611,-1.7377,-2.2424;-.7775,-.8652,-2.493;-1.0681,-2.3212,-2.9995;-.0511,.7523,-2.3948;.7876,.6632,-1.9091;-.6277,1.2083,-1.7604; 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/ CONF10 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 35 396.5794270328 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) -0.0193532343 0.000000 0.979696 0.000000 0.976795 1.549022 0.000000 3.337081 4.088031 3.157979 0.000000 2.745531 3.667952 3.028473 3.032520 0.000000 3.357336 4.228610 3.631383 3.934007 0.960695 0.000000 2.792727 3.145318 3.014196 2.002447 3.660311 4.607354 0.000000 3.358266 3.625052 3.777363 2.667304 3.991052 4.908369 0.961918 0.000000 1.841484 2.727690 2.273718 3.150644 0.975923 1.556949 3.335805 3.718960 0.000000 1.841644 2.239019 2.225308 2.280934 3.075952 3.973739 0.982443 1.559590 2.555259 0.000000 3.469229 4.321056 3.119534 0.971824 2.810460 3.588961 2.859656 3.568139 3.055943 2.906933 0.000000 3.185929 4.128015 3.008293 1.530088 1.886118 2.631440 3.079543 3.666544 2.303805 2.895866 0.976199 0.000000 2.802947 3.276800 1.878866 2.949217 4.004901 4.633484 3.537358 4.484898 3.612031 3.205838 2.662497 3.049119 0.000000 2.943789 3.624946 2.186466 2.110188 3.470142 4.159626 3.181991 4.105714 3.292682 2.982474 1.689928 2.181267 0.995938 0.000000 3.583397 4.035095 2.617010 3.680810 4.578072 5.081592 4.480171 5.430292 4.257374 4.156275 3.210086 3.593043 0.961362 1.577572 0.000000 2.716554 1.813583 2.957597 5.181478 5.416271 6.030237 3.810933 4.198124 4.505158 3.213417 5.574535 5.611136 4.121721 4.676868 4.831789 0.000000 2.862195 2.181045 2.865746 4.721694 5.491280 6.198744 3.412499 3.921684 4.658553 3.001763 5.146756 5.348359 3.611948 4.177305 4.336349 0.985551 0.000000 3.530805 2.595385 3.687440 6.083778 6.258349 6.811953 4.748058 5.128308 5.323070 4.170323 6.434480 6.484237 4.732858 5.402413 5.329054 0.960389 1.568763 0.000000 3.392151 3.192009 3.052549 3.816308 5.521202 6.348387 2.888360 3.608041 4.904187 2.907610 4.268878 4.772317 2.874888 3.302842 3.596835 2.730487 1.775801 3.293346 0.000000 3.138146 3.138719 2.549662 3.439162 5.096074 5.880213 3.028264 3.897930 4.531823 2.938619 3.691410 4.221666 1.952884 2.479570 2.629630 3.110049 2.264051 3.679467 0.973193 0.000000 3.267024 3.213464 3.096203 3.178621 5.094280 5.985218 2.026959 2.705275 4.562433 2.273292 3.802817 4.305143 3.080465 3.221085 3.925485 3.032501 2.204196 3.766538 0.971087 1.523885 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:.0655,1.2866,-.4737;.9968,1.5907,-.4679;.0639,.5044,-1.0588;-1.6168,-1.1793,1.0181;-2.6494,1.4449,-.0969;-3.2068,2.0216,-.6257;-.0574,-.2453,1.8582;-.088,.2115,2.7042;-1.7238,1.6831,-.294;-.0264,.4492,1.164;-2.1408,-1.3022,.2089;-2.561,-.4313,.0746;-.1116,-1.3098,-1.5148;-.9274,-1.4419,-.959;-.2659,-1.7425,-2.3593;2.7649,1.3181,-.17;2.73,.3447,-.02;3.5858,1.5092,-.6303;2.1273,-1.297,.2886;1.4913,-1.5084,-.417;1.5614,-1.1748,1.0682; 1.6250562 0.9216962 0.8108782 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 399 RedAO= T EigKep= 1.79D-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 -535.328879371266 -535.344810338378 -0.015930967112 -535.344921386067 -0.000111047689 -535.344984337278 -0.000062951211 -535.344996704974 -0.000012367696 -535.344996986841 -0.000000281867 -535.344997012536 -0.000000025695 -535.344997017720 -0.000000005184 -535.344997017747 -0.000000000027 -535.344997018 9 5.335446892055e+02 -2.059508906255e+03 5.940591462330e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324223832 LenY= 11324028910 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT528.500S Mon Apr 24 05:19:41 2023 -19.14037 -19.13829 -19.13158 -19.12982 -19.12355 -19.11921 -19.11639 -1.03695 -1.02557 -1.02109 -1.01808 -1.00945 -1.00320 -0.99709 -0.56158 -0.55270 -0.55146 -0.53981 -0.52737 -0.52422 -0.52217 -0.44795 -0.41797 -0.41512 -0.41249 -0.39701 -0.38770 -0.36791 -0.33823 -0.33711 -0.33282 -0.32935 -0.32101 -0.31541 -0.31160 -0.00345 0.02910 0.03185 0.03755 0.07615 0.08550 0.09237 0.11078 0.11561 0.11925 0.13387 0.14422 0.15770 0.16768 0.17256 0.17582 0.17718 0.18162 0.18742 0.19828 0.20924 0.21419 0.22103 0.22526 0.22688 0.23255 0.24276 0.24634 0.24859 0.25179 0.26097 0.27306 0.27445 0.28091 0.30709 0.33555 0.35033 0.37963 0.38753 0.42807 0.44056 0.46837 0.47384 0.48092 0.49294 0.49972 0.50594 0.51181 0.52430 0.52774 0.53387 0.54586 0.56203 0.56893 0.57589 0.58245 0.59459 0.60252 0.61682 0.63935 0.67519 0.67855 0.70614 0.71578 0.73215 0.75002 0.75933 0.76082 0.77708 0.78448 0.78965 0.80898 0.81630 0.83152 0.83920 0.84494 0.85754 0.87830 0.88438 0.89863 0.90627 0.91536 0.92521 0.92788 0.93998 0.94812 0.95807 0.97001 0.98072 0.98292 0.99842 1.01269 1.01833 1.02906 1.03707 1.04352 1.05974 1.06836 1.08161 1.08993 1.09551 1.11417 1.12230 1.14628 1.15025 1.15725 1.16293 1.18476 1.18802 1.19450 1.21360 1.23143 1.23748 1.25703 1.27048 1.28049 1.28778 1.29586 1.32075 1.32549 1.33745 1.36148 1.37848 1.38192 1.38437 1.41468 1.44106 1.44557 1.46124 1.46917 1.49594 1.51153 1.51824 1.53869 1.53955 1.56437 1.57740 1.58999 1.60502 1.62622 1.66313 1.70082 1.71114 1.74572 1.76115 1.80473 1.85228 1.86778 1.92201 1.95008 1.95747 1.98681 1.99952 2.03757 2.07609 2.09336 2.11342 2.19105 2.21870 2.26123 2.32251 2.66310 2.67755 2.68962 2.70907 2.72192 2.75944 2.78403 2.80414 2.84645 2.85116 2.88594 2.91399 2.98163 3.00856 3.08850 3.10814 3.12410 3.15310 3.18312 3.21210 3.22771 3.24894 3.26033 3.28801 3.31100 3.31575 3.32664 3.33638 3.34613 3.36133 3.38922 3.39783 3.41720 3.42353 3.42921 3.43551 3.45481 3.45663 3.47532 3.47792 3.49588 3.50409 3.52026 3.53530 3.54223 3.56881 3.58049 3.59318 3.62498 3.77445 3.79012 3.81596 3.85360 3.87104 3.90745 3.92529 4.00368 4.01919 4.04233 4.06811 4.10282 4.12194 4.13981 4.14663 4.16674 4.16948 4.19251 4.25597 4.27381 4.29742 4.30170 4.33988 4.36009 4.37401 4.40840 4.41765 4.42954 4.61637 4.63600 4.64099 4.65067 4.67659 4.68732 4.71354 4.80126 4.81206 4.84356 4.86148 4.86769 4.88934 4.90284 5.03569 5.04303 5.05162 5.06134 5.08224 5.09619 5.11271 5.14856 5.15921 5.16839 5.18159 5.20380 5.21785 5.23654 5.24538 5.26378 5.26894 5.27471 5.28644 5.29018 5.30402 5.31921 5.32621 5.34171 5.34528 5.36499 5.39424 5.39996 5.41275 5.43264 5.44676 5.46501 5.47201 5.48136 5.48270 5.49922 5.52482 5.53306 5.54100 5.58974 5.60788 5.61439 5.62282 5.63362 5.64369 5.65452 5.73506 5.74110 5.74967 5.77575 5.78470 5.79405 5.79861 5.82669 5.85284 5.85771 6.91983 6.94539 6.95709 6.96737 6.98686 7.00939 7.02002 7.02891 7.04919 7.06013 7.07554 7.08806 7.09645 7.15466 14.33675 14.34040 14.34129 14.34776 14.36132 14.37360 14.38758 14.39618 14.39813 14.40712 14.41943 14.42525 14.43043 14.43549 14.43633 14.45550 14.46658 14.48596 14.50798 14.51743 14.54130 14.66024 14.66657 14.67014 14.67509 14.69078 14.69322 14.70624 15.04489 15.05505 15.07160 15.07352 15.09383 15.10123 15.11257 49.98203 49.99188 49.99720 50.02122 50.05165 50.05374 50.08941 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 -0.603416 0.349416 0.289407 0.277631 -0.617603 0.239809 -0.617527 0.244347 0.363339 0.360902 -0.598206 0.337518 -0.698710 0.429557 0.261645 -0.672417 0.422402 0.234905 -0.595637 0.312121 0.280516 -0.00000 -0.1528 1.6598 -1.5538 2.2787 -47.3626 -48.3583 -36.4738 -1.2599 0.2449 1.9068 -3.2977 -4.2934 7.5911 -1.2599 0.2449 1.9068 13.5022 10.4144 5.9414 -8.5839 37.2369 -27.1572 -2.1612 -6.6920 -14.4268 1.1014 -877.5837 -476.6234 -207.2719 0.2585 -13.1509 -21.2999 3.1137 3.6489 40.6300 -243.3880 -211.4226 -107.5320 -39.9090 8.8117 2.6721 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTA LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF10 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.344997 RMSD=3.950e-09 Dipole=0.1841213,-0.8523311,0.2081738 Quadrupole=3.9361269,-2.0433929,-1.892734,-3.7666621,-1.0619045,-0.0742569 PG=C01 [X(H14O7)] 0 -0.2708243058 -1.311251719 0.2884865234 0 -0.6465836702 -1.7490077628 -0.5033332222 0 0.6146212054 -1.0090317944 0.0078108942 0 0.1496757307 1.8556077019 1.2530018479 0 -0.0368797231 -0.6546997291 2.9440749653 0 0.2329792518 -1.2947190748 3.6077656815 0 -1.3840297963 1.2444588614 0.1198482825 0 -2.3107426424 1.3556924117 0.352480143 0 -0.2098189361 -1.1514098622 2.1220059581 0 -1.1737431998 0.2933443695 0.2477372114 0 1.0025794662 1.6139596451 1.6512515502 0 0.7637116355 0.9286362403 2.3041210541 0 1.9630802707 0.2305189591 -0.4108880693 0 1.7596821158 0.8187325123 0.3666253647 0 2.9188693162 0.1398287038 -0.4604830733 0 -1.1610632012 -1.7377209646 -2.2423756191 0 -0.7774745815 -0.8651524432 -2.4929627816 0 -1.0680536757 -2.321162171 -2.9995359692 0 -0.0510520863 0.7522982222 -2.3948229136 0 0.7875505546 0.6631642051 -1.9091218967 0 -0.627683985 1.2083330373 -1.7603643682