Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 5H2O-solo/ CONF11 gas EM64L-G16RevC.01 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 15 15 25 25 170 (5D, 7F) 6-311+G(d,p) 39 39 C1[X(H10O5)] C1[X(H10O5)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 79.997 0 1 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:1.8968,-1.1782,.3262;1.8616,-.2405,.0148;2.5654,-1.1986,1.0115;-1.6411,-.8464,.333;-.5711,-1.96,.9647;.3577,-1.7247,.7249;1.7556,1.3554,-.4633;2.1462,1.4869,-1.3286;-.6002,-1.9786,1.922;.8035,1.6023,-.5693;-2.2415,-.1754,-.075;-2.6776,-.6286,-.7979;-.8097,1.9302,-.8192;-1.1361,2.6494,-.2765;-1.3623,1.1461,-.5782; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5070860/Gau-87468.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5070860/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/gas/CONF11/ #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 5H2O-solo/ CONF11 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1 1 1 16 1 16 1 1 1 16 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 0 1 1 1 0 1 0 1 1 1 0 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 (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 1 1 1 2 4 4 5 5 7 7 10 11 11 13 13 2 3 6 7 5 11 6 9 8 10 13 12 15 14 15 0.9887 0.9577 1.6812 1.6693 1.6686 0.9885 0.9877 0.9579 0.9585 0.9894 1.665 0.9583 1.665 0.9582 0.9891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 4 4 6 2 2 8 4 4 12 10 10 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 6 6 6 9 9 8 10 10 12 15 15 14 15 15 105.6886 110.5125 117.5475 110.6151 111.8289 106.0138 111.3435 109.292 105.1379 105.4706 110.0459 112.8094 113.1313 110.4036 105.4695 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 1 5 1 7 11 1 5 1 7 11 2 4 6 10 15 2 4 6 10 15 7 11 5 13 13 7 11 5 13 13 4 7 13 5 1 4 7 13 5 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.3442 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.6668 175.3073 178.1749 177.8278 178.3516 178.3916 182.2145 183.4688 183.115 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2 2 3 3 3 3 6 6 6 6 9 9 2 2 8 8 4 4 12 12 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 11 11 11 11 5 5 5 5 7 7 7 7 11 11 11 11 13 13 13 13 13 13 13 13 4 9 4 9 8 10 8 10 12 15 12 15 14 15 14 15 10 14 10 14 14.2937 -105.5632 134.469 14.612 107.1301 -137.0305 -125.4427 -9.6033 107.2128 -13.8724 -134.9886 103.9263 121.2724 2.9457 -120.3615 121.3118 5.324 -115.9422 -112.353 126.3808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 175 A 170 A 260 175 207.5762897833 15 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= 170 RedAO= T EigKep= 7.01D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Berny optimization. local minimum Step number 21 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00020 0.00085 0.00266 0.00361 0.00532 0.01127 0.01366 0.01585 0.01799 0.01920 0.02065 0.02241 0.02509 0.02781 0.03116 0.03565 0.06266 0.06409 0.07808 0.07925 0.08262 0.08979 0.09268 0.10029 0.10511 0.11686 0.12845 0.15845 0.15994 0.48305 0.48350 0.49586 0.49931 0.50984 0.55765 0.55867 0.56005 0.56099 0.57758 -6.23589762e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 1.86448 1.81557 3.28349 3.25212 3.25131 1.86417 1.86208 1.81602 1.81680 1.86450 3.24990 1.81663 3.24756 1.81629 1.86473 1.85498 1.97001 2.18596 1.96861 2.07994 1.85674 2.06679 1.95092 1.84743 1.85139 1.95551 2.08050 2.10630 1.94996 1.85441 3.07518 3.07068 3.02447 3.06346 3.05908 3.12331 3.12978 3.11726 3.19073 3.15867 0.07407 -2.22193 2.36204 0.06603 1.81472 -2.32429 -2.02431 0.11986 2.05285 -0.22622 -2.04448 1.95964 1.94146 -0.24973 -2.09787 1.99412 0.29316 -2.01525 -1.86890 2.10587 0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00002 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00002 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00015 0.00018 0.00019 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00019 -0.00001 0.00019 0.00000 -0.00001 0.00001 -0.00004 0.00008 -0.00019 -0.00012 -0.00001 -0.00001 -0.00015 0.00003 0.00006 -0.00006 0.00013 0.00002 -0.00001 0.00001 0.00019 0.00036 -0.00008 0.00012 -0.00021 -0.00006 0.00053 -0.00009 0.00002 0.00015 0.00064 0.00097 0.00069 0.00103 -0.00023 -0.00028 -0.00015 -0.00020 -0.00011 -0.00053 -0.00051 -0.00093 -0.00024 -0.00029 -0.00032 -0.00037 0.00010 0.00016 -0.00004 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00015 0.00018 0.00019 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00019 -0.00001 0.00019 0.00000 -0.00001 0.00001 -0.00004 0.00008 -0.00019 -0.00012 -0.00001 -0.00001 -0.00015 0.00003 0.00006 -0.00006 0.00013 0.00002 -0.00001 0.00001 0.00019 0.00036 -0.00008 0.00012 -0.00021 -0.00006 0.00053 -0.00009 0.00002 0.00015 0.00064 0.00097 0.00069 0.00103 -0.00023 -0.00028 -0.00015 -0.00020 -0.00011 -0.00053 -0.00051 -0.00093 -0.00024 -0.00029 -0.00032 -0.00037 0.00010 0.00016 -0.00004 0.00003 1.86448 1.81557 3.28364 3.25230 3.25150 1.86416 1.86208 1.81602 1.81680 1.86449 3.25008 1.81663 3.24775 1.81629 1.86472 1.85499 1.96996 2.18604 1.96842 2.07982 1.85673 2.06678 1.95078 1.84745 1.85145 1.95545 2.08063 2.10633 1.94995 1.85442 3.07537 3.07104 3.02439 3.06357 3.05888 3.12325 3.13032 3.11717 3.19075 3.15882 0.07471 -2.22096 2.36273 0.06706 1.81450 -2.32457 -2.02446 0.11966 2.05274 -0.22675 -2.04499 1.95871 1.94122 -0.25002 -2.09819 1.99375 0.29327 -2.01509 -1.86893 2.10590 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000009 0.001420 0.000367 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.135378e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 2 4 4 5 5 7 7 10 11 11 13 13 2 3 6 7 5 11 6 9 8 10 13 12 15 14 15 0.9866 0.9608 1.7375 1.7209 1.7205 0.9865 0.9854 0.961 0.9614 0.9867 1.7198 0.9613 1.7185 0.9611 0.9868 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 4 4 6 2 2 8 4 4 12 10 10 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 6 6 6 9 9 8 10 10 12 15 15 14 15 15 106.2828 112.873 125.2465 112.7932 119.1717 106.3834 118.4182 111.7797 105.8497 106.0768 112.0424 119.2037 120.6823 111.7245 106.2497 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A16 A17 A18 A19 A20 A21 A22 A23 A24 1 5 1 7 11 1 5 1 7 2 4 6 10 15 2 4 6 10 7 11 5 13 13 7 11 5 13 4 7 13 5 1 4 7 13 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 176.1948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 175.937 173.2894 175.5231 175.2726 178.9525 179.3234 178.6057 182.8153 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 2 2 3 3 3 3 6 6 6 6 9 9 2 2 8 8 4 4 12 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 11 11 11 5 5 5 5 7 7 7 7 11 11 11 11 13 13 13 13 13 13 13 4 9 4 9 8 10 8 10 12 15 12 15 14 15 14 15 10 14 10 4.2441 -127.3073 135.3347 3.7834 103.9759 -133.1721 -115.9845 6.8674 117.6195 -12.9615 -117.1401 112.2789 111.2376 -14.3083 -120.1993 114.2548 16.797 -115.4653 -107.08 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0099664363 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:1.8968,-1.1782,.3262;1.8616,-.2405,.0148;2.5654,-1.1986,1.0115;-1.6411,-.8464,.333;-.5711,-1.96,.9647;.3577,-1.7247,.7249;1.7557,1.3554,-.4633;2.1462,1.4869,-1.3286;-.6002,-1.9786,1.922;.8035,1.6023,-.5693;-2.2415,-.1754,-.075;-2.6776,-.6286,-.7979;-.8097,1.9302,-.8192;-1.1361,2.6494,-.2765;-1.3623,1.1461,-.5782; 0.000000 0.988677 0.000000 0.957745 1.551406 0.000000 3.553421 3.568931 4.275460 0.000000 2.666340 3.126824 3.227961 1.668591 0.000000 1.681204 2.229084 2.287591 2.218158 0.987684 0.000000 2.657445 1.669280 3.058355 4.125495 4.294712 3.585074 0.000000 3.146996 2.206788 3.586695 4.748620 4.952257 4.210766 0.958508 0.000000 3.069568 3.566345 3.385061 2.211403 0.957866 1.554029 4.728093 5.488129 0.000000 3.119011 2.203762 3.667220 3.575789 4.114937 3.597572 0.989352 1.546881 4.582547 0.000000 4.276888 4.104574 5.033287 0.988492 2.656325 3.129835 4.297796 4.856655 3.151690 3.560394 0.000000 4.742460 4.627716 5.575743 1.549424 3.052398 3.568427 4.868476 5.294039 3.679132 4.140936 0.958260 0.000000 4.277723 3.541632 4.953020 3.119002 4.286367 4.135842 2.652942 3.032084 4.778762 1.665034 2.652801 3.168128 0.000000 4.920576 4.174015 5.492501 3.584303 4.806944 4.729377 3.173572 3.637558 5.151624 2.223541 3.040068 3.659705 0.958245 0.000000 4.103878 3.559188 4.842727 2.208572 3.557285 3.591340 3.127111 3.604086 4.073711 2.213376 1.665037 2.219840 0.989121 1.549906 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:1.8873,-1.2044,-.2013;1.8498,-.2207,-.1104;2.5666,-1.4951,.4081;-1.6491,-.9166,-.0074;-.5724,-2.1859,.1087;.3532,-1.8707,-.0311;1.7407,1.4326,.0925;2.118,1.9013,-.6536;-.5865,-2.5865,.9787;.7877,1.6978,.1091;-2.254,-.1406,-.103;-2.7027,-.2679,-.9401;-.8283,2.0922,.0365;-1.1442,2.5326,.8268;-1.3793,1.2751,-.0483; 2.1496292 2.1374477 1.0917502 -19.12561 -19.12471 -19.12464 -19.12445 -19.12428 -1.03224 -1.02136 -1.02083 -1.00264 -1.00186 -0.54623 -0.54157 -0.53950 -0.53844 -0.53733 -0.43834 -0.43439 -0.39303 -0.39059 -0.36361 -0.32776 -0.32435 -0.32305 -0.32269 -0.31779 0.00301 0.03563 0.03837 0.06639 0.06891 0.11107 0.12179 0.12849 0.13073 0.14353 0.15120 0.16414 0.17277 0.18572 0.20001 0.20382 0.20819 0.22462 0.23672 0.24873 0.25541 0.27786 0.28022 0.30014 0.30303 0.30827 0.32589 0.33623 0.35950 0.38178 0.47440 0.48550 0.48997 0.51201 0.52111 0.57576 0.57942 0.58424 0.63455 0.63914 0.87675 0.92724 0.93561 0.95716 0.96192 0.97769 1.02420 1.02688 1.02896 1.03435 1.07833 1.08622 1.09656 1.09792 1.11728 1.22764 1.23640 1.25345 1.27592 1.29457 1.30027 1.31228 1.32382 1.36746 1.38180 1.38865 1.39604 1.40412 1.43944 1.45886 1.56529 1.59032 1.60574 1.62318 1.62888 1.70366 1.75815 1.77003 1.78451 1.80493 2.01369 2.02180 2.02462 2.03039 2.04159 2.28492 2.31549 2.31936 2.33873 2.34653 2.50581 2.54301 2.55250 2.57270 2.58982 2.68506 2.69206 2.72745 2.75683 2.76450 3.09586 3.10052 3.11102 3.11671 3.12494 3.13611 3.14290 3.18704 3.19322 3.20884 3.30032 3.30463 3.31706 3.32439 3.33721 3.62164 3.66848 3.70671 3.73802 3.76309 3.88936 3.89711 3.90413 3.91577 3.92834 4.95920 4.97296 4.98074 4.98963 5.00102 5.35568 5.36085 5.40578 5.40758 5.43281 5.66912 5.67431 5.67691 5.68228 5.68518 49.86143 49.86412 49.91818 49.92029 49.93638 1-A. 0.4079 0.0907 1.1251 1.2002 -30.4244 -32.1566 -30.6793 -1.0809 1.5782 -4.5032 0.6624 -1.0698 0.4074 -1.0809 1.5782 -4.5032 10.9092 4.8800 1.4211 4.5254 -2.0670 -9.2152 -5.8558 -0.6402 20.0440 -14.8141 -510.4041 -539.4596 -38.5844 -13.0210 39.1993 -7.1949 -19.3918 2.3335 -5.2864 -163.4889 -86.8356 -80.9628 -20.9185 -24.8404 3.1284 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:1.9457,-1.1265,.5054;1.9313,-.2404,.0718;2.6731,-1.1075,1.1328;-1.6856,-.8676,.2742;-.5877,-2.0035,.9556;.355,-1.7443,.8327;1.7912,1.3126,-.6565;2.1171,1.4283,-1.5536;-.6826,-2.2506,1.8795;.8568,1.6294,-.6663;-2.2592,-.1826,-.144;-2.7479,-.6326,-.8388;-.8148,2.0312,-.7092;-1.1611,2.7472,-.1695;-1.3839,1.2464,-.525; 0.000000 0.986642 0.000000 0.960757 1.558227 0.000000 3.647899 3.676453 4.448954 0.000000 2.718422 3.199185 3.386233 1.720517 0.000000 1.737548 2.307646 2.422579 2.290132 0.985370 0.000000 2.706103 1.720947 3.136313 4.208042 4.387968 3.691145 0.000000 3.285681 2.336827 3.735806 4.803407 5.038755 4.343311 0.961408 0.000000 3.171680 3.760428 3.622786 2.344253 0.960994 1.558413 5.024617 5.758303 0.000000 3.186456 2.279291 3.745198 3.685599 4.232634 3.725637 0.986652 1.554325 4.889271 0.000000 4.358216 4.196413 5.178152 0.986475 2.705372 3.197960 4.347844 4.871747 3.294941 3.642206 0.000000 4.907253 4.783074 5.787938 1.556438 3.125094 3.695682 4.941685 5.331657 3.777889 4.259155 0.961321 0.000000 4.366551 3.648394 5.040842 3.182542 4.370610 4.242651 2.703759 3.110069 5.005231 1.719772 2.703079 3.293869 0.000000 5.011303 4.306539 5.590702 3.679503 4.915683 4.845214 3.318316 3.794955 5.422634 2.359728 3.128895 3.793254 0.961138 0.000000 4.216530 3.682015 4.974839 2.280119 3.659034 3.716397 3.178521 3.653528 4.301452 2.277633 1.718532 2.342995 0.986770 1.558296 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:1.49,1.7436,-.042;.5109,1.861,-.0737;1.827,2.4429,.5242;.6747,-1.8118,-.0783;2.1259,-.8975,.0566;1.9681,.0748,.0331;-1.2074,1.9518,-.0984;-1.6348,2.3239,-.8751;2.7139,-1.0588,.7994;-1.6228,1.0676,.0401;-.1916,-2.2751,-.168;-.1349,-2.7914,-.9769;-2.2273,-.5347,.1973;-2.6995,-.8053,.9895;-1.5199,-1.2076,.0541; 2.0610754 2.0497880 1.0488232 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= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. 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= 170 RedAO= T EigKep= 9.24D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. 1 1.60489338e-01 3.56909596e-02 4.42637756e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 -0.001554200 -0.001881111 -0.001257275 0.000858744 0.001575015 0.000143707 0.003360791 -0.000602402 0.002151973 0.000202840 -0.001831893 0.000320413 -0.002202064 -0.000229085 -0.002095208 0.001534666 -0.000443374 0.000346130 0.000607340 -0.001202454 0.001696993 0.002088221 0.001490747 -0.003083541 0.000131825 -0.001191917 0.003880289 -0.000827144 0.001015357 -0.000817375 0.000178853 0.002314541 0.000247194 -0.002867707 -0.001943949 -0.002266023 0.001931590 -0.000075198 -0.001115352 -0.001884735 0.003345769 0.001255752 -0.001559022 -0.000340046 0.000592323 0.003880289 0.001692976 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -382.366835520182 -382.366844061044 -0.000008540862 -382.366844108988 -0.000000047944 -382.366844150455 -0.000000041466 -382.366844154703 -0.000000004249 -382.366844154755 -0.000000000052 -382.366844154788 -0.000000000033 -382.366844155 7 3.811496330216e+02 -1.312585484961e+03 3.451797677705e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1545802284 LenY= 1545771218 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. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3981.800S Fri Apr 21 23:16:34 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.705315 0.429305 0.265794 0.441265 -0.704576 0.450119 -0.687682 0.261915 0.260023 0.427446 -0.705158 0.265926 -0.696967 0.263952 0.433952 -0.00000 -19.12470 -19.12351 -19.12320 -19.12295 -19.12237 -1.02561 -1.01662 -1.01577 -1.00091 -0.99993 -0.54495 -0.54000 -0.53798 -0.53410 -0.53259 -0.43302 -0.43025 -0.38859 -0.38676 -0.35898 -0.32623 -0.32195 -0.32097 -0.32026 -0.31509 0.00581 0.03657 0.03848 0.06572 0.06739 0.11462 0.12288 0.12706 0.12925 0.14406 0.14970 0.16061 0.17321 0.18695 0.20389 0.20583 0.21211 0.22796 0.23627 0.24407 0.24978 0.27660 0.28242 0.29027 0.29529 0.29879 0.30905 0.33052 0.34998 0.37122 0.48634 0.48948 0.49570 0.50889 0.51206 0.56604 0.59181 0.59504 0.62645 0.63243 0.89019 0.93763 0.94682 0.95734 0.97119 0.98635 1.02614 1.02939 1.03245 1.03766 1.07317 1.07690 1.07773 1.08353 1.11757 1.23831 1.25918 1.26900 1.28817 1.29437 1.29723 1.30137 1.32607 1.35650 1.36015 1.36693 1.39344 1.41458 1.42558 1.45403 1.54158 1.58402 1.59831 1.61303 1.61935 1.70322 1.74854 1.76222 1.77794 1.80656 2.01722 2.02401 2.02685 2.02771 2.03313 2.30701 2.30861 2.31531 2.31648 2.32757 2.45983 2.49061 2.49408 2.50111 2.50758 2.67775 2.68340 2.70021 2.73380 2.73789 3.10279 3.10881 3.11251 3.11657 3.12239 3.13695 3.14005 3.17857 3.18434 3.20332 3.29682 3.30647 3.31269 3.31399 3.32173 3.65128 3.68838 3.70617 3.72580 3.74762 3.88292 3.88869 3.89498 3.90716 3.91159 4.95034 4.97099 4.97518 4.97765 4.98763 5.37706 5.38185 5.38822 5.39306 5.40500 5.65056 5.65635 5.65965 5.67033 5.67577 49.85580 49.85924 49.90849 49.91070 49.92349 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.705381 0.430773 0.270807 0.432247 -0.700475 0.436501 -0.693598 0.266079 0.266972 0.428587 -0.700250 0.268436 -0.701362 0.268907 0.431758 0.00000 7.37663544e-02 6.56174280e-02 3.69930280e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1875 0.1668 0.9403 0.9732 -29.8450 -29.3759 -30.0948 0.7593 4.6611 0.8314 -0.0731 0.3960 -0.3229 0.7593 4.6611 0.8314 4.6907 7.2982 0.3283 4.8482 1.6464 23.9151 -3.8491 -3.5875 -12.1137 10.2889 -530.3428 -522.9035 -39.7510 0.8423 15.9711 16.3279 32.3382 2.7901 0.6551 -165.0117 -82.4170 -82.1669 -23.3597 33.6975 -2.6887 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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 -382.3668442 5.173E-9 1.65E-5 0.3974748,-2.712021,2.3145462,0.0504288,1.1719636,-2.2299131 C01 [X(H10O5)] 0.0679453 0.0936388 0.3649805 0.000041322 -0.000014319 -0.000011110 -0.000030363 0.000000025 0.000000919 -0.000008790 -0.000006096 0.000019098 0.000005659 0.000015649 0.000003129 -0.000022048 -0.000016176 0.000022452 0.000013981 0.000026599 -0.000016605 -0.000014567 0.000024132 -0.000027045 0.000005264 -0.000011805 0.000005696 0.000003549 -0.000003377 0.000000958 0.000017599 0.000003449 0.000013476 -0.000006688 -0.000040350 -0.000007179 0.000007479 0.000021984 0.000000038 -0.000012879 -0.000016769 0.000009674 0.000012431 0.000000900 0.000007191 -0.000011947 0.000016155 -0.000020691 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:1.9457,-1.1265,.5054;1.9313,-.2404,.0718;2.6731,-1.1075,1.1328;-1.6856,-.8676,.2742;-.5877,-2.0035,.9556;.355,-1.7443,.8327;1.7912,1.3126,-.6565;2.1171,1.4283,-1.5536;-.6826,-2.2506,1.8795;.8568,1.6294,-.6663;-2.2592,-.1826,-.144;-2.7479,-.6326,-.8388;-.8148,2.0312,-.7092;-1.1611,2.7472,-.1695;-1.3839,1.2464,-.525; Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 5H2O-solo/ CONF11 gas EM64L-G16RevC.01 39 C1[X(H10O5)] 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 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:1.9457,-1.1265,.5054;1.9313,-.2404,.0718;2.6731,-1.1075,1.1328;-1.6856,-.8676,.2742;-.5877,-2.0035,.9556;.355,-1.7443,.8327;1.7912,1.3126,-.6565;2.1171,1.4283,-1.5536;-.6826,-2.2506,1.8795;.8568,1.6294,-.6663;-2.2592,-.1826,-.144;-2.7479,-.6326,-.8388;-.8148,2.0312,-.7092;-1.1611,2.7472,-.1695;-1.3839,1.2464,-.525; Optimization 5H2O-solo/ CONF11 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 1 1 1 16 1 16 1 1 1 16 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 0 1 1 1 0 1 0 1 1 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/gas/CONF11/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 2 4 4 5 5 7 7 10 11 11 13 13 2 3 6 7 5 11 6 9 8 10 13 12 15 14 15 0.9866 0.9608 1.7375 1.7209 1.7205 0.9865 0.9854 0.961 0.9614 0.9867 1.7198 0.9613 1.7185 0.9611 0.9868 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 4 4 6 2 2 8 4 4 12 10 10 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 6 6 6 9 9 8 10 10 12 15 15 14 15 15 106.2828 112.873 125.2465 112.7932 119.1717 106.3834 118.4182 111.7797 105.8497 106.0768 112.0424 119.2037 120.6823 111.7245 106.2497 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 1 5 1 7 11 1 5 1 7 11 2 4 6 10 15 2 4 6 10 15 7 11 5 13 13 7 11 5 13 13 4 7 13 5 1 4 7 13 5 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 176.1948 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 175.937 173.2894 175.5231 175.2726 178.9525 179.3234 178.6057 182.8153 180.9787 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2 2 3 3 3 3 6 6 6 6 9 9 2 2 8 8 4 4 12 12 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 11 11 11 11 5 5 5 5 7 7 7 7 11 11 11 11 13 13 13 13 13 13 13 13 4 9 4 9 8 10 8 10 12 15 12 15 14 15 14 15 10 14 10 14 4.2441 -127.3073 135.3347 3.7834 103.9759 -133.1721 -115.9845 6.8674 117.6195 -12.9615 -117.1401 112.2789 111.2376 -14.3083 -120.1993 114.2548 16.797 -115.4653 -107.08 120.6577 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00012 0.00060 0.00118 0.00165 0.00256 0.00322 0.00416 0.00776 0.00840 0.01024 0.01205 0.01466 0.01586 0.01673 0.01777 0.02019 0.02110 0.02203 0.02359 0.02373 0.02391 0.02535 0.02652 0.02704 0.06915 0.07188 0.07224 0.07354 0.07871 0.43977 0.44115 0.45151 0.45821 0.46168 0.54206 0.54244 0.54307 0.54341 0.54436 Angle between quadratic step and forces= 76.80 degrees. 1 2 3 0.00586142 0.00002645 0.00000000 0.00002461 0.00000481 0.00000481 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 1.86448 1.81557 3.28349 3.25212 3.25131 1.86417 1.86208 1.81602 1.81680 1.86450 3.24990 1.81663 3.24756 1.81629 1.86473 1.85498 1.97001 2.18596 1.96861 2.07994 1.85674 2.06679 1.95092 1.84743 1.85139 1.95551 2.08050 2.10630 1.94996 1.85441 3.07518 3.07068 3.02447 3.06346 3.05908 3.12331 3.12978 3.11726 3.19073 3.15867 0.07407 -2.22193 2.36204 0.06603 1.81472 -2.32429 -2.02431 0.11986 2.05285 -0.22622 -2.04448 1.95964 1.94146 -0.24973 -2.09787 1.99412 0.29316 -2.01525 -1.86890 2.10587 0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00002 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00002 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 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 0.00001 0.00005 0.00040 0.00032 0.00029 -0.00008 0.00010 -0.00003 -0.00003 -0.00006 0.00024 -0.00003 0.00031 -0.00000 -0.00004 -0.00039 -0.00302 -0.00329 0.00089 0.00278 0.00024 0.00024 0.00077 0.00039 0.00014 -0.00035 -0.00082 -0.00068 0.00006 0.00015 0.00108 -0.00027 0.00122 -0.00060 -0.00129 -0.00075 -0.00059 -0.00015 -0.00090 -0.00062 -0.00716 -0.01221 -0.01586 -0.02090 0.01535 0.01710 0.00689 0.00865 -0.00022 0.00132 0.00372 0.00525 -0.00845 -0.00770 -0.00725 -0.00650 0.00480 0.00571 0.00604 0.00695 0.00001 0.00005 0.00040 0.00032 0.00029 -0.00008 0.00010 -0.00003 -0.00003 -0.00006 0.00024 -0.00003 0.00031 -0.00000 -0.00004 -0.00041 -0.00304 -0.00331 0.00089 0.00277 0.00023 0.00024 0.00077 0.00039 0.00014 -0.00035 -0.00082 -0.00068 0.00006 0.00015 0.00108 -0.00027 0.00121 -0.00061 -0.00130 -0.00076 -0.00059 -0.00015 -0.00091 -0.00062 -0.00717 -0.01221 -0.01585 -0.02089 0.01535 0.01710 0.00689 0.00865 -0.00022 0.00132 0.00372 0.00526 -0.00845 -0.00770 -0.00725 -0.00650 0.00479 0.00571 0.00604 0.00695 1.86450 1.81562 3.28389 3.25244 3.25160 1.86409 1.86218 1.81599 1.81677 1.86444 3.25014 1.81660 3.24787 1.81629 1.86469 1.85457 1.96697 2.18266 1.96950 2.08271 1.85697 2.06703 1.95169 1.84782 1.85153 1.95516 2.07968 2.10563 1.95002 1.85456 3.07626 3.07041 3.02568 3.06285 3.05778 3.12255 3.12919 3.11711 3.18982 3.15805 0.06690 -2.23414 2.34619 0.04514 1.83007 -2.30719 -2.01742 0.12851 2.05263 -0.22491 -2.04076 1.96490 1.93301 -0.25743 -2.10512 1.98762 0.29796 -2.00954 -1.86286 2.11283 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000009 0.020290 0.005863 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.607876e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 175 A 170 A 170 260 175 25 25 203.8987347664 15 15 15 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) -0.0094947526 0.000000 0.986642 0.000000 0.960757 1.558227 0.000000 3.647899 3.676453 4.448954 0.000000 2.718422 3.199185 3.386233 1.720517 0.000000 1.737548 2.307646 2.422579 2.290132 0.985370 0.000000 2.706103 1.720947 3.136313 4.208042 4.387968 3.691145 0.000000 3.285681 2.336827 3.735806 4.803407 5.038755 4.343311 0.961408 0.000000 3.171680 3.760428 3.622786 2.344253 0.960994 1.558413 5.024617 5.758303 0.000000 3.186456 2.279291 3.745198 3.685599 4.232634 3.725637 0.986652 1.554325 4.889271 0.000000 4.358216 4.196413 5.178152 0.986475 2.705372 3.197960 4.347844 4.871747 3.294941 3.642206 0.000000 4.907253 4.783074 5.787938 1.556438 3.125094 3.695682 4.941685 5.331657 3.777889 4.259155 0.961321 0.000000 4.366551 3.648394 5.040842 3.182542 4.370610 4.242651 2.703759 3.110069 5.005231 1.719772 2.703079 3.293869 0.000000 5.011303 4.306539 5.590702 3.679503 4.915683 4.845214 3.318316 3.794955 5.422634 2.359728 3.128895 3.793254 0.961138 0.000000 4.216530 3.682015 4.974839 2.280119 3.659034 3.716397 3.178521 3.653528 4.301452 2.277633 1.718532 2.342995 0.986770 1.558296 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:1.49,1.7436,-.042;.5109,1.861,-.0737;1.827,2.4429,.5242;.6747,-1.8118,-.0783;2.1259,-.8975,.0566;1.9681,.0748,.0331;-1.2074,1.9518,-.0984;-1.6348,2.3239,-.8751;2.7139,-1.0588,.7994;-1.6228,1.0676,.0401;-.1916,-2.2751,-.168;-.1349,-2.7914,-.9769;-2.2273,-.5347,.1973;-2.6995,-.8053,.9895;-1.5199,-1.2076,.0541; 2.0610754 2.0497880 1.0488232 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= 170 RedAO= T EigKep= 9.24D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -382.366844154789 -382.366844155 1 3.811496370373e+02 -1.312585491186e+03 3.451797699804e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1545802284 LenY= 1545771218 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. Using compressed storage, NAtomX= 15. Will process 16 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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. 4576 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=109650402. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1651507200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 7.55D-15 2.08D-09 XBig12= 2.14D+01 1.16D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.55D-15 2.08D-09 XBig12= 1.19D+00 1.69D-01. 45 vectors produced by pass 2 Test12= 7.55D-15 2.08D-09 XBig12= 8.22D-03 1.31D-02. 45 vectors produced by pass 3 Test12= 7.55D-15 2.08D-09 XBig12= 2.19D-05 8.12D-04. 45 vectors produced by pass 4 Test12= 7.55D-15 2.08D-09 XBig12= 2.66D-08 1.75D-05. 24 vectors produced by pass 5 Test12= 7.55D-15 2.08D-09 XBig12= 1.60D-11 6.83D-07. 3 vectors produced by pass 6 Test12= 7.55D-15 2.08D-09 XBig12= 1.15D-14 1.49D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 252 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 43.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 47.109 0.096 46.860 0.646 0.006 37.287 51.425 0.205 51.351 1.276 0.241 46.794 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1644.300S Fri Apr 21 23:23:58 2023 -19.12471 -19.12351 -19.12320 -19.12295 -19.12237 -1.02561 -1.01662 -1.01577 -1.00091 -0.99993 -0.54495 -0.54000 -0.53798 -0.53410 -0.53259 -0.43302 -0.43025 -0.38859 -0.38676 -0.35898 -0.32623 -0.32195 -0.32097 -0.32026 -0.31509 0.00581 0.03657 0.03848 0.06572 0.06739 0.11462 0.12288 0.12706 0.12925 0.14406 0.14970 0.16061 0.17321 0.18695 0.20389 0.20583 0.21211 0.22796 0.23627 0.24407 0.24978 0.27660 0.28242 0.29027 0.29529 0.29879 0.30905 0.33052 0.34998 0.37122 0.48634 0.48948 0.49570 0.50889 0.51206 0.56604 0.59181 0.59504 0.62645 0.63243 0.89019 0.93763 0.94682 0.95734 0.97119 0.98635 1.02614 1.02939 1.03245 1.03766 1.07317 1.07690 1.07773 1.08353 1.11757 1.23831 1.25918 1.26900 1.28817 1.29437 1.29723 1.30137 1.32607 1.35650 1.36015 1.36693 1.39344 1.41458 1.42558 1.45403 1.54158 1.58402 1.59831 1.61303 1.61935 1.70322 1.74854 1.76222 1.77794 1.80656 2.01722 2.02401 2.02685 2.02771 2.03313 2.30701 2.30861 2.31531 2.31648 2.32757 2.45983 2.49061 2.49408 2.50111 2.50758 2.67775 2.68340 2.70021 2.73380 2.73789 3.10279 3.10881 3.11251 3.11657 3.12239 3.13695 3.14005 3.17857 3.18434 3.20332 3.29682 3.30647 3.31269 3.31399 3.32173 3.65128 3.68838 3.70617 3.72580 3.74762 3.88292 3.88869 3.89498 3.90716 3.91159 4.95034 4.97099 4.97518 4.97765 4.98763 5.37706 5.38185 5.38822 5.39306 5.40500 5.65056 5.65635 5.65965 5.67033 5.67577 49.85580 49.85924 49.90849 49.91070 49.92349 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.705381 0.430773 0.270807 0.432247 -0.700475 0.436501 -0.693598 0.266078 0.266972 0.428587 -0.700250 0.268436 -0.701362 0.268907 0.431758 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 O O O O O -0.003801 0.002998 0.001067 0.000433 -0.000697 -0.00000 7.37665344e-02 6.56175466e-02 3.69930758e-01 4.71088986e+01 9.64391286e-02 4.68603467e+01 6.46080480e-01 5.83930880e-03 3.72868917e+01 -4.2997 -3.8894 -1.7495 -0.0007 0.0001 0.0011 25.6597 46.6873 70.8087 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.6529 46.6869 70.8086 75.3263 184.4480 188.4853 202.1525 234.1143 246.3226 249.5809 275.4380 309.0020 313.2810 315.3502 429.2893 446.8477 473.4847 487.5411 555.5662 747.1550 835.7364 895.4672 919.1301 1026.5804 1641.4303 1652.1622 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0.169482 0.390247 9 0.143807e+01 0.157781 0.363304 10 0.142831e+01 0.154823 0.356493 11 0.135998e+01 0.133533 0.307470 12 0.129051e+01 0.110763 0.255040 13 0.128290e+01 0.108192 0.249120 14 0.127930e+01 0.106973 0.246314 15 0.114414e+01 0.058480 0.134655 16 0.113090e+01 0.053424 0.123013 17 0.111332e+01 0.046620 0.107347 18 0.110511e+01 0.043404 0.099942 19 0.107353e+01 0.030815 0.070954 0.100000e+01 0.000000 0.000000 0.335892e+08 7.526200 17.329716 0.412302e+06 5.615215 12.929511 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1875 0.1668 0.9403 0.9732 -29.8450 -29.3759 -30.0948 0.7593 4.6611 0.8314 -0.0731 0.3960 -0.3229 0.7593 4.6611 0.8314 4.6908 7.2982 0.3283 4.8482 1.6463 23.9151 -3.8491 -3.5875 -12.1137 10.2889 -530.3427 -522.9035 -39.7509 0.8423 15.9711 16.3279 32.3382 2.7901 0.6551 -165.0117 -82.4170 -82.1669 -23.3597 33.6975 -2.6887 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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 -382.3668442 2.721E-9 1.65E-5 0.1237858 0.1363246 -382.2305195 -382.2295753 -382.2815236 0.3974751,-2.7120223,2.3145471,0.0504281,1.171964,-2.2299124 C01 [X(H10O5)] 0.0679454 0.0936388 0.364981 -0.7719642 0.0149426 0.1140017 0.0620676 -0.8638015 0.2075037 0.1231049 0.1808642 -0.6643488 0.2643506 -0.1001013 0.020671 -0.1011514 0.7941173 -0.3080049 0.0068814 -0.3161439 0.4505844 0.2329488 -0.0417502 -0.0635232 -0.0925938 0.2841727 -0.0194399 -0.0539565 0.011219 0.2754109 0.5793048 -0.2821607 0.1907081 -0.2789978 0.4969175 -0.2221104 0.1896015 -0.2420593 0.430388 -0.960815 -0.0072 0.0500081 0.0220347 -0.818868 0.0993674 0.0223107 0.0664177 -0.4937384 0.8347353 0.2141788 -0.1361168 0.2091558 0.3823142 -0.0440078 -0.1561106 -0.0249306 0.2574416 -0.9378617 0.0553131 0.0442066 0.0808451 -0.8828411 0.0753335 0.0050477 0.056142 -0.4832728 0.3113188 0.0415189 -0.0333078 0.0237685 0.3050384 0.0423712 0.0205319 0.0373299 0.1829569 0.2731157 0.0275439 -0.0663127 0.0066991 0.340309 0.0139177 -0.0196842 0.0351936 0.1829018 0.935487 -0.1587289 -0.0438417 -0.1644704 0.3415597 0.0273712 -0.0616155 0.0428173 0.2279496 -0.8622146 0.012927 -0.0331637 0.0542832 -0.8103316 0.2361882 -0.0131412 0.2239067 -0.6331378 0.3287923 -0.0044769 -0.027199 -0.0491257 0.2069465 -0.0620726 -0.042714 -0.0315615 0.265355 -0.8957549 -0.1128522 -0.0653984 -0.0805111 -0.8647872 0.1051249 -0.0848763 0.1368839 -0.548281 0.2388584 0.0389147 0.0670036 -0.0041356 0.2908813 -0.0343688 0.0649215 -0.0723039 0.2687579 0.4296989 0.3019312 -0.0177357 0.3121318 0.7983729 -0.1171734 -0.0003015 -0.1037751 0.2810327 46.8835833|0.0080964|44.9526572|0.2958445|-4.0860147|39.4198966 0.000041306 -0.000014301 -0.000011111 -0.000030361 0.000000000 0.000000930 -0.000008788 -0.000006096 0.000019095 0.000005663 0.000015652 0.000003132 -0.000022095 -0.000016199 0.000022405 0.000014052 0.000026634 -0.000016622 -0.000014608 0.000024139 -0.000027050 0.000005258 -0.000011800 0.000005698 0.000003533 -0.000003383 0.000001012 0.000017646 0.000003439 0.000013476 -0.000006677 -0.000040343 -0.000007168 0.000007474 0.000021979 0.000000030 -0.000012867 -0.000016772 0.000009651 0.000012421 0.000000925 0.000007209 -0.000011957 0.000016127 -0.000020686 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:1.9457,-1.1265,.5054;1.9313,-.2404,.0718;2.6731,-1.1075,1.1328;-1.6856,-.8676,.2742;-.5877,-2.0035,.9556;.355,-1.7443,.8327;1.7912,1.3126,-.6565;2.1171,1.4283,-1.5536;-.6826,-2.2506,1.8795;.8568,1.6294,-.6663;-2.2592,-.1826,-.144;-2.7479,-.6326,-.8388;-.8148,2.0312,-.7092;-1.1611,2.7472,-.1695;-1.3839,1.2464,-.525; Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 C1[X(H10O5)] 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 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:1.9457,-1.1265,.5054;1.9313,-.2404,.0718;2.6731,-1.1075,1.1328;-1.6856,-.8676,.2742;-.5877,-2.0035,.9556;.355,-1.7443,.8327;1.7912,1.3126,-.6565;2.1171,1.4283,-1.5536;-.6826,-2.2506,1.8795;.8568,1.6294,-.6663;-2.2592,-.1826,-.144;-2.7479,-.6326,-.8388;-.8148,2.0312,-.7092;-1.1611,2.7472,-.1695;-1.3839,1.2464,-.525; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-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 5H2O-solo/ CONF11 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 1 1 1 16 1 16 1 1 1 16 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 0 1 1 1 0 1 0 1 1 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 175 A 170 A 170 260 175 25 25 203.8987347664 15 15 15 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) -0.0094947526 0.000000 0.986642 0.000000 0.960757 1.558227 0.000000 3.647899 3.676453 4.448954 0.000000 2.718422 3.199185 3.386233 1.720517 0.000000 1.737548 2.307646 2.422579 2.290132 0.985370 0.000000 2.706103 1.720947 3.136313 4.208042 4.387968 3.691145 0.000000 3.285681 2.336827 3.735806 4.803407 5.038755 4.343311 0.961408 0.000000 3.171680 3.760428 3.622786 2.344253 0.960994 1.558413 5.024617 5.758303 0.000000 3.186456 2.279291 3.745198 3.685599 4.232634 3.725637 0.986652 1.554325 4.889271 0.000000 4.358216 4.196413 5.178152 0.986475 2.705372 3.197960 4.347844 4.871747 3.294941 3.642206 0.000000 4.907253 4.783074 5.787938 1.556438 3.125094 3.695682 4.941685 5.331657 3.777889 4.259155 0.961321 0.000000 4.366551 3.648394 5.040842 3.182542 4.370610 4.242651 2.703759 3.110069 5.005231 1.719772 2.703079 3.293869 0.000000 5.011303 4.306539 5.590702 3.679503 4.915683 4.845214 3.318316 3.794955 5.422634 2.359728 3.128895 3.793254 0.961138 0.000000 4.216530 3.682015 4.974839 2.280119 3.659034 3.716397 3.178521 3.653528 4.301452 2.277633 1.718532 2.342995 0.986770 1.558296 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:1.49,1.7436,-.042;.5109,1.861,-.0737;1.827,2.4429,.5242;.6747,-1.8118,-.0783;2.1259,-.8975,.0566;1.9681,.0748,.0331;-1.2074,1.9518,-.0984;-1.6348,2.3239,-.8751;2.7139,-1.0588,.7994;-1.6228,1.0676,.0401;-.1916,-2.2751,-.168;-.1349,-2.7914,-.9769;-2.2273,-.5347,.1973;-2.6995,-.8053,.9895;-1.5199,-1.2076,.0541; 2.0610754 2.0497880 1.0488232 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= 170 RedAO= T EigKep= 9.24D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -382.366844154787 -382.366844155 1 3.811496310518e+02 -1.312585489152e+03 3.451797739313e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1545802284 LenY= 1545771218 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. PT35.700S Fri Apr 21 23:24:09 2023 -19.12470 -19.12351 -19.12320 -19.12295 -19.12237 -1.02561 -1.01662 -1.01577 -1.00091 -0.99993 -0.54495 -0.54000 -0.53798 -0.53410 -0.53259 -0.43302 -0.43025 -0.38859 -0.38676 -0.35898 -0.32623 -0.32195 -0.32097 -0.32026 -0.31509 0.00581 0.03657 0.03848 0.06572 0.06739 0.11462 0.12288 0.12706 0.12925 0.14406 0.14970 0.16061 0.17321 0.18695 0.20389 0.20583 0.21211 0.22796 0.23627 0.24407 0.24978 0.27660 0.28242 0.29027 0.29529 0.29879 0.30905 0.33052 0.34998 0.37122 0.48634 0.48948 0.49570 0.50889 0.51206 0.56604 0.59181 0.59504 0.62645 0.63243 0.89019 0.93763 0.94682 0.95734 0.97119 0.98635 1.02614 1.02939 1.03245 1.03766 1.07317 1.07690 1.07773 1.08353 1.11757 1.23831 1.25918 1.26900 1.28817 1.29437 1.29723 1.30137 1.32607 1.35650 1.36015 1.36693 1.39344 1.41458 1.42558 1.45403 1.54158 1.58402 1.59831 1.61303 1.61935 1.70322 1.74854 1.76222 1.77794 1.80656 2.01722 2.02401 2.02685 2.02771 2.03313 2.30701 2.30861 2.31531 2.31648 2.32757 2.45983 2.49061 2.49408 2.50111 2.50758 2.67775 2.68340 2.70021 2.73380 2.73789 3.10279 3.10881 3.11251 3.11657 3.12239 3.13695 3.14005 3.17857 3.18434 3.20332 3.29682 3.30647 3.31269 3.31399 3.32173 3.65128 3.68838 3.70617 3.72580 3.74762 3.88292 3.88869 3.89498 3.90716 3.91159 4.95034 4.97099 4.97518 4.97765 4.98763 5.37706 5.38185 5.38822 5.39306 5.40500 5.65056 5.65635 5.65965 5.67033 5.67577 49.85580 49.85924 49.90849 49.91070 49.92349 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.705381 0.430773 0.270807 0.432247 -0.700475 0.436501 -0.693598 0.266079 0.266972 0.428587 -0.700250 0.268435 -0.701362 0.268907 0.431758 -0.00000 0.1875 0.1668 0.9403 0.9732 -29.8450 -29.3759 -30.0948 0.7593 4.6611 0.8314 -0.0731 0.3960 -0.3229 0.7593 4.6611 0.8314 4.6907 7.2982 0.3283 4.8482 1.6464 23.9151 -3.8491 -3.5875 -12.1138 10.2889 -530.3428 -522.9035 -39.7510 0.8423 15.9711 16.3279 32.3382 2.7901 0.6551 -165.0117 -82.4170 -82.1669 -23.3597 33.6975 -2.6887 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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-BOHRIO LAMSABHI 21-Apr-2023 0 Wavefunction 5H2O-solo/ CONF11 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.3668442 RMSD=4.154e-09 Dipole=0.0679451,0.0936387,0.3649802 Quadrupole=0.3974737,-2.7120204,2.3145467,0.0504297,1.1719635,-2.2299126 PG=C01 [X(H10O5)] 0 1.9457151151 -1.1264960016 0.5054448789 0 1.9312554507 -0.2403637221 0.0718277558 0 2.673079716 -1.1075442742 1.1328487716 0 -1.6856323344 -0.8676368685 0.2742046946 0 -0.5876511065 -2.003537825 0.9556324663 0 0.3550202282 -1.744269228 0.8327348572 0 1.7911699064 1.312553758 -0.6565133429 0 2.117104444 1.4282750625 -1.553553089 0 -0.6825959803 -2.2506070577 1.8794569618 0 0.8568147135 1.6293596915 -0.6663314942 0 -2.2592062874 -0.1826102026 -0.1439874056 0 -2.7479164799 -0.6326220313 -0.8388184767 0 -0.8148057787 2.0311825124 -0.7091983919 0 -1.1611148064 2.7471553345 -0.1695317707 0 -1.3839412582 1.2464018415 -0.525024271 Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 C1[X(H10O5)] 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 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:1.9457,-1.1265,.5054;1.9313,-.2404,.0718;2.6731,-1.1075,1.1328;-1.6856,-.8676,.2742;-.5877,-2.0035,.9556;.355,-1.7443,.8327;1.7912,1.3126,-.6565;2.1171,1.4283,-1.5536;-.6826,-2.2506,1.8795;.8568,1.6294,-.6663;-2.2592,-.1826,-.144;-2.7479,-.6326,-.8388;-.8148,2.0312,-.7092;-1.1611,2.7472,-.1695;-1.3839,1.2464,-.525; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-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 5H2O-solo/ CONF11 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 1 1 1 16 1 16 1 1 1 16 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 0 1 1 1 0 1 0 1 1 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 175 A 170 A 170 260 175 25 25 203.8987347664 15 15 15 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) -0.0094947526 0.000000 0.986642 0.000000 0.960757 1.558227 0.000000 3.647899 3.676453 4.448954 0.000000 2.718422 3.199185 3.386233 1.720517 0.000000 1.737548 2.307646 2.422579 2.290132 0.985370 0.000000 2.706103 1.720947 3.136313 4.208042 4.387968 3.691145 0.000000 3.285681 2.336827 3.735806 4.803407 5.038755 4.343311 0.961408 0.000000 3.171680 3.760428 3.622786 2.344253 0.960994 1.558413 5.024617 5.758303 0.000000 3.186456 2.279291 3.745198 3.685599 4.232634 3.725637 0.986652 1.554325 4.889271 0.000000 4.358216 4.196413 5.178152 0.986475 2.705372 3.197960 4.347844 4.871747 3.294941 3.642206 0.000000 4.907253 4.783074 5.787938 1.556438 3.125094 3.695682 4.941685 5.331657 3.777889 4.259155 0.961321 0.000000 4.366551 3.648394 5.040842 3.182542 4.370610 4.242651 2.703759 3.110069 5.005231 1.719772 2.703079 3.293869 0.000000 5.011303 4.306539 5.590702 3.679503 4.915683 4.845214 3.318316 3.794955 5.422634 2.359728 3.128895 3.793254 0.961138 0.000000 4.216530 3.682015 4.974839 2.280119 3.659034 3.716397 3.178521 3.653528 4.301452 2.277633 1.718532 2.342995 0.986770 1.558296 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:1.49,1.7436,-.042;.5109,1.861,-.0737;1.827,2.4429,.5242;.6747,-1.8118,-.0783;2.1259,-.8975,.0566;1.9681,.0748,.0331;-1.2074,1.9518,-.0984;-1.6348,2.3239,-.8751;2.7139,-1.0588,.7994;-1.6228,1.0676,.0401;-.1916,-2.2751,-.168;-.1349,-2.7914,-.9769;-2.2273,-.5347,.1973;-2.6995,-.8053,.9895;-1.5199,-1.2076,.0541; 2.0610754 2.0497880 1.0488232 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= 170 RedAO= T EigKep= 9.24D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -382.366844154787 -382.366844155 1 3.811496310518e+02 -1.312585489152e+03 3.451797739313e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1545802284 LenY= 1545771218 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. 1 Singlet-A 7.7130 160.75 0.0287 0.000 25 26 0.66330 25 27 -0.19059 -382.083395036 2 Singlet-A 7.8945 157.05 0.0344 0.000 23 26 0.19788 23 28 0.10312 24 26 0.61329 24 27 0.10821 24 28 0.13258 3 Singlet-A 7.9087 156.77 0.0655 0.000 22 28 -0.10967 23 26 0.62541 23 27 0.12098 24 26 -0.20038 4 Singlet-A 7.9184 156.58 0.0447 0.000 22 26 0.64574 22 27 0.14262 23 28 -0.12401 5 Singlet-A 8.0129 154.73 0.1103 0.000 21 26 0.63082 21 27 -0.16893 25 28 -0.17451 25 30 -0.10726 6 Singlet-A 8.6428 143.45 0.0020 0.000 21 30 0.13544 25 26 0.22717 25 27 0.60999 25 28 -0.14650 7 Singlet-A 8.6858 142.74 0.0038 0.000 20 26 -0.25656 21 26 0.19424 21 27 0.18004 23 27 -0.11216 23 28 -0.12074 24 28 -0.10544 25 27 0.11846 25 28 0.46848 25 30 0.16811 8 Singlet-A 8.7564 141.59 0.0049 0.000 22 26 -0.14060 22 27 0.27672 22 29 -0.14649 23 27 -0.21632 23 29 0.12260 24 26 -0.20046 24 27 0.44661 24 29 -0.12295 25 28 -0.13130 9 Singlet-A 8.7648 141.46 0.0051 0.000 21 26 0.17207 22 26 0.11003 22 27 -0.15484 23 27 0.21006 23 28 0.26713 24 26 -0.13118 24 27 0.20641 24 28 0.33887 24 29 0.11692 24 30 -0.14737 25 28 0.22070 25 30 0.11941 10 Singlet-A 8.7938 140.99 0.0042 0.000 22 26 0.12530 22 28 0.34842 22 29 -0.16238 23 26 0.21492 23 27 -0.19787 23 28 0.35345 23 29 -0.18548 24 28 -0.22592 11 Singlet-A 8.9144 139.08 0.0046 0.000 20 26 0.28261 21 28 0.10418 22 27 0.19281 22 28 0.17023 23 27 0.41603 23 28 -0.17291 24 27 0.22741 24 28 -0.22020 25 28 0.10609 12 Singlet-A 8.9328 138.80 0.0228 0.000 20 26 0.18598 21 27 -0.28073 22 27 0.38666 24 27 -0.27923 24 28 0.24910 25 28 0.21767 13 Singlet-A 8.9542 138.46 0.0051 0.000 20 26 -0.13513 21 27 0.33828 22 27 0.34281 23 27 0.24347 23 28 0.27294 24 27 -0.20966 25 28 -0.19380 14 Singlet-A 8.9748 138.15 0.0039 0.000 20 26 0.12542 21 27 0.29990 22 28 0.36796 23 27 -0.16531 23 28 -0.25175 24 28 0.33638 15 Singlet-A 9.0264 137.36 0.0133 0.000 20 26 0.38803 21 27 0.19867 21 28 0.31546 22 28 -0.33544 23 27 -0.17822 16 Singlet-A 9.0727 136.66 0.0077 0.000 20 26 -0.30900 21 27 -0.12345 21 28 0.55687 21 30 0.10956 25 27 -0.12769 17 Singlet-A 9.4629 131.02 0.0152 0.000 20 27 0.12534 21 27 -0.24662 24 29 0.13234 25 28 -0.15487 25 29 0.17375 25 30 0.54034 18 Singlet-A 9.4979 130.54 0.0018 0.000 22 27 0.17753 22 29 0.22807 22 30 -0.12392 23 27 -0.11421 23 29 -0.32382 24 27 0.13879 24 29 0.38907 24 30 -0.18269 25 29 -0.10634 25 30 -0.16103 19 Singlet-A 9.5209 130.22 0.0150 0.000 19 26 0.13154 20 28 0.12627 22 28 0.19855 22 29 0.36222 23 28 0.13018 23 29 0.40934 24 28 -0.14071 24 30 -0.21111 20 Singlet-A 9.5457 129.88 0.0020 0.000 22 29 0.37813 22 30 -0.17935 23 28 0.19421 23 30 0.30351 24 27 0.13351 24 28 0.11167 24 29 -0.14838 24 30 0.30090 25 29 0.14649 PT1692.800S Fri Apr 21 23:31:14 2023 -19.12470 -19.12351 -19.12320 -19.12295 -19.12237 -1.02561 -1.01662 -1.01577 -1.00091 -0.99993 -0.54495 -0.54000 -0.53798 -0.53410 -0.53259 -0.43302 -0.43025 -0.38859 -0.38676 -0.35898 -0.32623 -0.32195 -0.32097 -0.32026 -0.31509 0.00581 0.03657 0.03848 0.06572 0.06739 0.11462 0.12288 0.12706 0.12925 0.14406 0.14970 0.16061 0.17321 0.18695 0.20389 0.20583 0.21211 0.22796 0.23627 0.24407 0.24978 0.27660 0.28242 0.29027 0.29529 0.29879 0.30905 0.33052 0.34998 0.37122 0.48634 0.48948 0.49570 0.50889 0.51206 0.56604 0.59181 0.59504 0.62645 0.63243 0.89019 0.93763 0.94682 0.95734 0.97119 0.98635 1.02614 1.02939 1.03245 1.03766 1.07317 1.07690 1.07773 1.08353 1.11757 1.23831 1.25918 1.26900 1.28817 1.29437 1.29723 1.30137 1.32607 1.35650 1.36015 1.36693 1.39344 1.41458 1.42558 1.45403 1.54158 1.58402 1.59831 1.61303 1.61935 1.70322 1.74854 1.76222 1.77794 1.80656 2.01722 2.02401 2.02685 2.02771 2.03313 2.30701 2.30861 2.31531 2.31648 2.32757 2.45983 2.49061 2.49408 2.50111 2.50758 2.67775 2.68340 2.70021 2.73380 2.73789 3.10279 3.10881 3.11251 3.11657 3.12239 3.13695 3.14005 3.17857 3.18434 3.20332 3.29682 3.30647 3.31269 3.31399 3.32173 3.65128 3.68838 3.70617 3.72580 3.74762 3.88292 3.88869 3.89498 3.90716 3.91159 4.95034 4.97099 4.97518 4.97765 4.98763 5.37706 5.38185 5.38822 5.39306 5.40500 5.65056 5.65635 5.65965 5.67033 5.67577 49.85580 49.85924 49.90849 49.91070 49.92349 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.705381 0.430773 0.270807 0.432247 -0.700475 0.436501 -0.693598 0.266079 0.266972 0.428587 -0.700250 0.268435 -0.701362 0.268907 0.431758 -0.00000 0.1875 0.1668 0.9403 0.9732 -29.8450 -29.3759 -30.0948 0.7593 4.6611 0.8314 -0.0731 0.3960 -0.3229 0.7593 4.6611 0.8314 4.6907 7.2982 0.3283 4.8482 1.6464 23.9151 -3.8491 -3.5875 -12.1138 10.2889 -530.3428 -522.9035 -39.7510 0.8423 15.9711 16.3279 32.3382 2.7901 0.6551 -165.0117 -82.4170 -82.1669 -23.3597 33.6975 -2.6887 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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-BOHRIO LAMSABHI 21-Apr-2023 0 Electronic spectrum 5H2O-solo/ CONF11 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.3668442 RMSD=4.154e-09 PG=C01 [X(H10O5)] 0 1.9457151151 -1.1264960016 0.5054448789 0 1.9312554507 -0.2403637221 0.0718277558 0 2.673079716 -1.1075442742 1.1328487716 0 -1.6856323344 -0.8676368685 0.2742046946 0 -0.5876511065 -2.003537825 0.9556324663 0 0.3550202282 -1.744269228 0.8327348572 0 1.7911699064 1.312553758 -0.6565133429 0 2.117104444 1.4282750625 -1.553553089 0 -0.6825959803 -2.2506070577 1.8794569618 0 0.8568147135 1.6293596915 -0.6663314942 0 -2.2592062874 -0.1826102026 -0.1439874056 0 -2.7479164799 -0.6326220313 -0.8388184767 0 -0.8148057787 2.0311825124 -0.7091983919 0 -1.1611148064 2.7471553345 -0.1695317707 0 -1.3839412582 1.2464018415 -0.525024271 Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 C1[X(H10O5)] 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 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:1.9457,-1.1265,.5054;1.9313,-.2404,.0718;2.6731,-1.1075,1.1328;-1.6856,-.8676,.2742;-.5877,-2.0035,.9556;.355,-1.7443,.8327;1.7912,1.3126,-.6565;2.1171,1.4283,-1.5536;-.6826,-2.2506,1.8795;.8568,1.6294,-.6663;-2.2592,-.1826,-.144;-2.7479,-.6326,-.8388;-.8148,2.0312,-.7092;-1.1611,2.7472,-.1695;-1.3839,1.2464,-.525; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-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 5H2O-solo/ CONF11 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 1 1 1 16 1 16 1 1 1 16 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 0 1 1 1 0 1 0 1 1 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 285 A 285 400 315 25 25 203.8987347664 15 15 15 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) -0.0094947526 0.000000 0.986642 0.000000 0.960757 1.558227 0.000000 3.647899 3.676453 4.448954 0.000000 2.718422 3.199185 3.386233 1.720517 0.000000 1.737548 2.307646 2.422579 2.290132 0.985370 0.000000 2.706103 1.720947 3.136313 4.208042 4.387968 3.691145 0.000000 3.285681 2.336827 3.735806 4.803407 5.038755 4.343311 0.961408 0.000000 3.171680 3.760428 3.622786 2.344253 0.960994 1.558413 5.024617 5.758303 0.000000 3.186456 2.279291 3.745198 3.685599 4.232634 3.725637 0.986652 1.554325 4.889271 0.000000 4.358216 4.196413 5.178152 0.986475 2.705372 3.197960 4.347844 4.871747 3.294941 3.642206 0.000000 4.907253 4.783074 5.787938 1.556438 3.125094 3.695682 4.941685 5.331657 3.777889 4.259155 0.961321 0.000000 4.366551 3.648394 5.040842 3.182542 4.370610 4.242651 2.703759 3.110069 5.005231 1.719772 2.703079 3.293869 0.000000 5.011303 4.306539 5.590702 3.679503 4.915683 4.845214 3.318316 3.794955 5.422634 2.359728 3.128895 3.793254 0.961138 0.000000 4.216530 3.682015 4.974839 2.280119 3.659034 3.716397 3.178521 3.653528 4.301452 2.277633 1.718532 2.342995 0.986770 1.558296 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:1.49,1.7436,-.042;.5109,1.861,-.0737;1.827,2.4429,.5242;.6747,-1.8118,-.0783;2.1259,-.8975,.0566;1.9681,.0748,.0331;-1.2074,1.9518,-.0984;-1.6348,2.3239,-.8751;2.7139,-1.0588,.7994;-1.6228,1.0676,.0401;-.1916,-2.2751,-.168;-.1349,-2.7914,-.9769;-2.2273,-.5347,.1973;-2.6995,-.8053,.9895;-1.5199,-1.2076,.0541; 2.0610754 2.0497880 1.0488232 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= 285 RedAO= T EigKep= 6.07D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 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= 315 315 315 315 315 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -382.370954867704 -382.382448638887 -0.011493771183 -382.382516138199 -0.000067499312 -382.382550251156 -0.000034112957 -382.382560367469 -0.000010116314 -382.382560426096 -0.000000058627 -382.382560428119 -0.000000002022 -382.382560429025 -0.000000000906 -382.382560429079 -0.000000000054 -382.382560429 9 3.811081511938e+02 -1.312618140684e+03 3.452381890476e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 820798254 LenY= 820698588 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. PT381.600S Fri Apr 21 23:33:05 2023 -19.12412 -19.12293 -19.12256 -19.12234 -19.12166 -1.02390 -1.01488 -1.01399 -0.99906 -0.99807 -0.54307 -0.53813 -0.53610 -0.53237 -0.53078 -0.43273 -0.42992 -0.38854 -0.38671 -0.35935 -0.32613 -0.32180 -0.32105 -0.32035 -0.31522 0.00478 0.03540 0.03733 0.06434 0.06644 0.11430 0.12353 0.12677 0.12871 0.14265 0.14851 0.15951 0.17189 0.18578 0.20083 0.20368 0.20703 0.22532 0.23480 0.24232 0.24786 0.26930 0.27459 0.28805 0.29227 0.29545 0.30355 0.32338 0.34411 0.36327 0.46527 0.47211 0.47656 0.48955 0.49320 0.52552 0.55813 0.56116 0.57591 0.58702 0.58804 0.60653 0.61464 0.63676 0.66324 0.69577 0.70011 0.71529 0.76765 0.77938 0.79020 0.80218 0.81226 0.82023 0.83636 0.84823 0.85226 0.86785 0.86950 0.89084 0.91262 0.93201 0.94156 0.94480 0.95493 1.00170 1.01391 1.02844 1.03431 1.05343 1.07986 1.08712 1.10034 1.11653 1.12225 1.13298 1.13449 1.14621 1.14956 1.15894 1.18194 1.19134 1.19462 1.20488 1.25173 1.26563 1.28178 1.29545 1.30779 1.33202 1.36177 1.38478 1.44054 1.47854 1.48711 1.49620 1.52016 1.55854 1.56611 1.57950 1.59033 1.60463 1.65066 1.67805 1.70574 1.75681 1.80716 1.86782 1.88412 1.89342 2.16733 2.17581 2.18653 2.20796 2.21355 2.67885 2.69747 2.70306 2.72659 2.75029 2.76650 2.77280 2.83135 2.83956 2.87696 3.02818 3.11272 3.13203 3.14070 3.15222 3.16337 3.16475 3.20622 3.28505 3.29032 3.31375 3.32663 3.33045 3.33704 3.35453 3.38984 3.40914 3.41755 3.42306 3.43037 3.51494 3.51665 3.53397 3.53927 3.54938 3.75842 3.77062 3.79314 3.79851 3.82577 3.98106 3.99215 3.99653 4.01420 4.01740 4.12333 4.14693 4.18820 4.21188 4.25667 4.27616 4.28256 4.30624 4.31907 4.35087 4.63179 4.63956 4.64743 4.64949 4.65435 4.81245 4.82358 4.84426 4.84527 4.87855 5.08149 5.08872 5.10260 5.11083 5.11275 5.12225 5.14688 5.17505 5.19199 5.20153 5.25195 5.25709 5.26520 5.26860 5.27774 5.37876 5.38822 5.39067 5.41790 5.42865 5.46533 5.48142 5.48620 5.50195 5.50872 5.54538 5.57813 5.58288 5.58705 5.59172 5.59658 5.61937 5.62962 5.70345 5.70721 5.78173 5.78423 5.79924 5.85679 5.86824 6.92342 6.93127 6.97546 6.99118 7.00291 7.00366 7.00911 7.04739 7.06273 7.09047 14.36617 14.37189 14.37538 14.37961 14.38094 14.39196 14.40553 14.40964 14.41971 14.42421 14.43657 14.43826 14.44662 14.45447 14.46970 14.65420 14.65640 14.65772 14.66409 14.66997 15.06360 15.06558 15.06737 15.06930 15.07830 49.98992 49.99949 50.01281 50.01724 50.01861 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.696837 0.474057 0.225343 0.481425 -0.695911 0.466697 -0.709645 0.231033 0.226367 0.478664 -0.712309 0.231061 -0.710481 0.229801 0.480736 -0.00000 0.1758 0.1470 0.8621 0.8920 -29.5926 -29.1595 -29.9963 0.7089 4.3825 0.7914 -0.0098 0.4233 -0.4135 0.7089 4.3825 0.7914 4.4841 6.9937 0.2717 4.6361 1.5597 22.8339 -3.7282 -3.5127 -11.5633 9.9225 -528.3585 -520.9555 -39.3281 0.7090 15.1019 15.8178 31.6688 2.5783 0.5777 -164.7429 -81.9531 -81.7893 -22.8606 32.5777 -2.6931 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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-BOHRIO LAMSABHI 21-Apr-2023 0 Single Point 5H2O-solo/ CONF11 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.3825604 RMSD=3.468e-09 Dipole=0.0601776,0.0841672,0.3353548 Quadrupole=0.4103712,-2.5256267,2.1152555,0.0538193,1.1092807,-2.1431189 PG=C01 [X(H10O5)] 0 1.9457151151 -1.1264960016 0.5054448789 0 1.9312554507 -0.2403637221 0.0718277558 0 2.673079716 -1.1075442742 1.1328487716 0 -1.6856323344 -0.8676368685 0.2742046946 0 -0.5876511065 -2.003537825 0.9556324663 0 0.3550202282 -1.744269228 0.8327348572 0 1.7911699064 1.312553758 -0.6565133429 0 2.117104444 1.4282750625 -1.553553089 0 -0.6825959803 -2.2506070577 1.8794569618 0 0.8568147135 1.6293596915 -0.6663314942 0 -2.2592062874 -0.1826102026 -0.1439874056 0 -2.7479164799 -0.6326220313 -0.8388184767 0 -0.8148057787 2.0311825124 -0.7091983919 0 -1.1611148064 2.7471553345 -0.1695317707 0 -1.3839412582 1.2464018415 -0.525024271