Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 7H2O-solo/ CONF101 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:-1.6323,1.2874,.6564;-.9447,1.0852,1.3359;-1.8866,.4191,.3201;.8014,-.0137,-3.013;-.4221,2.3213,-1.3988;-1.071,2.7955,-1.9208;-1.3954,-1.3895,-.7082;-.7415,-.9928,-1.3142;-.8974,2.0257,-.5667;-1.9729,-1.9377,-1.2406;.5249,.0359,-2.0967;.1773,.9645,-1.9325;2.2463,-.3783,.0752;3.145,-.1038,-.1082;1.7372,-.2177,-.7379;.2735,-2.2728,1.5106;-.3708,-2.1319,.8025;1.123,-2.0952,1.0944;.3792,.4705,2.2535;.2304,-.4904,2.293;1.1393,.5303,1.6611; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071399/Gau-18716.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071399/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF101 #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/ CONF101 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 2 4 5 5 5 7 7 7 8 11 11 13 13 16 16 16 19 19 2 3 9 19 11 6 9 12 8 10 17 11 12 15 14 15 17 18 20 20 21 0.9876 0.9653 1.6065 1.7241 0.9584 0.9583 1.0028 1.5764 0.9757 0.9579 1.9705 1.8095 1.005 1.8386 0.9574 0.9727 0.9677 0.9625 1.947 0.9731 0.9655 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 3 6 6 9 8 8 10 4 4 4 8 8 12 14 17 17 18 7 2 2 20 16 1 1 1 5 5 5 7 7 7 11 11 11 11 11 11 13 16 16 16 17 19 19 19 20 3 9 9 9 12 12 10 17 17 8 12 15 12 15 15 15 18 20 20 16 20 21 21 19 103.8203 107.4252 105.5911 106.0795 119.9222 101.9719 106.9503 106.3117 121.5978 125.8688 107.6882 120.6093 102.275 93.636 103.5787 106.4946 104.1479 98.3983 91.3978 164.1612 104.8431 104.8263 101.913 152.1556 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 1 7 1 5 11 1 7 1 5 11 2 8 9 12 15 2 8 9 12 15 19 11 5 11 13 19 11 5 11 13 4 1 8 3 1 4 1 8 3 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 168.1401 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 166.7474 169.7236 170.4053 171.6235 185.8382 174.3125 179.6397 185.3096 174.8878 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 2 2 3 3 3 3 9 9 6 6 6 9 9 9 10 10 10 17 17 17 8 10 4 8 12 18 20 17 18 2 21 1 1 1 1 1 1 1 1 5 5 5 5 5 5 7 7 7 7 7 7 7 7 11 11 11 16 16 16 16 19 19 5 5 5 5 19 19 19 19 11 11 11 11 11 11 11 11 11 11 11 11 17 17 13 13 13 17 17 20 20 20 20 6 12 6 12 20 21 20 21 4 8 15 4 8 15 4 12 15 4 12 15 16 16 14 14 14 7 7 19 19 16 16 -160.4122 75.4158 90.7933 -33.3787 -13.7638 91.3378 -122.0474 -16.9458 46.9565 -88.1106 176.909 161.931 26.8639 -68.1164 -10.007 112.7496 -143.3585 124.7396 -112.5037 -8.6118 39.2919 161.7485 31.5159 166.9303 -90.33 -47.9654 45.6262 -64.2468 40.2751 77.5879 -31.4662 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 245 A 238 A 364 245 393.5983150525 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 3.97D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 26 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00109 0.00157 0.00229 0.00346 0.00593 0.00606 0.00735 0.00917 0.01368 0.01616 0.01914 0.02205 0.02374 0.02631 0.03026 0.03726 0.03858 0.04143 0.04355 0.04953 0.05010 0.05470 0.05840 0.06245 0.06471 0.07411 0.07455 0.07548 0.08121 0.08818 0.09432 0.09782 0.10660 0.11426 0.12006 0.13052 0.13927 0.14119 0.15854 0.16436 0.18777 0.21430 0.46078 0.46482 0.49147 0.51192 0.52319 0.53651 0.54337 0.54596 0.54910 0.55417 0.55904 0.55949 0.56258 0.60061 0.86715 -1.19754967e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 1.86214 1.83357 3.11844 3.37079 1.81766 1.81525 1.88878 3.09673 1.84972 1.81761 3.74076 3.47791 1.88864 3.48467 1.81712 1.84783 1.83393 1.83131 3.70810 1.84400 1.83101 1.81585 1.90862 1.85874 1.87469 2.26268 1.79409 1.86618 1.87238 2.13123 2.16710 1.87301 2.10269 1.79762 1.63364 1.84802 1.86082 1.80674 1.77432 1.55203 2.79809 1.80221 1.82263 1.77489 2.57968 2.90106 2.86668 2.93225 2.91282 2.95644 3.25555 2.99941 3.19814 3.26970 3.01396 -2.49190 1.39371 1.87765 -0.51993 -0.29201 1.52591 -2.20029 -0.38237 0.63648 -1.69673 2.93117 2.78950 0.45629 -1.19899 -0.25831 1.87864 -2.55306 2.12775 -2.01848 -0.16700 0.66315 2.82248 0.41296 2.72423 -1.75533 -0.68037 0.92034 -1.17442 0.63345 1.31997 -0.56623 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00000 -0.00002 -0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00002 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00003 0.00053 0.00023 0.00002 0.00002 -0.00003 -0.00005 0.00002 0.00001 0.00065 0.00034 0.00007 0.00029 0.00002 -0.00002 0.00000 0.00004 0.00066 0.00000 -0.00001 0.00002 0.00003 -0.00002 -0.00008 -0.00054 -0.00046 -0.00003 0.00031 0.00003 0.00011 -0.00012 -0.00001 -0.00012 0.00005 0.00009 -0.00002 -0.00007 0.00020 -0.00011 -0.00032 -0.00010 -0.00010 0.00007 -0.00031 -0.00036 -0.00018 0.00011 0.00028 -0.00037 -0.00001 -0.00023 -0.00031 -0.00002 0.00032 -0.00057 0.00059 -0.00065 0.00051 -0.00051 -0.00052 -0.00043 -0.00044 0.00141 0.00138 0.00130 0.00031 0.00028 0.00020 0.00002 -0.00015 -0.00007 0.00032 0.00016 0.00024 -0.00067 -0.00039 -0.00127 -0.00100 -0.00111 0.00090 0.00082 0.00013 0.00005 -0.00038 -0.00026 -0.00000 -0.00001 -0.00015 -0.00007 -0.00000 -0.00002 -0.00001 0.00006 -0.00002 -0.00001 0.00023 -0.00010 -0.00003 -0.00017 -0.00001 0.00000 -0.00002 -0.00001 0.00012 -0.00001 -0.00001 0.00003 0.00016 0.00015 0.00008 0.00002 -0.00002 0.00002 0.00021 -0.00003 0.00009 -0.00004 -0.00016 0.00009 0.00004 0.00002 0.00003 -0.00003 -0.00006 -0.00031 0.00000 -0.00008 -0.00006 0.00005 -0.00002 -0.00002 0.00007 0.00001 -0.00014 0.00003 -0.00003 -0.00024 0.00013 -0.00010 -0.00009 0.00000 -0.00009 -0.00014 -0.00023 0.00007 0.00008 -0.00015 -0.00013 0.00013 0.00002 -0.00003 0.00020 0.00008 0.00004 -0.00027 -0.00008 -0.00005 -0.00018 0.00000 0.00003 -0.00003 0.00018 0.00007 0.00011 0.00021 0.00023 -0.00012 -0.00023 -0.00033 0.00031 0.00038 -0.00002 0.00002 0.00038 0.00015 0.00002 0.00001 -0.00004 0.00001 0.00000 0.00000 0.00088 0.00024 0.00004 0.00012 0.00001 -0.00002 -0.00002 0.00003 0.00078 -0.00001 -0.00001 0.00004 0.00019 0.00013 0.00000 -0.00052 -0.00047 -0.00001 0.00052 -0.00000 0.00020 -0.00016 -0.00018 -0.00003 0.00009 0.00012 0.00001 -0.00009 0.00014 -0.00042 -0.00031 -0.00018 -0.00017 0.00011 -0.00033 -0.00038 -0.00011 0.00013 0.00013 -0.00033 -0.00004 -0.00047 -0.00018 -0.00012 0.00023 -0.00057 0.00050 -0.00079 0.00028 -0.00044 -0.00044 -0.00058 -0.00057 0.00154 0.00140 0.00127 0.00050 0.00036 0.00024 -0.00024 -0.00022 -0.00012 0.00014 0.00016 0.00027 -0.00070 -0.00021 -0.00120 -0.00089 -0.00090 0.00114 0.00070 -0.00010 -0.00028 -0.00008 0.00012 1.86212 1.83359 3.11882 3.37095 1.81768 1.81526 1.88874 3.09675 1.84972 1.81761 3.74163 3.47815 1.88869 3.48479 1.81713 1.84781 1.83392 1.83134 3.70888 1.84399 1.83100 1.81590 1.90882 1.85887 1.87470 2.26215 1.79362 1.86618 1.87290 2.13123 2.16730 1.87285 2.10251 1.79759 1.63373 1.84814 1.86083 1.80664 1.77446 1.55161 2.79778 1.80203 1.82246 1.77500 2.57935 2.90069 2.86657 2.93238 2.91295 2.95610 3.25550 2.99893 3.19796 3.26959 3.01419 -2.49246 1.39422 1.87685 -0.51965 -0.29245 1.52547 -2.20087 -0.38295 0.63802 -1.69534 2.93244 2.79001 0.45665 -1.19875 -0.25856 1.87842 -2.55318 2.12789 -2.01832 -0.16674 0.66244 2.82227 0.41176 2.72334 -1.75623 -0.67924 0.92105 -1.17452 0.63317 1.31990 -0.56611 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000010 0.001454 0.000429 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.621146e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 2 4 5 5 5 7 7 7 8 11 11 13 13 16 16 16 19 19 2 3 9 19 11 6 9 12 8 10 17 11 12 15 14 15 17 18 20 20 21 0.9854 0.9703 1.6502 1.7837 0.9619 0.9606 0.9995 1.6387 0.9788 0.9618 1.9795 1.8404 0.9994 1.844 0.9616 0.9778 0.9705 0.9691 1.9622 0.9758 0.9689 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 3 6 6 9 8 8 10 4 4 4 8 8 12 14 17 17 18 7 2 2 20 16 1 1 1 5 5 5 7 7 7 11 11 11 11 11 11 13 16 16 16 17 19 19 19 20 3 9 9 9 12 12 10 17 17 8 12 15 12 15 15 15 18 20 20 16 20 21 21 19 104.0408 109.356 106.4982 107.4118 129.6419 102.7938 106.9245 107.2795 122.1105 124.1659 107.3154 120.475 102.9958 93.6009 105.8839 106.6171 103.5184 101.6612 88.9249 160.3188 103.2593 104.429 101.6937 147.8046 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A25 A26 A27 A28 A29 A30 A31 A32 A33 1 7 1 5 11 1 7 1 5 2 8 9 12 15 2 8 9 12 19 11 5 11 13 19 11 5 11 4 1 8 3 1 4 1 8 3 -1 -1 -1 -1 -1 -2 -2 -2 -2 166.2187 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 164.2485 168.0055 166.8921 169.3914 186.529 171.8534 183.2401 187.3402 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 2 2 3 3 3 3 9 9 6 6 6 9 9 9 10 10 10 17 17 17 8 10 4 8 12 18 20 17 18 2 1 1 1 1 1 1 1 1 5 5 5 5 5 5 7 7 7 7 7 7 7 7 11 11 11 16 16 16 16 19 5 5 5 5 19 19 19 19 11 11 11 11 11 11 11 11 11 11 11 11 17 17 13 13 13 17 17 20 20 20 6 12 6 12 20 21 20 21 4 8 15 4 8 15 4 12 15 4 12 15 16 16 14 14 14 7 7 19 19 16 -142.7751 79.8538 107.5812 -29.7899 -16.7309 87.428 -126.0672 -21.9083 36.4676 -97.2156 167.9439 159.8268 26.1436 -68.6969 -14.8001 107.6382 -146.2797 121.9112 -115.6505 -9.5684 37.9954 161.7162 23.6608 156.0871 -100.5732 -38.9825 52.7318 -67.2891 36.2938 75.6288 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0184803018 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.6323,1.2874,.6564;-.9447,1.0851,1.3359;-1.8866,.4191,.3201;.8014,-.0137,-3.013;-.4221,2.3213,-1.3988;-1.071,2.7955,-1.9208;-1.3954,-1.3895,-.7082;-.7415,-.9928,-1.3142;-.8974,2.0257,-.5667;-1.9729,-1.9377,-1.2406;.5249,.0359,-2.0967;.1773,.9645,-1.9325;2.2463,-.3783,.0752;3.145,-.1038,-.1082;1.7372,-.2177,-.7379;.2735,-2.2728,1.5106;-.3708,-2.1319,.8025;1.123,-2.0952,1.0944;.3792,.4705,2.2535;.2304,-.4904,2.293;1.1393,.5303,1.6611; 0.000000 0.987627 0.000000 0.965255 1.537067 0.000000 4.591283 4.813447 4.303768 0.000000 2.599430 3.046238 2.952609 3.091148 0.000000 3.038306 3.680680 3.366671 3.548250 0.958321 0.000000 3.013947 3.241181 2.137682 3.468509 3.897977 4.369158 0.000000 3.142573 3.373724 2.444490 2.495064 3.330584 3.850679 0.975709 0.000000 1.606540 2.122890 2.084770 3.609680 1.002824 1.567288 3.454224 3.113626 0.000000 3.757074 4.102795 2.828005 3.813115 4.535330 4.866113 0.957856 1.553847 4.161672 0.000000 3.714653 3.878541 3.435538 0.958423 2.570391 3.192588 2.765303 1.809534 2.884972 3.296489 0.000000 3.175063 3.457726 3.103466 1.585520 1.576444 2.216019 3.084371 2.248925 2.036343 3.677597 1.004982 0.000000 4.260933 3.730085 4.216217 3.428927 4.071974 5.006114 3.859749 3.351847 4.009263 4.686600 2.802131 3.180366 0.000000 5.034101 4.497167 5.076778 3.733461 4.502360 5.428257 4.756864 4.165310 4.591966 5.553210 3.292251 3.643739 0.957415 0.000000 3.944918 3.631867 3.828379 2.468477 3.397939 4.285351 3.344625 2.660209 3.464578 4.120117 1.838566 2.293018 0.972678 1.546467 0.000000 4.127508 3.576325 3.650898 5.083782 5.482139 6.266511 2.913454 3.263073 4.915586 3.567531 4.290182 4.726942 3.088888 3.945911 3.379524 0.000000 3.647479 3.311071 3.006264 4.518698 4.967817 5.673224 1.970540 2.432088 4.408809 2.603541 3.729184 4.167509 3.233124 4.159705 3.237323 0.967658 0.000000 4.384678 3.801101 3.997344 4.615966 5.301813 6.150128 3.176423 3.239296 4.880922 3.880923 3.883660 4.406649 2.290928 3.082261 2.694362 0.962485 1.522509 0.000000 2.695248 1.724136 2.979018 5.305553 4.172154 4.993375 3.921792 4.015676 3.464390 4.851850 4.374277 4.219906 2.991902 3.681944 3.356506 2.844043 3.072523 2.911948 0.000000 3.051013 2.186159 3.033313 5.357880 4.686220 5.499715 3.529684 3.769433 3.972472 4.408544 4.430918 4.469274 2.999165 3.796016 3.395723 1.947012 2.297294 2.192865 0.973146 0.000000 3.043751 2.180998 3.311601 4.717816 3.874135 4.779851 3.965324 3.835332 3.368636 4.918999 3.839692 3.745447 2.136875 2.748687 2.583088 2.937577 3.178809 2.685999 0.965494 1.505688 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:-.863,1.9778,.3336;-.0761,1.9523,-.2628;-.5692,1.5067,1.1232;-1.8068,-2.5139,.2142;-2.6339,.3406,-.6361;-3.4885,.5728,-.2698;.0979,-.2889,2.0722;-.4059,-.9023,1.5048;-1.9967,1.0501,-.326;-.0478,-.5631,2.9783;-1.2933,-1.7072,.1487;-1.909,-.9781,-.1663;.9337,-1.4091,-1.5256;.8671,-1.931,-2.3255;.1331,-1.5965,-1.006;2.662,-.1386,.6971;1.9093,-.1851,1.3034;2.4898,-.8341,.0545;1.3269,1.536,-1.1743;1.9677,1.2183,-.5144;1.0908,.7193,-1.632; 1.3458141 0.9851233 0.9154194 -19.15435 -19.14899 -19.13849 -19.13364 -19.11432 -19.11179 -19.11043 -1.05147 -1.03712 -1.02900 -1.02406 -1.01056 -1.00293 -0.99281 -0.58074 -0.56320 -0.55430 -0.54462 -0.52468 -0.52387 -0.51525 -0.45528 -0.42754 -0.42318 -0.41005 -0.39600 -0.38836 -0.36998 -0.35448 -0.34283 -0.33530 -0.33366 -0.31587 -0.30923 -0.30072 -0.01452 0.02356 0.02794 0.03912 0.06950 0.08203 0.09954 0.10297 0.10496 0.12592 0.13288 0.14252 0.14644 0.15275 0.15733 0.16997 0.17507 0.18614 0.19113 0.20059 0.21293 0.21896 0.22447 0.23596 0.23726 0.24295 0.24541 0.25308 0.25371 0.26036 0.27476 0.28020 0.28982 0.29960 0.31167 0.31587 0.35932 0.37981 0.42048 0.42516 0.45044 0.48300 0.49337 0.50420 0.51417 0.52701 0.54022 0.54404 0.55398 0.57118 0.58753 0.59544 0.60856 0.63516 0.64574 0.65623 0.90061 0.91498 0.91911 0.96128 0.97537 0.97919 0.98338 1.00091 1.00935 1.01207 1.02551 1.03233 1.03815 1.04490 1.05483 1.06304 1.06780 1.08152 1.08819 1.11722 1.12598 1.18122 1.22338 1.25357 1.25829 1.26981 1.29186 1.30235 1.30799 1.31434 1.33838 1.37302 1.38002 1.40258 1.42475 1.43047 1.43981 1.47937 1.48159 1.51583 1.52757 1.56335 1.57629 1.58166 1.60909 1.61484 1.63388 1.65556 1.66621 1.70996 1.71850 1.74964 1.77905 1.78695 1.82491 1.83906 2.01241 2.01663 2.03003 2.03372 2.07291 2.11805 2.14068 2.22000 2.25418 2.28638 2.30277 2.34019 2.37099 2.42265 2.46791 2.48254 2.50829 2.52683 2.57556 2.62798 2.64619 2.65075 2.68137 2.70808 2.75754 2.78251 2.81163 2.84684 3.05192 3.06979 3.07377 3.09493 3.11763 3.12058 3.13319 3.13670 3.14615 3.15671 3.16165 3.16993 3.19587 3.20955 3.28227 3.29987 3.30534 3.34218 3.34861 3.36494 3.39319 3.64217 3.67496 3.69363 3.70169 3.72067 3.76661 3.77860 3.86818 3.89698 3.90562 3.91203 3.91998 3.92676 3.95107 4.95570 4.97433 4.98879 5.00072 5.01691 5.03391 5.05317 5.34122 5.36732 5.39756 5.40827 5.42736 5.46921 5.50271 5.63914 5.65948 5.66511 5.66996 5.69131 5.69663 5.71390 49.86351 49.88910 49.89312 49.91347 49.92525 49.93655 49.95565 1-A. -4.3012 -5.3344 1.4827 7.0110 -49.2270 -47.0932 -39.6848 2.0092 -5.1190 3.3242 -3.8920 -1.7582 5.6502 2.0092 -5.1190 3.3242 -68.6486 -45.3143 17.8763 -11.0225 -9.0068 -0.6964 1.0578 -21.2404 -1.5466 8.8350 -784.2166 -511.5906 -294.4693 -12.1495 -55.9859 42.2253 20.5606 -20.8853 19.7648 -203.5748 -237.6822 -138.1087 9.8319 5.4026 -11.5810 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.6548,1.1946,.6312;-.9828,1.0552,1.3384;-1.8356,.3011,.2989;.8325,-.055,-3.0312;-.4749,2.3418,-1.4268;-1.028,2.9905,-1.8695;-1.3974,-1.3872,-.7022;-.7599,-1.0145,-1.3448;-.9702,2.0293,-.6169;-2.0192,-1.9231,-1.2034;.5418,.0315,-2.1184;.1817,.9572,-2.0074;2.1819,-.4013,.1169;3.1241,-.2979,-.0454;1.7303,-.2174,-.7307;.3441,-2.216,1.4791;-.3487,-2.1257,.8055;1.1463,-1.9259,1.0194;.4069,.4959,2.3067;.2647,-.4676,2.3665;1.1601,.546,1.6994; 0.000000 0.985401 0.000000 0.970284 1.541557 0.000000 4.600190 4.860186 4.281948 0.000000 2.635124 3.091884 2.998995 3.166739 0.000000 3.141938 3.746736 3.547767 3.753164 0.960590 0.000000 2.917157 3.209511 2.011088 3.488762 3.909154 4.545633 0.000000 3.096015 3.395951 2.364174 2.510116 3.369391 4.048073 0.978830 0.000000 1.650206 2.184515 2.138702 3.663743 0.999498 1.579978 3.444108 3.136634 0.000000 3.635753 4.050310 2.690293 3.868233 4.541420 5.056607 0.961835 1.559289 4.131069 0.000000 3.706521 3.914319 3.401158 0.961865 2.617143 3.358824 2.789044 1.840432 2.920911 3.349126 0.000000 3.223594 3.544035 3.133504 1.579960 1.638720 2.369958 3.113382 2.283270 2.099953 3.713034 0.999428 0.000000 4.187096 3.691763 4.082516 3.442549 4.118999 5.074804 3.801902 3.341721 4.047452 4.659296 2.806060 3.218547 0.000000 5.052002 4.540078 5.007538 3.771591 4.672103 5.601829 4.696963 4.157806 4.743955 5.516875 3.327759 3.752620 0.961581 0.000000 3.912512 3.641704 3.747627 2.474801 3.449240 4.381339 3.339425 2.685862 3.514752 4.146334 1.844007 2.325513 0.977831 1.555176 0.000000 4.043077 3.532854 3.532682 5.025126 5.467085 6.340634 2.911708 3.261456 4.913554 3.587108 4.246540 4.717183 2.920065 3.705658 3.286268 0.000000 3.572199 3.286954 2.890856 4.517013 4.995789 5.813134 1.979523 2.455136 4.435459 2.620643 3.741114 4.206915 3.138748 4.015569 3.213050 0.970477 0.000000 4.211194 3.677185 3.790836 4.472832 5.179340 6.102810 3.118447 3.170794 4.774969 3.868061 3.747401 4.290040 2.052196 2.774124 2.514531 0.969085 1.523364 0.000000 2.746972 1.783746 3.016303 5.383136 4.257236 5.071760 3.981845 4.120216 3.577007 4.904976 4.451496 4.344578 2.958246 3.680464 3.389166 2.836064 3.114046 2.840591 0.000000 3.075489 2.220894 3.045879 5.443120 4.777970 5.619017 3.609031 3.888751 4.081669 4.480979 4.521088 4.600871 2.956467 3.744562 3.435567 1.962242 2.358396 2.172134 0.975801 0.000000 3.079830 2.232017 3.315984 4.779823 3.958665 4.847711 4.005713 3.922832 3.478982 4.962979 3.901605 3.855727 2.108475 2.759239 2.610214 2.888459 3.195855 2.563738 0.968928 1.508067 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:-.8202,1.9139,.4892;-.0379,1.9722,-.1073;-.5201,1.3455,1.216;-1.8128,-2.5511,-.001;-2.6529,.4255,-.681;-3.5493,.7344,-.5268;.0184,-.4035,2.05;-.4836,-1.0054,1.4636;-2.0318,1.0957,-.2762;-.1638,-.677,2.954;-1.3207,-1.7247,-.0092;-1.956,-1.0028,-.2815;1.0034,-1.2772,-1.5166;1.102,-1.8435,-2.2875;.1597,-1.5285,-1.091;2.5942,-.241,.7021;1.8612,-.2891,1.3364;2.3222,-.8458,-.0046;1.4135,1.6202,-1.0826;2.0435,1.2666,-.4267;1.1814,.8228,-1.5817; 1.3592815 0.9851786 0.9132707 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 4.62D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 -1.69223612e+00 -2.09870145e+00 5.83338064e-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 -0.000097541 0.001986373 0.000286167 -0.000225647 -0.000162797 0.001698121 -0.001295684 -0.003961257 -0.000962209 0.001054314 -0.000398290 -0.003014334 0.001619472 0.000572546 0.000367917 -0.001757140 0.002848314 -0.001595307 0.000330749 0.001871283 0.006069779 0.001918806 0.000760822 -0.003301096 -0.001199734 0.000736172 0.000252747 -0.002258721 -0.002206705 -0.002069247 0.000106701 -0.002162872 0.003603940 0.000347392 0.000676810 -0.001570727 -0.003711210 -0.001804571 0.006242594 0.003801317 0.000743519 -0.000790543 -0.001220334 0.000484408 -0.004241937 -0.001015174 0.000491768 0.004268575 -0.002683918 0.000141661 -0.003288676 0.004087981 0.000836211 -0.002273182 -0.001233465 0.002189683 0.001368358 -0.000339331 -0.003355952 0.001082252 0.003771168 -0.000287123 -0.002133190 0.006242594 0.002309960 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.320012008592 -535.320013571503 -0.000001562911 -535.320013575347 -0.000000003844 -535.320013589037 -0.000000013690 -535.320013589943 -0.000000000906 -535.320013589941 0.000000000002 -535.320013589965 -0.000000000024 -535.320013590 7 5.336079106777e+02 -2.053614791801e+03 5.910372975899e+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) PT5103S Mon Apr 24 13:28:30 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 -0.681088 0.414946 0.300948 0.309949 -0.701962 0.271941 -0.694834 0.364437 0.430121 0.296388 -0.749254 0.419169 -0.705414 0.292401 0.379385 -0.611612 0.361027 0.298398 -0.638940 0.329960 0.314034 -0.00000 -19.16004 -19.15205 -19.14418 -19.13139 -19.10927 -19.10555 -19.10482 -1.05283 -1.03845 -1.03154 -1.02012 -1.00385 -0.99540 -0.98654 -0.58160 -0.56468 -0.55738 -0.54244 -0.51876 -0.51699 -0.50897 -0.45527 -0.42784 -0.42512 -0.40883 -0.39109 -0.38541 -0.36471 -0.35814 -0.34367 -0.33833 -0.33059 -0.31197 -0.30383 -0.29405 -0.01552 0.02138 0.02733 0.03869 0.07057 0.08656 0.10241 0.10335 0.10573 0.11872 0.13475 0.14172 0.14714 0.15462 0.15976 0.17150 0.18139 0.18719 0.18979 0.20453 0.21507 0.22161 0.22766 0.23609 0.23931 0.24312 0.24853 0.24891 0.25398 0.26118 0.27327 0.27452 0.28022 0.29693 0.29863 0.32173 0.36220 0.38465 0.41429 0.42258 0.43762 0.48343 0.49438 0.49938 0.51866 0.52910 0.53626 0.54587 0.55969 0.56855 0.58830 0.59572 0.59868 0.63851 0.64843 0.65684 0.89995 0.91538 0.92154 0.96044 0.96775 0.98081 0.99172 0.99637 1.00907 1.01386 1.02586 1.02826 1.03496 1.04957 1.05020 1.06228 1.06718 1.08254 1.09127 1.10290 1.13816 1.17535 1.22690 1.25413 1.25828 1.27386 1.28466 1.29660 1.30821 1.31268 1.33963 1.36927 1.38085 1.39545 1.41772 1.42583 1.45098 1.48053 1.49821 1.51217 1.51997 1.55209 1.56755 1.58452 1.59624 1.61142 1.62976 1.65933 1.66314 1.71914 1.72886 1.76628 1.78832 1.78951 1.83008 1.83887 2.00689 2.01410 2.01836 2.02658 2.10343 2.15831 2.16672 2.22335 2.24904 2.28518 2.29842 2.30826 2.35089 2.40628 2.45283 2.46732 2.48313 2.50477 2.58312 2.61594 2.63162 2.64809 2.67457 2.70125 2.75198 2.77685 2.82816 2.83499 3.04514 3.06074 3.06866 3.09091 3.11667 3.11959 3.12534 3.13169 3.13916 3.15756 3.16652 3.17808 3.18520 3.21297 3.27851 3.29227 3.29987 3.33799 3.35890 3.36426 3.39527 3.65849 3.67548 3.68120 3.69588 3.71568 3.75847 3.77824 3.86155 3.88882 3.90531 3.90906 3.92043 3.92507 3.94303 4.95387 4.97145 4.98766 5.00298 5.01927 5.03618 5.06205 5.35052 5.37057 5.39907 5.40975 5.41390 5.46172 5.50298 5.62204 5.63124 5.64600 5.66327 5.67541 5.68481 5.70350 49.85924 49.88384 49.88650 49.91408 49.91678 49.93901 49.95135 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 -0.689270 0.408357 0.317314 0.311966 -0.702457 0.282834 -0.692744 0.357534 0.417549 0.298917 -0.721378 0.402037 -0.704298 0.295910 0.368534 -0.619631 0.350956 0.312557 -0.636997 0.328242 0.314068 -0.00000 -1.77303112e+00 -2.21014275e+00 3.37383275e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.5066 -5.6176 0.8575 7.2528 -48.5110 -46.2358 -39.3805 1.5562 -4.2797 3.2965 -3.8019 -1.5267 5.3286 1.5562 -4.2797 3.2965 -74.0298 -47.7214 18.8075 -13.6528 -5.1099 -8.6799 2.2667 -22.3745 -4.4324 12.6359 -773.5369 -502.4164 -293.1911 -16.6529 -29.8069 34.2199 21.7194 -29.0276 13.3274 -198.7071 -228.3511 -139.3045 14.1341 7.4721 -12.7254 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3200136 1.994E-9 1.586E-5 5.100441,-4.6882896,-0.4121514,1.9349366,1.1675158,0.8758098 C01[X(H14O7)] 0.3930205 -0.1142541 -2.8239474 0.000028835 -0.000010451 -0.000028621 -0.000013661 -0.000007755 0.000008478 -0.000001097 0.000010959 0.000016318 0.000013750 0.000015284 0.000005595 -0.000028557 0.000032748 0.000018946 0.000017200 -0.000016137 -0.000008328 0.000006494 -0.000001691 -0.000013285 -0.000013964 0.000006899 -0.000004690 0.000006128 -0.000010997 0.000002413 0.000011530 0.000007566 0.000006879 -0.000033664 -0.000007701 0.000022544 0.000013058 -0.000013094 -0.000022473 -0.000001017 0.000005756 -0.000018907 -0.000011489 -0.000003036 0.000004902 0.000007027 -0.000010052 0.000008064 0.000003182 -0.000034901 -0.000018820 0.000004612 -0.000000571 0.000017496 -0.000009994 0.000024134 0.000015248 0.000039537 -0.000011751 -0.000015970 -0.000019478 0.000014939 -0.000001491 -0.000018431 0.000009853 0.000005703 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.6548,1.1946,.6312;-.9828,1.0552,1.3384;-1.8356,.3011,.2989;.8325,-.055,-3.0312;-.4749,2.3418,-1.4268;-1.028,2.9905,-1.8695;-1.3974,-1.3872,-.7022;-.7599,-1.0145,-1.3448;-.9702,2.0293,-.6169;-2.0192,-1.9231,-1.2034;.5418,.0315,-2.1184;.1817,.9572,-2.0074;2.1819,-.4013,.1169;3.1241,-.2979,-.0454;1.7303,-.2174,-.7307;.3441,-2.216,1.4791;-.3487,-2.1257,.8055;1.1463,-1.9259,1.0194;.4069,.4959,2.3067;.2647,-.4676,2.3665;1.1601,.546,1.6994; Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 7H2O-solo/ CONF101 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:-1.6548,1.1946,.6312;-.9828,1.0552,1.3384;-1.8356,.3011,.2989;.8325,-.055,-3.0312;-.4749,2.3418,-1.4268;-1.028,2.9905,-1.8695;-1.3974,-1.3872,-.7022;-.7599,-1.0145,-1.3448;-.9702,2.0293,-.6169;-2.0192,-1.9231,-1.2034;.5418,.0315,-2.1184;.1817,.9572,-2.0074;2.1819,-.4013,.1169;3.1241,-.2979,-.0454;1.7303,-.2174,-.7307;.3441,-2.216,1.4791;-.3487,-2.1257,.8055;1.1463,-1.9259,1.0194;.4069,.4959,2.3067;.2647,-.4676,2.3665;1.1601,.546,1.6994; Optimization 7H2O-solo/ CONF101 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/CONF101/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 2 4 5 5 5 7 7 7 8 11 11 13 13 16 16 16 19 19 2 3 9 19 11 6 9 12 8 10 17 11 12 15 14 15 17 18 20 20 21 0.9854 0.9703 1.6502 1.7837 0.9619 0.9606 0.9995 1.6387 0.9788 0.9618 1.9795 1.8404 0.9994 1.844 0.9616 0.9778 0.9705 0.9691 1.9622 0.9758 0.9689 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 3 6 6 9 8 8 10 4 4 4 8 8 12 14 17 17 18 7 2 2 20 16 1 1 1 5 5 5 7 7 7 11 11 11 11 11 11 13 16 16 16 17 19 19 19 20 3 9 9 9 12 12 10 17 17 8 12 15 12 15 15 15 18 20 20 16 20 21 21 19 104.0408 109.356 106.4982 107.4118 129.6419 102.7938 106.9245 107.2795 122.1105 124.1659 107.3154 120.475 102.9958 93.6009 105.8839 106.6171 103.5184 101.6612 88.9249 160.3188 103.2593 104.429 101.6937 147.8046 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 1 7 1 5 11 1 7 1 5 11 2 8 9 12 15 2 8 9 12 15 19 11 5 11 13 19 11 5 11 13 4 1 8 3 1 4 1 8 3 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 166.2187 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 164.2485 168.0055 166.8921 169.3914 186.529 171.8534 183.2401 187.3402 172.6873 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 2 2 3 3 3 3 9 9 6 6 6 9 9 9 10 10 10 17 17 17 8 10 4 8 12 18 20 17 18 2 21 1 1 1 1 1 1 1 1 5 5 5 5 5 5 7 7 7 7 7 7 7 7 11 11 11 16 16 16 16 19 19 5 5 5 5 19 19 19 19 11 11 11 11 11 11 11 11 11 11 11 11 17 17 13 13 13 17 17 20 20 20 20 6 12 6 12 20 21 20 21 4 8 15 4 8 15 4 12 15 4 12 15 16 16 14 14 14 7 7 19 19 16 16 -142.7751 79.8538 107.5812 -29.7899 -16.7309 87.428 -126.0672 -21.9083 36.4676 -97.2156 167.9439 159.8268 26.1436 -68.6969 -14.8001 107.6382 -146.2797 121.9112 -115.6505 -9.5684 37.9954 161.7162 23.6608 156.0871 -100.5732 -38.9825 52.7318 -67.2891 36.2938 75.6288 -32.4427 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00051 0.00074 0.00138 0.00144 0.00213 0.00260 0.00359 0.00385 0.00568 0.00660 0.00709 0.00845 0.01019 0.01058 0.01140 0.01309 0.01419 0.01439 0.01474 0.01715 0.01786 0.01899 0.02034 0.02148 0.02309 0.02486 0.02568 0.02947 0.03112 0.03418 0.03710 0.05041 0.05528 0.05789 0.06806 0.07154 0.08380 0.08741 0.10741 0.13083 0.14036 0.15691 0.40502 0.41764 0.45005 0.46471 0.48457 0.48784 0.49851 0.50481 0.50636 0.51080 0.54053 0.54086 0.54182 0.54479 0.71978 Angle between quadratic step and forces= 71.84 degrees. 1 2 3 0.00130624 0.00000185 0.00000000 0.00000247 0.00000089 0.00000089 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 1.86214 1.83357 3.11844 3.37079 1.81766 1.81525 1.88878 3.09673 1.84972 1.81761 3.74076 3.47791 1.88864 3.48467 1.81712 1.84783 1.83393 1.83131 3.70810 1.84400 1.83101 1.81585 1.90862 1.85874 1.87469 2.26268 1.79409 1.86618 1.87238 2.13123 2.16710 1.87301 2.10269 1.79762 1.63364 1.84802 1.86082 1.80674 1.77432 1.55203 2.79809 1.80221 1.82263 1.77489 2.57968 2.90106 2.86668 2.93225 2.91282 2.95644 3.25555 2.99941 3.19814 3.26970 3.01396 -2.49190 1.39371 1.87765 -0.51993 -0.29201 1.52591 -2.20029 -0.38237 0.63648 -1.69673 2.93117 2.78950 0.45629 -1.19899 -0.25831 1.87864 -2.55306 2.12775 -2.01848 -0.16700 0.66315 2.82248 0.41296 2.72423 -1.75533 -0.68037 0.92034 -1.17442 0.63345 1.31997 -0.56623 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00000 -0.00002 -0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00002 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00000 0.00000 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 -0.00003 -0.00002 -0.00035 0.00006 0.00001 -0.00002 0.00000 0.00021 -0.00004 -0.00003 0.00169 -0.00031 0.00001 -0.00062 -0.00002 0.00001 -0.00006 0.00000 0.00328 -0.00012 0.00000 0.00010 0.00117 0.00091 0.00000 -0.00188 -0.00116 -0.00002 0.00128 -0.00052 0.00170 -0.00013 -0.00184 0.00080 -0.00046 0.00010 0.00013 -0.00016 -0.00016 -0.00172 -0.00059 -0.00026 -0.00112 0.00019 -0.00161 -0.00053 -0.00050 0.00006 -0.00005 0.00030 0.00001 -0.00063 -0.00017 -0.00018 0.00053 -0.00256 0.00084 -0.00353 -0.00013 -0.00088 -0.00105 -0.00209 -0.00226 0.00666 0.00391 0.00422 0.00350 0.00075 0.00107 -0.00255 -0.00041 -0.00040 -0.00206 0.00008 0.00009 -0.00173 -0.00094 -0.00160 -0.00070 0.00007 0.00391 0.00203 -0.00156 -0.00209 0.00100 0.00221 -0.00003 -0.00002 -0.00035 0.00005 0.00001 -0.00002 0.00000 0.00021 -0.00004 -0.00003 0.00169 -0.00031 0.00001 -0.00062 -0.00002 0.00001 -0.00006 0.00000 0.00328 -0.00012 0.00000 0.00010 0.00117 0.00091 -0.00000 -0.00188 -0.00116 -0.00002 0.00128 -0.00052 0.00170 -0.00013 -0.00184 0.00080 -0.00046 0.00010 0.00013 -0.00016 -0.00016 -0.00172 -0.00059 -0.00026 -0.00112 0.00019 -0.00161 -0.00053 -0.00050 0.00006 -0.00005 0.00030 0.00001 -0.00063 -0.00017 -0.00018 0.00053 -0.00256 0.00085 -0.00354 -0.00013 -0.00088 -0.00105 -0.00209 -0.00226 0.00666 0.00391 0.00422 0.00350 0.00076 0.00107 -0.00255 -0.00041 -0.00040 -0.00206 0.00008 0.00009 -0.00173 -0.00094 -0.00160 -0.00070 0.00007 0.00391 0.00203 -0.00156 -0.00209 0.00100 0.00221 1.86211 1.83355 3.11809 3.37085 1.81767 1.81523 1.88878 3.09694 1.84968 1.81758 3.74245 3.47760 1.88866 3.48405 1.81710 1.84785 1.83387 1.83131 3.71138 1.84388 1.83101 1.81595 1.90980 1.85965 1.87469 2.26079 1.79293 1.86617 1.87366 2.13071 2.16880 1.87288 2.10084 1.79842 1.63319 1.84812 1.86095 1.80658 1.77416 1.55031 2.79750 1.80195 1.82151 1.77508 2.57807 2.90053 2.86617 2.93231 2.91277 2.95674 3.25555 2.99878 3.19797 3.26952 3.01449 -2.49445 1.39456 1.87411 -0.52006 -0.29288 1.52486 -2.20238 -0.38463 0.64314 -1.69282 2.93539 2.79301 0.45705 -1.19792 -0.26087 1.87823 -2.55347 2.12569 -2.01840 -0.16691 0.66141 2.82154 0.41136 2.72354 -1.75527 -0.67646 0.92237 -1.17598 0.63136 1.32097 -0.56402 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000010 0.003564 0.001307 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.200615e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 393.6680533078 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) -0.0184833646 0.000000 0.985401 0.000000 0.970284 1.541557 0.000000 4.600190 4.860186 4.281948 0.000000 2.635124 3.091884 2.998995 3.166739 0.000000 3.141938 3.746736 3.547767 3.753164 0.960590 0.000000 2.917157 3.209511 2.011088 3.488762 3.909154 4.545633 0.000000 3.096015 3.395951 2.364174 2.510116 3.369391 4.048073 0.978830 0.000000 1.650206 2.184515 2.138702 3.663743 0.999498 1.579978 3.444108 3.136634 0.000000 3.635753 4.050310 2.690293 3.868233 4.541420 5.056607 0.961835 1.559289 4.131069 0.000000 3.706521 3.914319 3.401158 0.961865 2.617143 3.358824 2.789044 1.840432 2.920911 3.349126 0.000000 3.223594 3.544035 3.133504 1.579960 1.638720 2.369958 3.113382 2.283270 2.099953 3.713034 0.999428 0.000000 4.187096 3.691763 4.082516 3.442549 4.118999 5.074804 3.801902 3.341721 4.047452 4.659296 2.806060 3.218547 0.000000 5.052002 4.540078 5.007538 3.771591 4.672103 5.601829 4.696963 4.157806 4.743955 5.516875 3.327759 3.752620 0.961581 0.000000 3.912512 3.641704 3.747627 2.474801 3.449240 4.381339 3.339425 2.685862 3.514752 4.146334 1.844007 2.325513 0.977831 1.555176 0.000000 4.043077 3.532854 3.532682 5.025126 5.467085 6.340634 2.911708 3.261456 4.913554 3.587108 4.246540 4.717183 2.920065 3.705658 3.286268 0.000000 3.572199 3.286954 2.890856 4.517013 4.995789 5.813134 1.979523 2.455136 4.435459 2.620643 3.741114 4.206915 3.138748 4.015569 3.213050 0.970477 0.000000 4.211194 3.677185 3.790836 4.472832 5.179340 6.102810 3.118447 3.170794 4.774969 3.868061 3.747401 4.290040 2.052196 2.774124 2.514531 0.969085 1.523364 0.000000 2.746972 1.783746 3.016303 5.383136 4.257236 5.071760 3.981845 4.120216 3.577007 4.904976 4.451496 4.344578 2.958246 3.680464 3.389166 2.836064 3.114046 2.840591 0.000000 3.075489 2.220894 3.045879 5.443120 4.777970 5.619017 3.609031 3.888751 4.081669 4.480979 4.521088 4.600871 2.956467 3.744562 3.435567 1.962242 2.358396 2.172134 0.975801 0.000000 3.079830 2.232017 3.315984 4.779823 3.958665 4.847711 4.005713 3.922832 3.478982 4.962979 3.901605 3.855727 2.108475 2.759239 2.610214 2.888459 3.195855 2.563738 0.968928 1.508067 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:-.8202,1.9139,.4892;-.0379,1.9722,-.1073;-.5201,1.3455,1.216;-1.8128,-2.5511,-.001;-2.6529,.4255,-.681;-3.5493,.7344,-.5268;.0184,-.4035,2.05;-.4836,-1.0054,1.4636;-2.0318,1.0957,-.2762;-.1638,-.677,2.954;-1.3207,-1.7247,-.0092;-1.956,-1.0028,-.2815;1.0034,-1.2772,-1.5166;1.102,-1.8435,-2.2875;.1597,-1.5285,-1.091;2.5942,-.241,.7021;1.8612,-.2891,1.3364;2.3222,-.8458,-.0046;1.4135,1.6202,-1.0826;2.0435,1.2666,-.4267;1.1814,.8228,-1.5817; 1.3592815 0.9851786 0.9132707 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 4.62D-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 -535.320013589963 -535.320013590 1 5.336079148355e+02 -2.053614791717e+03 5.910372933480e+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. 6385 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068042. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.08D-14 1.52D-09 XBig12= 3.02D+01 1.24D+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= 1.60D+00 1.93D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.71D-02 1.37D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 5.38D-05 8.97D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 8.44D-08 2.96D-05. 37 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 6.40D-11 9.09D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 4.19D-14 2.86D-08. 1 vectors produced by pass 7 Test12= 1.08D-14 1.52D-09 XBig12= 4.34D-17 1.75D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 356 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 61.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 63.881 0.130 60.350 0.192 -0.052 59.624 72.651 0.970 70.821 0.031 0.810 71.615 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1830.400S Mon Apr 24 13:32:20 2023 -19.16004 -19.15205 -19.14418 -19.13139 -19.10927 -19.10555 -19.10482 -1.05283 -1.03845 -1.03154 -1.02012 -1.00385 -0.99540 -0.98654 -0.58160 -0.56468 -0.55738 -0.54244 -0.51876 -0.51699 -0.50897 -0.45527 -0.42784 -0.42512 -0.40883 -0.39109 -0.38541 -0.36471 -0.35814 -0.34367 -0.33833 -0.33059 -0.31197 -0.30383 -0.29405 -0.01552 0.02138 0.02733 0.03869 0.07057 0.08656 0.10241 0.10335 0.10573 0.11872 0.13475 0.14172 0.14714 0.15462 0.15976 0.17150 0.18139 0.18719 0.18979 0.20453 0.21507 0.22161 0.22766 0.23609 0.23931 0.24312 0.24853 0.24891 0.25398 0.26118 0.27327 0.27452 0.28022 0.29693 0.29863 0.32173 0.36220 0.38465 0.41429 0.42258 0.43762 0.48343 0.49438 0.49938 0.51866 0.52910 0.53626 0.54587 0.55969 0.56855 0.58830 0.59572 0.59868 0.63851 0.64843 0.65684 0.89995 0.91538 0.92154 0.96044 0.96775 0.98081 0.99172 0.99637 1.00907 1.01386 1.02586 1.02826 1.03496 1.04957 1.05020 1.06228 1.06718 1.08254 1.09127 1.10290 1.13816 1.17535 1.22690 1.25413 1.25828 1.27386 1.28466 1.29660 1.30821 1.31268 1.33963 1.36927 1.38085 1.39545 1.41772 1.42583 1.45098 1.48053 1.49821 1.51217 1.51997 1.55209 1.56755 1.58452 1.59624 1.61142 1.62976 1.65933 1.66314 1.71914 1.72886 1.76628 1.78832 1.78951 1.83008 1.83887 2.00689 2.01410 2.01836 2.02658 2.10343 2.15831 2.16672 2.22335 2.24904 2.28518 2.29842 2.30826 2.35089 2.40628 2.45283 2.46732 2.48313 2.50477 2.58312 2.61594 2.63162 2.64809 2.67457 2.70125 2.75198 2.77685 2.82816 2.83498 3.04514 3.06073 3.06866 3.09091 3.11667 3.11959 3.12534 3.13169 3.13916 3.15756 3.16652 3.17808 3.18520 3.21297 3.27851 3.29227 3.29987 3.33799 3.35890 3.36426 3.39527 3.65849 3.67548 3.68120 3.69588 3.71568 3.75847 3.77824 3.86155 3.88882 3.90531 3.90906 3.92043 3.92507 3.94303 4.95387 4.97145 4.98766 5.00298 5.01927 5.03618 5.06205 5.35052 5.37057 5.39907 5.40975 5.41390 5.46172 5.50298 5.62204 5.63124 5.64600 5.66327 5.67541 5.68481 5.70350 49.85924 49.88384 49.88650 49.91408 49.91678 49.93901 49.95135 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 -0.689271 0.408357 0.317314 0.311966 -0.702456 0.282834 -0.692744 0.357534 0.417549 0.298917 -0.721379 0.402037 -0.704298 0.295910 0.368534 -0.619631 0.350956 0.312557 -0.636997 0.328242 0.314068 -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 0.036401 -0.002073 -0.036293 -0.007376 -0.039854 0.043882 0.005314 0.00000 -1.77303128e+00 -2.21014315e+00 3.37383167e-01 6.38812488e+01 1.29828190e-01 6.03502317e+01 1.91643701e-01 -5.17545956e-02 5.96242266e+01 -4.8474 -0.0010 -0.0002 0.0003 3.9506 4.5668 57.0893 60.6380 71.2204 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 57.0889 60.6360 71.2184 74.4441 99.7176 101.3714 146.4048 167.1386 189.4275 198.4770 211.3084 223.9471 241.9098 244.7340 254.6827 275.4702 303.1190 316.6051 325.0342 376.7121 424.6557 434.1374 497.2681 514.7291 530.7238 571.1688 595.1831 611.0193 641.7894 657.2825 703.1500 785.6997 828.2339 920.0271 934.9459 1083.6397 1635.7628 1647.8603 1657.2785 1690.4693 1696.9940 1712.9204 1728.4208 3089.0434 3211.6843 3430.9695 3529.4543 3580.5892 3621.7569 3700.9130 3725.3083 3758.8653 3772.9476 3878.1231 3882.6980 3885.7552 3893.6282 4.9420 6.1271 6.5046 6.1824 6.1038 4.9994 5.0365 5.1991 5.6398 5.3007 4.8760 3.1500 2.6308 1.5607 1.4283 1.3222 3.4138 1.1654 3.3592 1.0712 1.0832 1.0647 1.0517 1.0849 1.0385 1.0505 1.0478 1.0680 1.0736 1.0614 1.0494 1.0625 1.0704 1.0552 1.0565 1.0448 1.0753 1.0741 1.0745 1.0735 1.0704 1.0733 1.0668 1.0706 1.0660 1.0637 1.0615 1.0592 1.0585 1.0492 1.0650 1.0727 1.0749 1.0661 1.0687 1.0693 1.0663 0.0095 0.0133 0.0194 0.0202 0.0358 0.0303 0.0636 0.0856 0.1192 0.1230 0.1283 0.0931 0.0907 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AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.6548,1.1946,.6312;-.9828,1.0552,1.3384;-1.8356,.3011,.2989;.8325,-.055,-3.0312;-.4749,2.3418,-1.4268;-1.028,2.9905,-1.8695;-1.3974,-1.3872,-.7022;-.7599,-1.0145,-1.3448;-.9702,2.0293,-.6169;-2.0192,-1.9231,-1.2034;.5418,.0315,-2.1184;.1817,.9572,-2.0074;2.1819,-.4013,.1169;3.1241,-.2979,-.0454;1.7303,-.2174,-.7307;.3441,-2.216,1.4791;-.3487,-2.1257,.8055;1.1463,-1.9259,1.0194;.4069,.4959,2.3067;.2647,-.4676,2.3665;1.1601,.546,1.6994; Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.6548,1.1946,.6312;-.9828,1.0552,1.3384;-1.8356,.3011,.2989;.8325,-.055,-3.0312;-.4749,2.3418,-1.4268;-1.028,2.9905,-1.8695;-1.3974,-1.3872,-.7022;-.7599,-1.0145,-1.3448;-.9702,2.0293,-.6169;-2.0192,-1.9231,-1.2034;.5418,.0315,-2.1184;.1817,.9572,-2.0074;2.1819,-.4013,.1169;3.1241,-.2979,-.0454;1.7303,-.2174,-.7307;.3441,-2.216,1.4791;-.3487,-2.1257,.8055;1.1463,-1.9259,1.0194;.4069,.4959,2.3067;.2647,-.4676,2.3665;1.1601,.546,1.6994; 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/ CONF101 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 393.6680533078 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) -0.0184833646 0.000000 0.985401 0.000000 0.970284 1.541557 0.000000 4.600190 4.860186 4.281948 0.000000 2.635124 3.091884 2.998995 3.166739 0.000000 3.141938 3.746736 3.547767 3.753164 0.960590 0.000000 2.917157 3.209511 2.011088 3.488762 3.909154 4.545633 0.000000 3.096015 3.395951 2.364174 2.510116 3.369391 4.048073 0.978830 0.000000 1.650206 2.184515 2.138702 3.663743 0.999498 1.579978 3.444108 3.136634 0.000000 3.635753 4.050310 2.690293 3.868233 4.541420 5.056607 0.961835 1.559289 4.131069 0.000000 3.706521 3.914319 3.401158 0.961865 2.617143 3.358824 2.789044 1.840432 2.920911 3.349126 0.000000 3.223594 3.544035 3.133504 1.579960 1.638720 2.369958 3.113382 2.283270 2.099953 3.713034 0.999428 0.000000 4.187096 3.691763 4.082516 3.442549 4.118999 5.074804 3.801902 3.341721 4.047452 4.659296 2.806060 3.218547 0.000000 5.052002 4.540078 5.007538 3.771591 4.672103 5.601829 4.696963 4.157806 4.743955 5.516875 3.327759 3.752620 0.961581 0.000000 3.912512 3.641704 3.747627 2.474801 3.449240 4.381339 3.339425 2.685862 3.514752 4.146334 1.844007 2.325513 0.977831 1.555176 0.000000 4.043077 3.532854 3.532682 5.025126 5.467085 6.340634 2.911708 3.261456 4.913554 3.587108 4.246540 4.717183 2.920065 3.705658 3.286268 0.000000 3.572199 3.286954 2.890856 4.517013 4.995789 5.813134 1.979523 2.455136 4.435459 2.620643 3.741114 4.206915 3.138748 4.015569 3.213050 0.970477 0.000000 4.211194 3.677185 3.790836 4.472832 5.179340 6.102810 3.118447 3.170794 4.774969 3.868061 3.747401 4.290040 2.052196 2.774124 2.514531 0.969085 1.523364 0.000000 2.746972 1.783746 3.016303 5.383136 4.257236 5.071760 3.981845 4.120216 3.577007 4.904976 4.451496 4.344578 2.958246 3.680464 3.389166 2.836064 3.114046 2.840591 0.000000 3.075489 2.220894 3.045879 5.443120 4.777970 5.619017 3.609031 3.888751 4.081669 4.480979 4.521088 4.600871 2.956467 3.744562 3.435567 1.962242 2.358396 2.172134 0.975801 0.000000 3.079830 2.232017 3.315984 4.779823 3.958665 4.847711 4.005713 3.922832 3.478982 4.962979 3.901605 3.855727 2.108475 2.759239 2.610214 2.888459 3.195855 2.563738 0.968928 1.508067 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:-.8202,1.9139,.4892;-.0379,1.9722,-.1073;-.5201,1.3455,1.216;-1.8128,-2.5511,-.001;-2.6529,.4255,-.681;-3.5493,.7344,-.5268;.0184,-.4035,2.05;-.4836,-1.0054,1.4636;-2.0318,1.0957,-.2762;-.1638,-.677,2.954;-1.3207,-1.7247,-.0092;-1.956,-1.0028,-.2815;1.0034,-1.2772,-1.5166;1.102,-1.8435,-2.2875;.1597,-1.5285,-1.091;2.5942,-.241,.7021;1.8612,-.2891,1.3364;2.3222,-.8458,-.0046;1.4135,1.6202,-1.0826;2.0435,1.2666,-.4267;1.1814,.8228,-1.5817; 1.3592815 0.9851786 0.9132707 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 4.62D-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 -535.320013589976 -535.320013590 1 5.336079085511e+02 -2.053614790205e+03 5.910372981203e+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. PT27.900S Mon Apr 24 13:32:24 2023 -19.16004 -19.15204 -19.14418 -19.13139 -19.10927 -19.10555 -19.10482 -1.05283 -1.03845 -1.03154 -1.02012 -1.00385 -0.99540 -0.98654 -0.58160 -0.56468 -0.55738 -0.54244 -0.51876 -0.51699 -0.50897 -0.45527 -0.42784 -0.42512 -0.40883 -0.39109 -0.38541 -0.36471 -0.35814 -0.34367 -0.33833 -0.33059 -0.31197 -0.30383 -0.29405 -0.01552 0.02138 0.02733 0.03869 0.07057 0.08656 0.10241 0.10335 0.10573 0.11872 0.13475 0.14172 0.14714 0.15462 0.15976 0.17150 0.18139 0.18719 0.18979 0.20453 0.21507 0.22161 0.22766 0.23609 0.23931 0.24312 0.24853 0.24891 0.25398 0.26118 0.27327 0.27452 0.28022 0.29693 0.29863 0.32173 0.36220 0.38465 0.41429 0.42258 0.43762 0.48343 0.49438 0.49938 0.51866 0.52910 0.53626 0.54587 0.55969 0.56855 0.58830 0.59572 0.59868 0.63851 0.64843 0.65684 0.89995 0.91538 0.92154 0.96044 0.96775 0.98081 0.99172 0.99637 1.00907 1.01386 1.02586 1.02826 1.03496 1.04957 1.05020 1.06228 1.06718 1.08254 1.09127 1.10290 1.13816 1.17535 1.22690 1.25413 1.25828 1.27386 1.28466 1.29660 1.30821 1.31268 1.33963 1.36927 1.38085 1.39545 1.41772 1.42583 1.45098 1.48053 1.49821 1.51217 1.51997 1.55209 1.56755 1.58452 1.59624 1.61142 1.62976 1.65933 1.66314 1.71914 1.72886 1.76628 1.78832 1.78951 1.83008 1.83887 2.00689 2.01410 2.01836 2.02658 2.10343 2.15831 2.16672 2.22335 2.24904 2.28518 2.29842 2.30826 2.35089 2.40628 2.45283 2.46732 2.48313 2.50477 2.58312 2.61594 2.63162 2.64809 2.67457 2.70125 2.75198 2.77685 2.82816 2.83499 3.04514 3.06074 3.06866 3.09091 3.11667 3.11959 3.12534 3.13169 3.13916 3.15756 3.16652 3.17808 3.18520 3.21297 3.27851 3.29227 3.29987 3.33799 3.35890 3.36426 3.39527 3.65849 3.67548 3.68120 3.69588 3.71568 3.75847 3.77824 3.86155 3.88882 3.90531 3.90906 3.92043 3.92507 3.94303 4.95387 4.97145 4.98766 5.00298 5.01927 5.03618 5.06205 5.35052 5.37057 5.39907 5.40975 5.41390 5.46172 5.50298 5.62204 5.63124 5.64600 5.66327 5.67541 5.68481 5.70350 49.85924 49.88384 49.88650 49.91408 49.91678 49.93901 49.95135 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 -0.689270 0.408357 0.317314 0.311966 -0.702457 0.282834 -0.692744 0.357534 0.417549 0.298917 -0.721378 0.402037 -0.704298 0.295910 0.368534 -0.619631 0.350956 0.312557 -0.636997 0.328242 0.314068 -0.00000 -4.5066 -5.6176 0.8575 7.2528 -48.5110 -46.2358 -39.3805 1.5562 -4.2797 3.2965 -3.8019 -1.5267 5.3286 1.5562 -4.2797 3.2965 -74.0298 -47.7214 18.8075 -13.6529 -5.1099 -8.6799 2.2667 -22.3745 -4.4324 12.6359 -773.5369 -502.4164 -293.1911 -16.6529 -29.8069 34.2199 21.7194 -29.0276 13.3274 -198.7071 -228.3511 -139.3045 14.1341 7.4721 -12.7254 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF101 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3200136 RMSD=1.975e-09 Dipole=0.3930203,-0.1142541,-2.8239472 Quadrupole=5.1004412,-4.6882892,-0.412152,1.9349358,1.1675158,0.87581 PG=C01 [X(H14O7)] 0 -1.6547981032 1.1945734682 0.6312332805 0 -0.9828470351 1.0551624846 1.3383839338 0 -1.8355929066 0.3011031513 0.2988561544 0 0.8325440737 -0.0549869976 -3.031207574 0 -0.4748807518 2.3418303902 -1.4267933056 0 -1.0280498311 2.9904799978 -1.869502292 0 -1.3973908363 -1.3871731405 -0.7022314539 0 -0.7599490287 -1.0144781877 -1.3447840548 0 -0.9702011432 2.0292731134 -0.6168788753 0 -2.0192460271 -1.9230904317 -1.203445803 0 0.541784873 0.0315358323 -2.1184328541 0 0.181692316 0.9572065537 -2.0074252142 0 2.1819295085 -0.4012733887 0.1168696381 0 3.1240572605 -0.2978715965 -0.0454295366 0 1.7303300196 -0.2174245809 -0.7307216606 0 0.3440681656 -2.2160060028 1.4791443936 0 -0.3486582198 -2.1257031802 0.8054974422 0 1.1463157997 -1.9258795696 1.0194142235 0 0.4068648035 0.4958994013 2.3067203494 0 0.2647409135 -0.4676455919 2.36646447 0 1.1601336362 0.546011467 1.6993524097 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:-1.6548,1.1946,.6312;-.9828,1.0552,1.3384;-1.8356,.3011,.2989;.8325,-.055,-3.0312;-.4749,2.3418,-1.4268;-1.028,2.9905,-1.8695;-1.3974,-1.3872,-.7022;-.7599,-1.0145,-1.3448;-.9702,2.0293,-.6169;-2.0192,-1.9231,-1.2034;.5418,.0315,-2.1184;.1817,.9572,-2.0074;2.1819,-.4013,.1169;3.1241,-.2979,-.0454;1.7303,-.2174,-.7307;.3441,-2.216,1.4791;-.3487,-2.1257,.8055;1.1463,-1.9259,1.0194;.4069,.4959,2.3067;.2647,-.4676,2.3665;1.1601,.546,1.6994; 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/ CONF101 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 393.6680533078 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) -0.0184833646 0.000000 0.985401 0.000000 0.970284 1.541557 0.000000 4.600190 4.860186 4.281948 0.000000 2.635124 3.091884 2.998995 3.166739 0.000000 3.141938 3.746736 3.547767 3.753164 0.960590 0.000000 2.917157 3.209511 2.011088 3.488762 3.909154 4.545633 0.000000 3.096015 3.395951 2.364174 2.510116 3.369391 4.048073 0.978830 0.000000 1.650206 2.184515 2.138702 3.663743 0.999498 1.579978 3.444108 3.136634 0.000000 3.635753 4.050310 2.690293 3.868233 4.541420 5.056607 0.961835 1.559289 4.131069 0.000000 3.706521 3.914319 3.401158 0.961865 2.617143 3.358824 2.789044 1.840432 2.920911 3.349126 0.000000 3.223594 3.544035 3.133504 1.579960 1.638720 2.369958 3.113382 2.283270 2.099953 3.713034 0.999428 0.000000 4.187096 3.691763 4.082516 3.442549 4.118999 5.074804 3.801902 3.341721 4.047452 4.659296 2.806060 3.218547 0.000000 5.052002 4.540078 5.007538 3.771591 4.672103 5.601829 4.696963 4.157806 4.743955 5.516875 3.327759 3.752620 0.961581 0.000000 3.912512 3.641704 3.747627 2.474801 3.449240 4.381339 3.339425 2.685862 3.514752 4.146334 1.844007 2.325513 0.977831 1.555176 0.000000 4.043077 3.532854 3.532682 5.025126 5.467085 6.340634 2.911708 3.261456 4.913554 3.587108 4.246540 4.717183 2.920065 3.705658 3.286268 0.000000 3.572199 3.286954 2.890856 4.517013 4.995789 5.813134 1.979523 2.455136 4.435459 2.620643 3.741114 4.206915 3.138748 4.015569 3.213050 0.970477 0.000000 4.211194 3.677185 3.790836 4.472832 5.179340 6.102810 3.118447 3.170794 4.774969 3.868061 3.747401 4.290040 2.052196 2.774124 2.514531 0.969085 1.523364 0.000000 2.746972 1.783746 3.016303 5.383136 4.257236 5.071760 3.981845 4.120216 3.577007 4.904976 4.451496 4.344578 2.958246 3.680464 3.389166 2.836064 3.114046 2.840591 0.000000 3.075489 2.220894 3.045879 5.443120 4.777970 5.619017 3.609031 3.888751 4.081669 4.480979 4.521088 4.600871 2.956467 3.744562 3.435567 1.962242 2.358396 2.172134 0.975801 0.000000 3.079830 2.232017 3.315984 4.779823 3.958665 4.847711 4.005713 3.922832 3.478982 4.962979 3.901605 3.855727 2.108475 2.759239 2.610214 2.888459 3.195855 2.563738 0.968928 1.508067 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:-.8202,1.9139,.4892;-.0379,1.9722,-.1073;-.5201,1.3455,1.216;-1.8128,-2.5511,-.001;-2.6529,.4255,-.681;-3.5493,.7344,-.5268;.0184,-.4035,2.05;-.4836,-1.0054,1.4636;-2.0318,1.0957,-.2762;-.1638,-.677,2.954;-1.3207,-1.7247,-.0092;-1.956,-1.0028,-.2815;1.0034,-1.2772,-1.5166;1.102,-1.8435,-2.2875;.1597,-1.5285,-1.091;2.5942,-.241,.7021;1.8612,-.2891,1.3364;2.3222,-.8458,-.0046;1.4135,1.6202,-1.0826;2.0435,1.2666,-.4267;1.1814,.8228,-1.5817; 1.3592815 0.9851786 0.9132707 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 4.62D-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 -535.320013589976 -535.320013590 1 5.336079085511e+02 -2.053614790205e+03 5.910372981203e+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 6.8694 180.49 0.0148 0.000 35 36 0.69428 -535.067569325 2 Singlet-A 7.1177 174.19 0.0204 0.000 34 36 0.69411 3 Singlet-A 7.3109 169.59 0.0268 0.000 33 36 0.69378 4 Singlet-A 7.6698 161.65 0.0232 0.000 32 36 0.67871 32 38 0.11421 5 Singlet-A 7.8038 158.88 0.0336 0.000 30 36 0.16365 31 36 0.61849 31 37 -0.18085 31 38 -0.10206 35 37 0.18546 6 Singlet-A 7.8519 157.90 0.0007 0.000 31 36 -0.16532 35 37 0.65898 35 38 0.12020 7 Singlet-A 7.9166 156.61 0.0457 0.000 30 36 0.63598 30 37 0.17692 31 36 -0.17624 8 Singlet-A 8.0424 154.16 0.0181 0.000 34 37 -0.18217 35 38 0.64887 9 Singlet-A 8.1279 152.54 0.0027 0.000 34 37 0.66700 35 37 -0.10490 35 38 0.15986 10 Singlet-A 8.2077 151.06 0.0653 0.000 29 36 0.66425 11 Singlet-A 8.2834 149.68 0.0184 0.000 33 37 -0.26288 34 38 0.62750 12 Singlet-A 8.3719 148.10 0.0050 0.000 33 37 0.55750 33 39 0.11972 34 38 0.22065 34 39 0.14416 35 39 -0.27292 13 Singlet-A 8.4150 147.34 0.0268 0.000 33 37 0.29674 33 38 -0.20870 34 38 0.14422 34 39 -0.20810 35 39 0.51085 35 40 -0.10337 14 Singlet-A 8.4957 145.94 0.0043 0.000 28 36 0.10078 32 38 -0.13005 32 39 -0.17627 33 38 0.52478 33 39 0.18788 35 39 0.30068 15 Singlet-A 8.6246 143.76 0.0111 0.000 28 36 -0.10061 32 38 -0.17590 32 39 -0.24893 33 38 -0.35272 33 39 0.35910 34 39 0.31232 35 39 0.10599 16 Singlet-A 8.6680 143.04 0.0390 0.000 28 36 -0.33270 32 38 0.22600 32 39 0.29662 33 38 0.11135 34 39 0.40980 35 39 0.14107 17 Singlet-A 8.7056 142.42 0.0117 0.000 28 36 0.31397 31 36 0.15696 31 37 0.38383 31 38 0.23407 32 38 0.21494 32 39 0.17787 33 39 0.13809 34 39 0.13764 18 Singlet-A 8.7223 142.15 0.0217 0.000 28 36 0.43357 30 37 -0.12089 31 36 -0.14549 31 37 -0.35385 31 38 -0.20352 32 38 0.12178 32 39 0.13035 33 38 -0.10993 33 39 0.14247 19 Singlet-A 8.8153 140.65 0.0582 0.000 28 36 -0.19386 30 37 0.15433 32 38 0.17416 32 39 0.13791 33 39 0.47205 34 39 -0.31771 20 Singlet-A 8.8508 140.08 0.0344 0.000 27 36 -0.11639 28 36 0.10405 30 36 -0.18999 30 37 0.53339 30 38 -0.22734 31 37 -0.15461 32 37 0.12002 33 39 -0.12053 34 39 0.11883 PT1677.100S Mon Apr 24 13:35:54 2023 -19.16004 -19.15204 -19.14418 -19.13139 -19.10927 -19.10555 -19.10482 -1.05283 -1.03845 -1.03154 -1.02012 -1.00385 -0.99540 -0.98654 -0.58160 -0.56468 -0.55738 -0.54244 -0.51876 -0.51699 -0.50897 -0.45527 -0.42784 -0.42512 -0.40883 -0.39109 -0.38541 -0.36471 -0.35814 -0.34367 -0.33833 -0.33059 -0.31197 -0.30383 -0.29405 -0.01552 0.02138 0.02733 0.03869 0.07057 0.08656 0.10241 0.10335 0.10573 0.11872 0.13475 0.14172 0.14714 0.15462 0.15976 0.17150 0.18139 0.18719 0.18979 0.20453 0.21507 0.22161 0.22766 0.23609 0.23931 0.24312 0.24853 0.24891 0.25398 0.26118 0.27327 0.27452 0.28022 0.29693 0.29863 0.32173 0.36220 0.38465 0.41429 0.42258 0.43762 0.48343 0.49438 0.49938 0.51866 0.52910 0.53626 0.54587 0.55969 0.56855 0.58830 0.59572 0.59868 0.63851 0.64843 0.65684 0.89995 0.91538 0.92154 0.96044 0.96775 0.98081 0.99172 0.99637 1.00907 1.01386 1.02586 1.02826 1.03496 1.04957 1.05020 1.06228 1.06718 1.08254 1.09127 1.10290 1.13816 1.17535 1.22690 1.25413 1.25828 1.27386 1.28466 1.29660 1.30821 1.31268 1.33963 1.36927 1.38085 1.39545 1.41772 1.42583 1.45098 1.48053 1.49821 1.51217 1.51997 1.55209 1.56755 1.58452 1.59624 1.61142 1.62976 1.65933 1.66314 1.71914 1.72886 1.76628 1.78832 1.78951 1.83008 1.83887 2.00689 2.01410 2.01836 2.02658 2.10343 2.15831 2.16672 2.22335 2.24904 2.28518 2.29842 2.30826 2.35089 2.40628 2.45283 2.46732 2.48313 2.50477 2.58312 2.61594 2.63162 2.64809 2.67457 2.70125 2.75198 2.77685 2.82816 2.83499 3.04514 3.06074 3.06866 3.09091 3.11667 3.11959 3.12534 3.13169 3.13916 3.15756 3.16652 3.17808 3.18520 3.21297 3.27851 3.29227 3.29987 3.33799 3.35890 3.36426 3.39527 3.65849 3.67548 3.68120 3.69588 3.71568 3.75847 3.77824 3.86155 3.88882 3.90531 3.90906 3.92043 3.92507 3.94303 4.95387 4.97145 4.98766 5.00298 5.01927 5.03618 5.06205 5.35052 5.37057 5.39907 5.40975 5.41390 5.46172 5.50298 5.62204 5.63124 5.64600 5.66327 5.67541 5.68481 5.70350 49.85924 49.88384 49.88650 49.91408 49.91678 49.93901 49.95135 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 -0.689270 0.408357 0.317314 0.311966 -0.702457 0.282834 -0.692744 0.357534 0.417549 0.298917 -0.721378 0.402037 -0.704298 0.295910 0.368534 -0.619631 0.350956 0.312557 -0.636997 0.328242 0.314068 -0.00000 -4.5066 -5.6176 0.8575 7.2528 -48.5110 -46.2358 -39.3805 1.5562 -4.2797 3.2965 -3.8019 -1.5267 5.3286 1.5562 -4.2797 3.2965 -74.0298 -47.7214 18.8075 -13.6529 -5.1099 -8.6799 2.2667 -22.3745 -4.4324 12.6359 -773.5369 -502.4164 -293.1911 -16.6529 -29.8069 34.2199 21.7194 -29.0276 13.3274 -198.7071 -228.3511 -139.3045 14.1341 7.4721 -12.7254 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF101 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3200136 RMSD=1.975e-09 PG=C01 [X(H14O7)] 0 -1.6547981032 1.1945734682 0.6312332805 0 -0.9828470351 1.0551624846 1.3383839338 0 -1.8355929066 0.3011031513 0.2988561544 0 0.8325440737 -0.0549869976 -3.031207574 0 -0.4748807518 2.3418303902 -1.4267933056 0 -1.0280498311 2.9904799978 -1.869502292 0 -1.3973908363 -1.3871731405 -0.7022314539 0 -0.7599490287 -1.0144781877 -1.3447840548 0 -0.9702011432 2.0292731134 -0.6168788753 0 -2.0192460271 -1.9230904317 -1.203445803 0 0.541784873 0.0315358323 -2.1184328541 0 0.181692316 0.9572065537 -2.0074252142 0 2.1819295085 -0.4012733887 0.1168696381 0 3.1240572605 -0.2978715965 -0.0454295366 0 1.7303300196 -0.2174245809 -0.7307216606 0 0.3440681656 -2.2160060028 1.4791443936 0 -0.3486582198 -2.1257031802 0.8054974422 0 1.1463157997 -1.9258795696 1.0194142235 0 0.4068648035 0.4958994013 2.3067203494 0 0.2647409135 -0.4676455919 2.36646447 0 1.1601336362 0.546011467 1.6993524097 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:-1.6548,1.1946,.6312;-.9828,1.0552,1.3384;-1.8356,.3011,.2989;.8325,-.055,-3.0312;-.4749,2.3418,-1.4268;-1.028,2.9905,-1.8695;-1.3974,-1.3872,-.7022;-.7599,-1.0145,-1.3448;-.9702,2.0293,-.6169;-2.0192,-1.9231,-1.2034;.5418,.0315,-2.1184;.1817,.9572,-2.0074;2.1819,-.4013,.1169;3.1241,-.2979,-.0454;1.7303,-.2174,-.7307;.3441,-2.216,1.4791;-.3487,-2.1257,.8055;1.1463,-1.9259,1.0194;.4069,.4959,2.3067;.2647,-.4676,2.3665;1.1601,.546,1.6994; 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/ CONF101 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 441 A 399 A 399 560 441 35 35 393.6680533078 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) -0.0184833646 0.000000 0.985401 0.000000 0.970284 1.541557 0.000000 4.600190 4.860186 4.281948 0.000000 2.635124 3.091884 2.998995 3.166739 0.000000 3.141938 3.746736 3.547767 3.753164 0.960590 0.000000 2.917157 3.209511 2.011088 3.488762 3.909154 4.545633 0.000000 3.096015 3.395951 2.364174 2.510116 3.369391 4.048073 0.978830 0.000000 1.650206 2.184515 2.138702 3.663743 0.999498 1.579978 3.444108 3.136634 0.000000 3.635753 4.050310 2.690293 3.868233 4.541420 5.056607 0.961835 1.559289 4.131069 0.000000 3.706521 3.914319 3.401158 0.961865 2.617143 3.358824 2.789044 1.840432 2.920911 3.349126 0.000000 3.223594 3.544035 3.133504 1.579960 1.638720 2.369958 3.113382 2.283270 2.099953 3.713034 0.999428 0.000000 4.187096 3.691763 4.082516 3.442549 4.118999 5.074804 3.801902 3.341721 4.047452 4.659296 2.806060 3.218547 0.000000 5.052002 4.540078 5.007538 3.771591 4.672103 5.601829 4.696963 4.157806 4.743955 5.516875 3.327759 3.752620 0.961581 0.000000 3.912512 3.641704 3.747627 2.474801 3.449240 4.381339 3.339425 2.685862 3.514752 4.146334 1.844007 2.325513 0.977831 1.555176 0.000000 4.043077 3.532854 3.532682 5.025126 5.467085 6.340634 2.911708 3.261456 4.913554 3.587108 4.246540 4.717183 2.920065 3.705658 3.286268 0.000000 3.572199 3.286954 2.890856 4.517013 4.995789 5.813134 1.979523 2.455136 4.435459 2.620643 3.741114 4.206915 3.138748 4.015569 3.213050 0.970477 0.000000 4.211194 3.677185 3.790836 4.472832 5.179340 6.102810 3.118447 3.170794 4.774969 3.868061 3.747401 4.290040 2.052196 2.774124 2.514531 0.969085 1.523364 0.000000 2.746972 1.783746 3.016303 5.383136 4.257236 5.071760 3.981845 4.120216 3.577007 4.904976 4.451496 4.344578 2.958246 3.680464 3.389166 2.836064 3.114046 2.840591 0.000000 3.075489 2.220894 3.045879 5.443120 4.777970 5.619017 3.609031 3.888751 4.081669 4.480979 4.521088 4.600871 2.956467 3.744562 3.435567 1.962242 2.358396 2.172134 0.975801 0.000000 3.079830 2.232017 3.315984 4.779823 3.958665 4.847711 4.005713 3.922832 3.478982 4.962979 3.901605 3.855727 2.108475 2.759239 2.610214 2.888459 3.195855 2.563738 0.968928 1.508067 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:-.8202,1.9139,.4892;-.0379,1.9722,-.1073;-.5201,1.3455,1.216;-1.8128,-2.5511,-.001;-2.6529,.4255,-.681;-3.5493,.7344,-.5268;.0184,-.4035,2.05;-.4836,-1.0054,1.4636;-2.0318,1.0957,-.2762;-.1638,-.677,2.954;-1.3207,-1.7247,-.0092;-1.956,-1.0028,-.2815;1.0034,-1.2772,-1.5166;1.102,-1.8435,-2.2875;.1597,-1.5285,-1.091;2.5942,-.241,.7021;1.8612,-.2891,1.3364;2.3222,-.8458,-.0046;1.4135,1.6202,-1.0826;2.0435,1.2666,-.4267;1.1814,.8228,-1.5817; 1.3592815 0.9851786 0.9132707 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 399 RedAO= T EigKep= 2.78D-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 -535.325669382350 -535.341903470505 -0.016234088155 -535.342015793598 -0.000112323093 -535.342084455112 -0.000068661515 -535.342098975792 -0.000014520680 -535.342099144738 -0.000000168946 -535.342099171803 -0.000000027065 -535.342099176035 -0.000000004232 -535.342099176054 -0.000000000019 -535.342099176 9 5.335437848463e+02 -2.053696741294e+03 5.911612873282e+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. PT563.400S Mon Apr 24 13:37:05 2023 -19.15728 -19.14980 -19.14215 -19.13001 -19.10879 -19.10580 -19.10517 -1.04945 -1.03511 -1.02841 -1.01763 -1.00211 -0.99364 -0.98497 -0.57812 -0.56139 -0.55421 -0.53965 -0.51710 -0.51558 -0.50777 -0.45338 -0.42670 -0.42386 -0.40767 -0.39154 -0.38556 -0.36537 -0.35606 -0.34232 -0.33721 -0.32969 -0.31181 -0.30442 -0.29493 -0.01533 0.02110 0.02701 0.03834 0.06975 0.08617 0.10184 0.10350 0.10667 0.11951 0.13396 0.14132 0.14608 0.15398 0.15762 0.16965 0.18018 0.18406 0.18787 0.20234 0.21222 0.21780 0.22338 0.23343 0.23765 0.23829 0.24666 0.24681 0.25163 0.25709 0.26927 0.27231 0.27446 0.29413 0.29707 0.30984 0.35157 0.36327 0.40005 0.40959 0.41522 0.45307 0.45848 0.47569 0.48121 0.48774 0.49720 0.51461 0.52075 0.52610 0.53724 0.54878 0.55489 0.56802 0.58882 0.59330 0.60672 0.61981 0.64304 0.65195 0.67118 0.67466 0.68508 0.69221 0.71397 0.74039 0.74922 0.76657 0.79073 0.79732 0.80761 0.81340 0.83204 0.83301 0.85219 0.85978 0.87031 0.87240 0.88127 0.89207 0.91575 0.91949 0.92960 0.93553 0.93837 0.94297 0.95609 0.97117 0.97827 0.98157 0.99608 1.00506 1.01210 1.02406 1.02875 1.03745 1.04776 1.05355 1.06886 1.08391 1.08773 1.09475 1.11363 1.12333 1.13711 1.14196 1.15796 1.17011 1.17751 1.19237 1.20244 1.20405 1.22961 1.23604 1.25140 1.27096 1.27349 1.29440 1.30374 1.31151 1.31911 1.33557 1.35742 1.37248 1.37607 1.40233 1.42295 1.44039 1.45473 1.48302 1.48761 1.49435 1.49749 1.51843 1.55316 1.56676 1.56990 1.60839 1.62806 1.64083 1.66654 1.68091 1.71748 1.73688 1.78097 1.84323 1.85285 1.87554 1.90628 1.92578 1.95597 1.98739 2.01932 2.04319 2.07385 2.09736 2.10770 2.18854 2.21111 2.26906 2.29928 2.64116 2.66413 2.70431 2.70963 2.72337 2.74227 2.75464 2.80269 2.83902 2.87233 2.88137 2.91218 2.93769 2.98789 3.07316 3.09621 3.13107 3.14901 3.17033 3.18348 3.20165 3.21408 3.23409 3.26472 3.28877 3.30451 3.31098 3.32817 3.35331 3.36687 3.36753 3.38820 3.39984 3.41052 3.41835 3.42665 3.44140 3.45428 3.45839 3.46494 3.47579 3.49089 3.49687 3.51959 3.52126 3.54013 3.55521 3.60329 3.61787 3.76120 3.78782 3.79922 3.87271 3.89171 3.89501 3.95594 3.96974 4.00839 4.01633 4.03915 4.06861 4.10640 4.11871 4.14122 4.16156 4.16770 4.19672 4.20985 4.26305 4.29703 4.31110 4.32073 4.33176 4.34925 4.36626 4.39692 4.43689 4.61969 4.62478 4.63672 4.64435 4.67090 4.71931 4.75846 4.79301 4.83365 4.83601 4.85241 4.86976 4.87240 4.88904 5.01338 5.03272 5.04829 5.08682 5.08984 5.09897 5.12078 5.16519 5.16893 5.18406 5.19250 5.19737 5.21959 5.22405 5.23664 5.24513 5.25979 5.26998 5.28662 5.29583 5.31448 5.31745 5.33751 5.34681 5.35963 5.36954 5.39595 5.40910 5.43700 5.45652 5.46233 5.46944 5.47972 5.48331 5.50389 5.53147 5.54010 5.55881 5.58391 5.59173 5.59783 5.61249 5.63006 5.63272 5.64646 5.68111 5.69626 5.72283 5.73275 5.74092 5.76418 5.77213 5.79553 5.80279 5.83197 5.89442 6.88348 6.93733 6.97370 6.98123 6.98785 6.99320 7.01207 7.03243 7.04367 7.05986 7.07548 7.07978 7.09331 7.13409 14.33628 14.34595 14.34767 14.35664 14.37620 14.38224 14.39873 14.40487 14.40567 14.41051 14.41673 14.41961 14.42477 14.43562 14.44586 14.45182 14.46115 14.46566 14.47305 14.47602 14.48548 14.65170 14.65702 14.66148 14.66729 14.68690 14.69161 14.71562 15.01045 15.04178 15.05000 15.06460 15.08898 15.11544 15.12481 49.97200 49.99640 50.02356 50.03945 50.04264 50.06823 50.07751 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 -0.710553 0.414177 0.297419 0.259971 -0.724023 0.230337 -0.632539 0.369030 0.487034 0.260667 -0.710984 0.461672 -0.639632 0.256104 0.386201 -0.612000 0.334756 0.287654 -0.602799 0.305933 0.281573 -0.00000 -4.2459 -5.2655 0.7979 6.8110 -47.8171 -45.7997 -39.2363 1.6227 -3.9553 3.1864 -3.5327 -1.5153 5.0480 1.6227 -3.9553 3.1864 -69.9591 -44.9465 18.4018 -13.3576 -4.5048 -8.3869 2.4276 -21.2861 -4.6208 12.1941 -763.1952 -496.7842 -293.0221 -15.6722 -25.6790 34.1642 20.1523 -27.8281 13.1109 -198.0949 -226.1220 -139.1287 14.2358 5.9047 -12.3940 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF101 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3420992 RMSD=5.949e-09 Dipole=0.3676734,-0.1001304,-2.6524266 Quadrupole=4.7920513,-4.4733268,-0.3187246,1.9131636,1.0513819,0.7337429 PG=C01 [X(H14O7)] 0 -1.6547981032 1.1945734682 0.6312332805 0 -0.9828470351 1.0551624846 1.3383839338 0 -1.8355929066 0.3011031513 0.2988561544 0 0.8325440737 -0.0549869976 -3.031207574 0 -0.4748807518 2.3418303902 -1.4267933056 0 -1.0280498311 2.9904799978 -1.869502292 0 -1.3973908363 -1.3871731405 -0.7022314539 0 -0.7599490287 -1.0144781877 -1.3447840548 0 -0.9702011432 2.0292731134 -0.6168788753 0 -2.0192460271 -1.9230904317 -1.203445803 0 0.541784873 0.0315358323 -2.1184328541 0 0.181692316 0.9572065537 -2.0074252142 0 2.1819295085 -0.4012733887 0.1168696381 0 3.1240572605 -0.2978715965 -0.0454295366 0 1.7303300196 -0.2174245809 -0.7307216606 0 0.3440681656 -2.2160060028 1.4791443936 0 -0.3486582198 -2.1257031802 0.8054974422 0 1.1463157997 -1.9258795696 1.0194142235 0 0.4068648035 0.4958994013 2.3067203494 0 0.2647409135 -0.4676455919 2.36646447 0 1.1601336362 0.546011467 1.6993524097