Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-solo/ CONF103 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:.1943,2.3499,-1.5871;.9133,1.9158,-1.0481;.3098,3.294,-1.4701;-.8857,1.1934,2.5977;-1.7645,1.0777,-.4765;-2.6367,1.3686,-.7457;-.3058,-2.1176,1.6906;-.7995,-2.5867,2.3635;-1.0923,1.6318,-.9691;-.3723,-1.1719,1.9106;-.579,.6319,1.8849;-1.1243,.8427,1.0945;-.9196,-1.7339,-1.0816;-1.2749,-.8363,-1.0441;-.9355,-2.0399,-.1623;1.8066,-1.4628,-.7194;1.8254,-1.9987,.0774;.8902,-1.5729,-1.0477;1.8361,1.1247,.0469;1.9427,.1966,-.27;1.2869,1.0443,.8354; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071398/Gau-35063.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071398/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF103 #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/ CONF103 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 10 11 13 13 13 16 16 16 19 19 2 3 9 19 11 6 9 12 8 10 15 11 12 14 15 18 17 18 20 20 21 0.9979 0.9583 1.5979 1.636 0.9578 0.9581 1.0007 1.7126 0.9573 0.9732 1.9585 1.8158 0.9831 0.9661 0.969 1.8173 0.9604 0.9796 1.7245 0.9865 0.9643 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 2 2 3 6 6 9 8 8 10 4 4 10 14 14 15 7 17 17 18 13 2 2 20 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 15 16 16 16 18 19 19 19 3 9 9 9 12 12 10 15 15 10 12 12 15 18 18 13 18 20 20 16 20 21 21 106.0115 100.1221 119.508 107.7523 129.7762 106.0504 106.3829 121.2373 98.8217 127.4667 107.1589 106.715 104.5133 106.456 91.5242 154.7945 103.5115 108.6158 105.626 161.4046 107.5059 105.4443 104.2329 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 1 1 7 5 16 1 1 7 5 16 2 9 10 12 20 2 9 10 12 20 19 5 11 11 19 19 5 11 11 19 12 16 14 15 5 12 16 14 15 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 168.0391 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 169.9895 165.9781 172.644 169.8068 180.5848 174.3799 181.494 169.1062 174.8868 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 2 2 3 3 3 3 9 9 6 6 9 9 8 8 15 15 8 10 14 18 14 15 17 20 17 17 18 18 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 13 13 13 13 16 16 16 16 16 16 5 5 5 5 19 19 19 19 11 11 11 11 11 11 11 11 15 15 15 15 18 18 18 18 19 19 19 19 6 12 6 12 20 21 20 21 4 10 4 10 4 12 4 12 13 13 7 7 16 16 13 13 2 21 2 21 173.7852 30.6591 61.0231 -82.1031 -161.4702 89.4795 76.1224 -32.9279 -31.5725 111.0504 100.5097 -116.8674 17.0652 -109.6111 141.1373 14.4611 172.1979 56.8599 -74.7666 32.6675 82.1221 -23.4981 40.4704 -73.616 -145.3276 -36.6441 -36.7211 71.9624 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 364 245 392.8253387498 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= 3.86D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 33 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00086 0.00150 0.00237 0.00354 0.00469 0.00618 0.00819 0.00945 0.01080 0.01271 0.01608 0.01835 0.02173 0.02265 0.02615 0.02848 0.03239 0.03352 0.03765 0.04354 0.04899 0.05383 0.06111 0.06232 0.06858 0.07274 0.07962 0.08549 0.08985 0.09424 0.09503 0.09929 0.10524 0.10962 0.11799 0.12160 0.13017 0.14010 0.15596 0.16752 0.20006 0.36287 0.47559 0.48121 0.49090 0.50856 0.51192 0.51752 0.53042 0.54434 0.54925 0.55526 0.55897 0.56036 0.56082 0.60149 1.00213 -4.98979657e-08 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 1.88116 1.81486 3.13757 3.16777 1.81745 1.81710 1.88148 3.32682 1.81666 1.84728 3.83366 3.46877 1.86111 1.83376 1.83178 3.64525 1.82842 1.84649 3.36092 1.86270 1.83109 1.87618 1.79162 2.28698 1.87718 2.24621 1.84872 1.86596 2.27386 1.72786 2.20640 1.86588 1.89772 1.82642 1.91064 1.56648 2.59853 1.78076 1.84611 1.81578 2.64467 1.90290 1.85009 1.81399 2.90957 2.88477 2.84474 2.99061 2.91536 3.09152 3.03582 3.24911 2.92660 3.02543 2.93416 0.45587 0.77572 -1.70257 -2.47304 1.90681 1.38814 -0.51520 -0.53118 1.97092 1.74917 -2.03191 0.05603 -2.19496 2.42842 0.17744 -2.99539 1.16980 -1.40020 0.52114 1.45676 -0.38396 0.49524 -1.42225 -2.31504 -0.41567 -0.48022 1.41915 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00000 0.00002 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -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 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00004 0.00002 -0.00004 -0.00016 0.00001 0.00000 0.00002 0.00009 0.00000 0.00002 -0.00019 -0.00017 -0.00000 -0.00000 -0.00000 0.00032 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00013 -0.00016 -0.00058 0.00003 0.00015 0.00005 -0.00000 0.00020 -0.00019 0.00005 -0.00004 0.00022 0.00004 -0.00012 -0.00004 0.00017 0.00003 -0.00005 -0.00013 -0.00019 0.00017 0.00005 0.00002 0.00005 0.00008 0.00012 -0.00011 -0.00002 0.00001 -0.00004 0.00004 -0.00007 -0.00003 0.00029 0.00002 0.00126 0.00099 -0.00085 -0.00097 0.00012 0.00001 -0.00050 -0.00021 -0.00017 0.00011 0.00016 -0.00017 0.00031 -0.00002 0.00002 0.00009 0.00012 -0.00001 0.00023 0.00021 -0.00015 -0.00007 -0.00005 0.00005 -0.00008 0.00002 -0.00001 -0.00000 0.00021 0.00015 0.00001 0.00001 -0.00002 0.00012 0.00000 0.00001 -0.00040 -0.00002 -0.00000 0.00001 0.00002 -0.00018 0.00001 0.00002 0.00017 -0.00001 0.00002 0.00006 -0.00007 0.00015 -0.00001 -0.00001 0.00004 0.00001 0.00015 -0.00002 -0.00004 0.00004 0.00011 -0.00000 0.00026 -0.00013 0.00012 -0.00007 0.00010 -0.00013 0.00006 0.00006 -0.00017 -0.00006 0.00017 -0.00010 0.00001 -0.00016 0.00014 -0.00003 0.00020 -0.00008 -0.00015 -0.00021 0.00018 0.00006 -0.00002 -0.00014 0.00018 0.00027 -0.00005 0.00005 -0.00022 -0.00006 -0.00015 0.00001 0.00014 -0.00004 0.00030 0.00012 0.00037 0.00027 -0.00039 -0.00017 -0.00011 -0.00008 0.00001 -0.00002 0.00036 0.00017 0.00028 0.00009 0.00002 0.00002 0.00017 -0.00001 0.00002 0.00001 0.00000 0.00022 0.00001 0.00003 -0.00060 -0.00018 -0.00001 0.00001 0.00002 0.00014 0.00001 0.00001 0.00016 -0.00000 0.00003 -0.00008 -0.00022 -0.00043 0.00002 0.00015 0.00009 0.00001 0.00035 -0.00021 0.00001 0.00000 0.00034 0.00004 0.00014 -0.00017 0.00029 -0.00004 0.00005 -0.00026 -0.00013 0.00023 -0.00012 -0.00003 0.00022 -0.00002 0.00014 -0.00026 0.00012 -0.00002 0.00016 -0.00004 -0.00022 -0.00024 0.00047 0.00009 0.00124 0.00086 -0.00067 -0.00069 0.00007 0.00006 -0.00072 -0.00027 -0.00033 0.00012 0.00030 -0.00022 0.00061 0.00010 0.00039 0.00035 -0.00027 -0.00017 0.00012 0.00013 -0.00014 -0.00010 0.00031 0.00022 0.00020 0.00011 1.88118 1.81488 3.13775 3.16776 1.81746 1.81711 1.88148 3.32704 1.81667 1.84730 3.83307 3.46859 1.86110 1.83376 1.83179 3.64539 1.82843 1.84649 3.36108 1.86270 1.83112 1.87610 1.79140 2.28656 1.87721 2.24635 1.84880 1.86597 2.27421 1.72765 2.20641 1.86588 1.89806 1.82645 1.91078 1.56630 2.59881 1.78072 1.84616 1.81552 2.64454 1.90312 1.84997 1.81396 2.90979 2.88475 2.84488 2.99035 2.91549 3.09149 3.03598 3.24906 2.92638 3.02520 2.93463 0.45596 0.77695 -1.70172 -2.47371 1.90612 1.38821 -0.51515 -0.53189 1.97065 1.74885 -2.03179 0.05632 -2.19517 2.42903 0.17753 -2.99501 1.17016 -1.40048 0.52096 1.45688 -0.38383 0.49510 -1.42234 -2.31473 -0.41545 -0.48002 1.41926 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000007 0.001095 0.000334 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.416810e-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 10 11 13 13 13 16 16 16 19 19 2 3 9 19 11 6 9 12 8 10 15 11 12 14 15 18 17 18 20 20 21 0.9955 0.9604 1.6603 1.6763 0.9618 0.9616 0.9956 1.7605 0.9613 0.9775 2.0287 1.8356 0.9849 0.9704 0.9693 1.929 0.9676 0.9771 1.7785 0.9857 0.969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 2 2 3 6 6 9 8 8 10 4 4 10 14 14 15 7 17 17 18 13 2 2 20 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 15 16 16 16 18 19 19 19 3 9 9 9 12 12 10 15 15 10 12 12 15 18 18 13 18 20 20 16 20 21 21 107.497 102.6523 131.0346 107.5547 128.6981 105.9236 106.9115 130.2825 98.999 126.4173 106.907 108.7312 104.6461 109.4716 89.7525 148.8845 102.0301 105.7742 104.0368 151.5286 109.028 106.0024 103.9342 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A24 A25 A26 A27 A28 A29 A30 A31 A32 1 1 7 5 16 1 1 7 5 2 9 10 12 20 2 9 10 12 19 5 11 11 19 19 5 11 11 12 16 14 15 5 12 16 14 15 -1 -1 -1 -1 -1 -2 -2 -2 -2 166.7061 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 165.2852 162.9917 171.3494 167.0381 177.131 173.9399 186.1602 167.6817 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 2 2 3 3 3 3 9 9 6 6 9 9 8 8 15 15 8 10 14 18 14 15 17 20 17 17 18 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 13 13 13 13 16 16 16 16 16 5 5 5 5 19 19 19 19 11 11 11 11 11 11 11 11 15 15 15 15 18 18 18 18 19 19 19 6 12 6 12 20 21 20 21 4 10 4 10 4 12 4 12 13 13 7 7 16 16 13 13 2 21 2 168.115 26.1194 44.4452 -97.5503 -141.6946 109.2521 79.5345 -29.5189 -30.4341 112.9255 100.2203 -116.4201 3.2101 -125.7617 139.1381 10.1663 -171.6234 67.0249 -80.2258 29.8589 83.4662 -21.9995 28.3749 -81.4888 -132.642 -23.8163 -27.5145 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0183673079 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:.1944,2.3499,-1.5871;.9133,1.9158,-1.0481;.3098,3.294,-1.4701;-.8857,1.1934,2.5977;-1.7645,1.0777,-.4765;-2.6367,1.3686,-.7457;-.3058,-2.1176,1.6906;-.7995,-2.5867,2.3635;-1.0924,1.6318,-.9691;-.3723,-1.1719,1.9106;-.5791,.6319,1.8849;-1.1243,.8427,1.0945;-.9196,-1.7339,-1.0816;-1.2749,-.8363,-1.0441;-.9355,-2.0399,-.1623;1.8066,-1.4628,-.7194;1.8254,-1.9987,.0774;.8902,-1.5729,-1.0477;1.8361,1.1247,.0469;1.9427,.1966,-.27;1.2869,1.0444,.8354; 0.000000 0.997947 0.000000 0.958271 1.562606 0.000000 4.473979 4.129185 4.731654 0.000000 2.586326 2.863524 3.194035 3.199348 0.000000 3.112157 3.604625 3.593507 3.778221 0.958090 0.000000 5.563505 5.025480 6.297194 3.481634 4.127202 4.850031 0.000000 6.400405 5.902992 7.107006 3.788356 4.735417 5.356058 0.957326 0.000000 1.597896 2.027231 2.231578 3.599547 1.000725 1.582421 4.663772 5.384008 0.000000 4.995858 4.465534 5.642596 2.515987 3.563280 4.317191 0.973247 1.545728 4.083141 0.000000 3.950288 3.532469 4.374134 0.957791 2.679541 3.420071 2.769856 3.261445 3.067352 1.815767 0.000000 3.346859 3.145491 3.826546 1.561854 1.712587 2.439353 3.128712 3.671089 2.209546 2.300055 0.983080 0.000000 4.263048 4.084193 5.190518 4.701811 2.997464 3.561851 2.865180 3.551093 3.371948 3.093364 3.809575 3.378778 0.000000 3.550421 3.516018 4.444317 4.187351 2.055547 2.608697 3.171723 3.860273 2.475962 3.107743 3.349485 2.723163 0.966054 0.000000 4.751534 4.455362 5.631286 4.251366 3.241181 3.853925 1.958530 2.587846 3.762552 2.316830 3.384743 3.150356 0.969041 1.530198 0.000000 4.229509 3.510065 5.042871 5.030535 4.389229 5.268806 3.270970 4.190324 4.247643 3.427706 4.106220 4.146726 2.763493 3.161273 2.857000 0.000000 4.933690 4.173947 5.718762 4.887882 4.760052 5.650389 2.675613 3.530167 4.773772 2.978997 3.996063 4.220052 2.991413 3.495861 2.771597 0.960413 0.000000 4.020411 3.488771 4.919544 4.908679 3.794652 4.602510 3.037390 3.939421 3.769200 3.241399 3.952228 3.805597 1.817289 2.287017 2.082130 0.979633 1.523718 0.000000 2.620473 1.636049 3.055673 3.730854 3.638748 4.549063 4.219255 5.107567 3.140959 3.691180 3.074753 3.152914 4.127823 3.835951 4.211911 2.698677 3.123526 3.061037 0.000000 3.070574 2.149611 3.701439 4.149327 3.816014 4.750866 3.775612 4.711825 3.429302 3.462232 3.345487 3.418419 3.546535 3.466849 3.646535 1.724461 2.225655 2.200800 0.986506 0.000000 2.960877 2.108716 3.366157 2.801407 3.321572 4.242589 3.642278 4.457878 3.043380 2.969987 2.180214 2.433404 4.032620 3.692208 3.930268 2.995498 3.181939 3.248623 0.964262 1.539724 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:2.7908,.358,.3918;2.1941,.8475,-.2409;3.6112,.2089,-.0803;.0288,-2.1516,-2.0759;1.1341,-1.5698,.8695;1.4879,-2.2798,1.4068;-2.6264,-.5507,-.4919;-3.3374,-1.1749,-.6383;1.8549,-.885,.7556;-1.85,-.9042,-.9604;-.1926,-1.4561,-1.4557;.3044,-1.6373,-.6271;-1.1783,.0273,1.9119;-.3797,-.4903,1.7461;-1.8275,-.3189,1.2812;-1.0108,2.2036,.217;-1.8206,1.9894,-.2529;-1.0017,1.5654,.9601;1.0525,1.351,-1.2991;.332,1.7777,-.7776;.6499,.5459,-1.6449; 1.3659722 0.9803757 0.8821052 -19.15281 -19.14732 -19.13613 -19.12985 -19.11433 -19.11362 -19.11122 -1.04994 -1.03665 -1.02640 -1.02096 -1.01292 -1.00102 -0.99344 -0.57870 -0.56500 -0.55219 -0.54034 -0.52679 -0.52537 -0.51955 -0.45446 -0.42704 -0.41754 -0.40803 -0.39598 -0.38938 -0.36926 -0.35061 -0.34675 -0.33107 -0.32973 -0.31506 -0.31093 -0.30244 -0.01258 0.02112 0.03418 0.04205 0.06068 0.08490 0.09609 0.10421 0.11071 0.11921 0.13059 0.14467 0.15045 0.15630 0.15809 0.17159 0.18030 0.18887 0.19132 0.19670 0.21025 0.21284 0.21556 0.22664 0.24149 0.25146 0.25428 0.25840 0.25960 0.26910 0.27820 0.28001 0.28890 0.30562 0.30895 0.31879 0.34672 0.37718 0.41758 0.43493 0.44584 0.45842 0.49365 0.50860 0.51479 0.52424 0.53677 0.54180 0.55441 0.56904 0.59030 0.60632 0.61879 0.63662 0.65347 0.65989 0.89177 0.93011 0.93763 0.94671 0.96576 0.97402 0.99056 1.00190 1.01239 1.01901 1.03657 1.03954 1.04521 1.05984 1.06483 1.06626 1.07184 1.08818 1.09248 1.10982 1.11492 1.21865 1.23100 1.24050 1.26938 1.29027 1.29294 1.30390 1.31606 1.32574 1.34279 1.35778 1.37549 1.39370 1.40948 1.42799 1.44204 1.46738 1.48736 1.52165 1.52608 1.56400 1.57203 1.58848 1.61281 1.63457 1.63947 1.65709 1.66474 1.71823 1.73682 1.73876 1.77350 1.79339 1.81184 1.83390 2.01100 2.02352 2.03083 2.03861 2.05635 2.12415 2.16202 2.22771 2.29272 2.30660 2.32845 2.34193 2.38748 2.42395 2.45681 2.48198 2.50026 2.52506 2.60017 2.63789 2.65775 2.66121 2.68146 2.69460 2.74272 2.76178 2.81011 2.83279 3.06652 3.07602 3.08798 3.09092 3.10817 3.11928 3.13951 3.14006 3.15536 3.15963 3.16793 3.18431 3.20046 3.21576 3.28310 3.30011 3.32093 3.32399 3.35390 3.36298 3.37094 3.64583 3.68207 3.69536 3.70192 3.71462 3.75526 3.76549 3.88820 3.89803 3.90554 3.90792 3.92521 3.93193 3.93819 4.96149 4.96912 4.98641 5.00632 5.01074 5.03764 5.05864 5.35021 5.36384 5.40325 5.41951 5.42226 5.46136 5.48864 5.64689 5.65111 5.67058 5.67683 5.69045 5.70166 5.72344 49.86384 49.87931 49.88973 49.91747 49.92911 49.94234 49.95403 1-A. 0.7862 -6.3069 -2.5418 6.8451 -36.5292 -45.1687 -50.9333 -2.1601 4.0745 1.4800 7.6812 -0.9583 -6.7229 -2.1601 4.0745 1.4800 6.1508 -46.9254 -19.0023 -0.3054 -23.0762 -13.6942 6.5471 -22.4453 -3.5371 -3.4462 -615.5636 -532.5998 -425.5048 25.8033 -8.2527 -10.8325 3.3071 35.1402 23.3428 -199.2061 -226.3085 -124.3122 -4.4564 30.5675 -18.5404 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:.2255,2.3377,-1.5917;.9276,1.9466,-1.0043;.4628,3.2539,-1.7546;-.8569,1.1612,2.6066;-1.8234,1.0942,-.5038;-2.7043,1.395,-.7447;-.1626,-2.1194,1.5916;-.3724,-2.6868,2.3387;-1.1679,1.6626,-.9922;-.3053,-1.1981,1.8854;-.5686,.6185,1.8668;-1.1457,.8466,1.1021;-.9975,-1.6449,-1.1471;-1.3604,-.7489,-1.0626;-1.0141,-2.002,-.246;1.7679,-1.5313,-.5736;1.5341,-1.9842,.2488;.9285,-1.5683,-1.0723;1.7997,1.1128,.1594;1.9409,.1866,-.1471;1.2076,1.0189,.9207; 0.000000 0.995466 0.000000 0.960383 1.577390 0.000000 4.492384 4.103630 5.014078 0.000000 2.632063 2.923131 3.384609 3.257714 0.000000 3.192137 3.682672 3.808666 3.833885 0.961568 0.000000 5.490881 4.945624 6.360875 3.503520 4.180398 4.926420 0.000000 6.407149 5.859514 7.262591 3.887654 4.947837 5.621996 0.961337 0.000000 1.660332 2.114639 2.402651 3.646791 0.995634 1.579055 4.689340 5.535804 0.000000 4.987329 4.445088 5.801677 2.527937 3.642376 4.404166 0.977536 1.557715 4.148215 0.000000 3.943051 3.499362 4.596065 0.961752 2.724046 3.461862 2.781463 3.344581 3.102117 1.835596 0.000000 3.370515 3.153655 4.067355 1.563915 1.760478 2.478034 3.162792 3.822608 2.247743 2.345299 0.984856 0.000000 4.189825 4.077376 5.147846 4.688669 2.932305 3.509412 2.902118 3.691458 3.315510 3.142368 3.793439 3.359785 0.000000 3.510281 3.536056 4.452591 4.167112 1.980801 2.550178 3.218339 4.037414 2.420195 3.163169 3.328387 2.697704 0.970382 0.000000 4.709575 4.464958 5.664046 4.262338 3.210524 3.826864 2.028687 2.749843 3.742914 2.385694 3.395465 3.154200 0.969334 1.535226 0.000000 4.287755 3.603782 5.098688 4.924740 4.449207 5.347282 2.959879 3.794431 4.358352 3.233562 4.004545 4.117266 2.826572 3.261559 2.840506 0.000000 4.876357 4.170035 5.709596 4.601058 4.616839 5.510893 2.167955 2.914768 4.705296 2.584513 3.716595 3.990363 2.910735 3.409351 2.595798 0.967559 0.000000 4.002606 3.515527 4.892485 4.916528 3.871019 4.699540 2.930968 3.818173 3.852268 3.226037 3.957483 3.855164 1.928984 2.431161 2.155095 0.977118 1.511632 0.000000 2.654237 1.676312 3.167839 3.612315 3.683301 4.602514 4.043364 4.889201 3.230320 3.570701 2.961130 3.104064 4.139570 3.865920 4.217027 2.743978 3.109659 3.076414 0.000000 3.107528 2.204325 3.765267 4.044812 3.888534 4.836883 3.572904 4.448294 3.543630 3.330728 3.246507 3.394634 3.604016 3.551357 3.678563 1.778524 2.243862 2.227310 0.985700 0.000000 3.002642 2.155109 3.564697 2.669262 3.349852 4.268268 3.489505 4.270795 3.117097 2.852095 2.051917 2.366630 4.029141 3.695026 3.927182 3.008381 3.094643 3.277743 0.968973 1.539647 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:2.7599,.523,.4076;2.1315,1.0441,-.1622;3.6519,.7312,.1187;.0834,-1.6753,-2.4534;1.3007,-1.6617,.5683;1.7193,-2.4498,.9263;-2.5633,-.4743,-.4972;-3.3671,-.8559,-.861;1.9794,-.9332,.5721;-1.8262,-.7644,-1.07;-.1383,-1.1408,-1.6853;.4037,-1.4783,-.9354;-1.0029,-.4856,1.9497;-.1947,-.921,1.6354;-1.6849,-.7446,1.3114;-1.2742,1.9667,.5707;-2.0014,1.5314,.1039;-1.0661,1.3194,1.2724;.8606,1.5869,-1.1109;.1243,1.8798,-.5248;.5063,.803,-1.5568; 1.3835354 0.9751958 0.9024345 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= 4.22D-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 3.09329504e-01 -2.48133193e+00 -1.00001319e+00 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 -0.000397199 -0.001082290 -0.001382267 0.001255710 0.000833520 0.000202497 0.000913187 0.003520691 -0.000876377 -0.001033238 0.002028170 0.002786696 0.001349756 -0.003844125 0.000588734 -0.003167597 0.000743499 -0.000839877 0.002071444 -0.001903505 -0.005787734 -0.001433211 -0.002150711 0.003180126 -0.000883423 0.000954202 -0.000950062 -0.000680482 0.003702848 0.002076662 0.004744808 -0.002579629 -0.001297398 -0.002400341 0.001157923 -0.001236779 0.001931386 -0.001188139 -0.002516063 -0.002581513 0.003682644 0.000260816 -0.000372399 -0.001123081 0.003439078 0.002081644 0.001905108 -0.001627905 0.000320511 -0.002895665 0.003001050 -0.001924649 -0.001005273 -0.001415911 0.001191505 0.001174892 -0.001559492 0.001059645 -0.001239453 0.000000273 -0.002045543 -0.000691624 0.003953930 0.005787734 0.002136268 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.320269836500 -535.320270199380 -0.000000362880 -535.320270198559 0.000000000821 -535.320270204659 -0.000000006100 -535.320270204870 -0.000000000211 -535.320270204874 -0.000000000004 -535.320270205 6 5.336064417954e+02 -2.053464567090e+03 5.909895044797e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT5798.800S Mon Apr 24 13:29:51 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 -0.692522 0.417806 0.272153 0.301191 -0.762979 0.311070 -0.688216 0.289933 0.425571 0.381142 -0.700856 0.383065 -0.634800 0.343272 0.329723 -0.651502 0.275588 0.363169 -0.687279 0.427002 0.297469 -0.00000 -19.15852 -19.15205 -19.14302 -19.12702 -19.10909 -19.10619 -19.10559 -1.05193 -1.03818 -1.02994 -1.01644 -1.00423 -0.99507 -0.98681 -0.57959 -0.56729 -0.55700 -0.53828 -0.52052 -0.51812 -0.50886 -0.45525 -0.42893 -0.41556 -0.41115 -0.38931 -0.38636 -0.36359 -0.35329 -0.34883 -0.33692 -0.32546 -0.31099 -0.30445 -0.29514 -0.01372 0.01853 0.03121 0.04251 0.06888 0.08398 0.10013 0.10510 0.11136 0.11903 0.12592 0.14837 0.14963 0.15905 0.16563 0.17446 0.17693 0.18967 0.19421 0.19904 0.21254 0.21428 0.22539 0.23235 0.23987 0.24583 0.24803 0.25394 0.25789 0.26757 0.27090 0.27235 0.28795 0.29613 0.30244 0.31879 0.35385 0.38988 0.41834 0.43000 0.43778 0.47657 0.49290 0.50705 0.51487 0.52797 0.53593 0.54602 0.56131 0.56952 0.58681 0.60309 0.62617 0.62948 0.65033 0.67726 0.89508 0.92719 0.93266 0.94546 0.96934 0.98201 0.98810 0.99456 1.00691 1.01412 1.01968 1.03908 1.04525 1.05070 1.05616 1.05886 1.07153 1.08219 1.09432 1.10921 1.13080 1.20692 1.23026 1.24607 1.26306 1.27444 1.29257 1.30503 1.31374 1.32401 1.36031 1.36904 1.38363 1.38683 1.39644 1.43302 1.44674 1.47617 1.48936 1.51932 1.53773 1.54812 1.55902 1.59371 1.61012 1.63419 1.63951 1.65642 1.67553 1.72696 1.73906 1.74923 1.78669 1.79417 1.82772 1.83972 2.00619 2.01907 2.02713 2.03179 2.09372 2.15536 2.17023 2.21723 2.28034 2.29204 2.30476 2.31390 2.35259 2.41141 2.44349 2.46147 2.48128 2.50306 2.59367 2.61514 2.64515 2.65202 2.67195 2.69337 2.75398 2.77534 2.82499 2.83867 3.05814 3.06159 3.07632 3.08877 3.11292 3.11995 3.13171 3.13846 3.14534 3.15114 3.16107 3.18381 3.18810 3.21250 3.27392 3.30314 3.30962 3.31983 3.35886 3.36216 3.39098 3.66251 3.68229 3.68796 3.69342 3.70536 3.74648 3.77164 3.87902 3.89612 3.90377 3.91198 3.92854 3.93097 3.93378 4.95606 4.96067 4.98883 5.00697 5.01448 5.05150 5.06096 5.36136 5.36595 5.40378 5.41275 5.41770 5.46344 5.48998 5.62664 5.63131 5.64041 5.65783 5.67877 5.68950 5.71791 49.86429 49.88080 49.89259 49.91448 49.92283 49.94058 49.95002 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 -0.694462 0.407488 0.283487 0.304588 -0.740188 0.313068 -0.708416 0.310189 0.403983 0.369291 -0.699537 0.380110 -0.633191 0.349904 0.313439 -0.634748 0.303194 0.338066 -0.681879 0.409040 0.306574 -0.00000 4.80401047e-01 -2.23311874e+00 -1.46691616e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2211 -5.6760 -3.7285 6.9000 -32.9149 -47.3970 -49.9463 -0.3004 5.8756 3.6033 10.5045 -3.9776 -6.5269 -0.3004 5.8756 3.6033 8.4185 -44.7907 -33.5309 13.8757 -14.1884 -15.1896 2.9683 -17.9230 -1.9342 -4.7029 -547.3957 -511.9362 -418.6773 57.3766 33.9484 -16.6055 -2.3064 26.5056 49.4981 -200.7228 -216.5037 -139.2744 -3.1687 30.5673 -15.1246 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3202702 6.199E-9 8.636E-6 -4.4753788,2.8578981,1.6174807,-3.012257,-1.4366716,-6.8123691 C01[X(H14O7)] -1.707524 1.1763589 1.7521384 0.000027301 0.000007547 -0.000004111 -0.000019918 -0.000002901 0.000001683 -0.000010334 -0.000001690 -0.000002790 0.000003922 -0.000004018 0.000005187 0.000006182 0.000004327 -0.000003939 0.000000280 -0.000000396 0.000000335 -0.000014076 -0.000001383 -0.000005463 0.000004688 0.000001702 0.000000919 -0.000009400 0.000002782 0.000009733 0.000003662 0.000001180 0.000001518 -0.000011712 -0.000000337 -0.000004660 -0.000001894 0.000001857 0.000000018 0.000006209 0.000002793 -0.000003825 -0.000010686 -0.000003696 0.000000144 0.000013270 0.000005025 0.000010236 0.000012621 0.000001066 0.000009732 -0.000006724 -0.000004987 -0.000001132 -0.000007732 -0.000010564 -0.000007765 0.000033933 -0.000005008 -0.000009518 -0.000006813 0.000007389 0.000002478 -0.000012779 -0.000000687 0.000001221 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:.2255,2.3377,-1.5917;.9276,1.9466,-1.0043;.4628,3.2539,-1.7546;-.8569,1.1612,2.6066;-1.8234,1.0942,-.5038;-2.7043,1.395,-.7447;-.1626,-2.1194,1.5916;-.3724,-2.6868,2.3387;-1.1679,1.6626,-.9922;-.3053,-1.1981,1.8854;-.5686,.6185,1.8668;-1.1457,.8466,1.1021;-.9975,-1.6449,-1.1471;-1.3604,-.7489,-1.0626;-1.0141,-2.002,-.246;1.7679,-1.5313,-.5736;1.5341,-1.9842,.2488;.9285,-1.5683,-1.0723;1.7997,1.1128,.1594;1.9409,.1866,-.1471;1.2076,1.0189,.9207; Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-solo/ CONF103 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:.2255,2.3377,-1.5917;.9276,1.9466,-1.0043;.4628,3.2539,-1.7546;-.8569,1.1612,2.6066;-1.8234,1.0942,-.5038;-2.7043,1.395,-.7447;-.1626,-2.1194,1.5916;-.3724,-2.6868,2.3387;-1.1679,1.6626,-.9922;-.3053,-1.1981,1.8854;-.5686,.6185,1.8668;-1.1457,.8466,1.1021;-.9975,-1.6449,-1.1471;-1.3604,-.7489,-1.0626;-1.0141,-2.002,-.246;1.7679,-1.5313,-.5736;1.5341,-1.9842,.2488;.9285,-1.5683,-1.0723;1.7997,1.1128,.1594;1.9409,.1866,-.1471;1.2076,1.0189,.9207; Optimization 7H2O-solo/ CONF103 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/CONF103/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 10 11 13 13 13 16 16 16 19 19 2 3 9 19 11 6 9 12 8 10 15 11 12 14 15 18 17 18 20 20 21 0.9955 0.9604 1.6603 1.6763 0.9618 0.9616 0.9956 1.7605 0.9613 0.9775 2.0287 1.8356 0.9849 0.9704 0.9693 1.929 0.9676 0.9771 1.7785 0.9857 0.969 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 2 2 3 6 6 9 8 8 10 4 4 10 14 14 15 7 17 17 18 13 2 2 20 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 15 16 16 16 18 19 19 19 3 9 9 9 12 12 10 15 15 10 12 12 15 18 18 13 18 20 20 16 20 21 21 107.497 102.6523 131.0346 107.5547 128.6981 105.9236 106.9115 130.2825 98.999 126.4173 106.907 108.7312 104.6461 109.4716 89.7525 148.8845 102.0301 105.7742 104.0368 151.5286 109.028 106.0024 103.9342 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 1 1 7 5 16 1 1 7 5 16 2 9 10 12 20 2 9 10 12 20 19 5 11 11 19 19 5 11 11 19 12 16 14 15 5 12 16 14 15 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 166.7061 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 165.2852 162.9917 171.3494 167.0381 177.131 173.9399 186.1602 167.6817 173.3446 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 2 2 3 3 3 3 9 9 6 6 9 9 8 8 15 15 8 10 14 18 14 15 17 20 17 17 18 18 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 13 13 13 13 16 16 16 16 16 16 5 5 5 5 19 19 19 19 11 11 11 11 11 11 11 11 15 15 15 15 18 18 18 18 19 19 19 19 6 12 6 12 20 21 20 21 4 10 4 10 4 12 4 12 13 13 7 7 16 16 13 13 2 21 2 21 168.115 26.1194 44.4452 -97.5503 -141.6946 109.2521 79.5345 -29.5189 -30.4341 112.9255 100.2203 -116.4201 3.2101 -125.7617 139.1381 10.1663 -171.6234 67.0249 -80.2258 29.8589 83.4662 -21.9995 28.3749 -81.4888 -132.642 -23.8163 -27.5145 81.3112 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00071 0.00109 0.00136 0.00166 0.00199 0.00267 0.00388 0.00398 0.00483 0.00610 0.00735 0.00848 0.00941 0.01118 0.01217 0.01302 0.01432 0.01622 0.01677 0.01786 0.01808 0.02041 0.02099 0.02263 0.02400 0.02663 0.02700 0.03015 0.03204 0.03393 0.03876 0.04291 0.05546 0.06341 0.07133 0.07568 0.08338 0.08526 0.08821 0.09977 0.12631 0.34511 0.38435 0.42685 0.43868 0.45501 0.46054 0.48442 0.49594 0.50368 0.50543 0.51547 0.52193 0.54173 0.54243 0.54404 0.54580 Angle between quadratic step and forces= 64.37 degrees. 1 2 0.00061443 0.00000043 0.00000047 0.00000007 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 1.88116 1.81486 3.13757 3.16777 1.81745 1.81710 1.88148 3.32682 1.81666 1.84728 3.83366 3.46877 1.86111 1.83376 1.83178 3.64525 1.82842 1.84649 3.36092 1.86270 1.83109 1.87618 1.79162 2.28698 1.87718 2.24621 1.84872 1.86596 2.27386 1.72786 2.20640 1.86588 1.89772 1.82642 1.91064 1.56648 2.59853 1.78076 1.84611 1.81578 2.64467 1.90290 1.85009 1.81399 2.90957 2.88477 2.84474 2.99061 2.91536 3.09152 3.03582 3.24911 2.92660 3.02543 2.93416 0.45587 0.77572 -1.70257 -2.47304 1.90681 1.38814 -0.51520 -0.53118 1.97092 1.74917 -2.03191 0.05603 -2.19496 2.42842 0.17744 -2.99539 1.16980 -1.40020 0.52114 1.45676 -0.38396 0.49524 -1.42225 -2.31504 -0.41567 -0.48022 1.41915 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00000 0.00002 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -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 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -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 -0.00006 -0.00000 0.00041 0.00048 -0.00000 -0.00000 -0.00004 -0.00018 -0.00000 0.00002 -0.00209 -0.00042 0.00001 -0.00003 0.00004 0.00062 0.00001 -0.00001 0.00045 -0.00004 0.00003 0.00002 -0.00008 -0.00063 0.00002 0.00008 0.00010 0.00007 0.00064 -0.00003 -0.00025 0.00012 0.00044 -0.00002 0.00108 -0.00048 0.00130 -0.00005 0.00001 -0.00031 -0.00094 0.00029 -0.00058 -0.00007 0.00022 -0.00017 -0.00022 -0.00031 0.00011 0.00022 0.00024 -0.00017 -0.00025 -0.00018 0.00052 0.00018 0.00110 0.00076 -0.00064 -0.00047 0.00025 0.00042 -0.00051 -0.00018 -0.00021 0.00013 0.00053 0.00004 0.00124 0.00075 0.00076 0.00024 -0.00074 0.00024 -0.00019 -0.00010 0.00034 0.00045 0.00105 0.00045 0.00091 0.00031 -0.00006 -0.00000 0.00041 0.00048 -0.00000 -0.00000 -0.00004 -0.00018 -0.00000 0.00002 -0.00209 -0.00042 0.00001 -0.00003 0.00004 0.00062 0.00001 -0.00001 0.00045 -0.00004 0.00003 0.00002 -0.00008 -0.00063 0.00002 0.00008 0.00010 0.00007 0.00064 -0.00003 -0.00025 0.00012 0.00044 -0.00002 0.00108 -0.00048 0.00130 -0.00005 0.00001 -0.00031 -0.00094 0.00029 -0.00058 -0.00007 0.00022 -0.00017 -0.00022 -0.00031 0.00011 0.00022 0.00024 -0.00017 -0.00025 -0.00018 0.00052 0.00018 0.00110 0.00076 -0.00064 -0.00047 0.00025 0.00042 -0.00051 -0.00017 -0.00021 0.00013 0.00053 0.00004 0.00124 0.00075 0.00076 0.00024 -0.00074 0.00024 -0.00019 -0.00010 0.00034 0.00045 0.00105 0.00045 0.00091 0.00031 1.88110 1.81486 3.13798 3.16825 1.81744 1.81710 1.88143 3.32664 1.81666 1.84729 3.83157 3.46835 1.86111 1.83373 1.83181 3.64587 1.82843 1.84648 3.36138 1.86267 1.83112 1.87620 1.79154 2.28635 1.87720 2.24628 1.84882 1.86602 2.27450 1.72783 2.20614 1.86599 1.89815 1.82640 1.91172 1.56600 2.59982 1.78071 1.84612 1.81547 2.64374 1.90319 1.84951 1.81393 2.90979 2.88460 2.84452 2.99030 2.91547 3.09174 3.03607 3.24894 2.92635 3.02525 2.93468 0.45605 0.77681 -1.70182 -2.47368 1.90634 1.38839 -0.51479 -0.53169 1.97075 1.74896 -2.03179 0.05656 -2.19491 2.42966 0.17818 -2.99463 1.17005 -1.40095 0.52138 1.45657 -0.38406 0.49557 -1.42180 -2.31399 -0.41522 -0.47931 1.41946 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000007 0.001956 0.000614 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.335172e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 393.5668412220 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) -0.0184906118 0.000000 0.995466 0.000000 0.960383 1.577390 0.000000 4.492384 4.103630 5.014078 0.000000 2.632063 2.923131 3.384609 3.257714 0.000000 3.192137 3.682672 3.808666 3.833885 0.961568 0.000000 5.490881 4.945624 6.360875 3.503520 4.180398 4.926420 0.000000 6.407149 5.859514 7.262591 3.887654 4.947837 5.621996 0.961337 0.000000 1.660332 2.114639 2.402651 3.646791 0.995634 1.579055 4.689340 5.535804 0.000000 4.987329 4.445088 5.801677 2.527937 3.642376 4.404166 0.977536 1.557715 4.148215 0.000000 3.943051 3.499362 4.596065 0.961752 2.724046 3.461862 2.781463 3.344581 3.102117 1.835596 0.000000 3.370515 3.153655 4.067355 1.563915 1.760478 2.478034 3.162792 3.822608 2.247743 2.345299 0.984856 0.000000 4.189825 4.077376 5.147846 4.688669 2.932305 3.509412 2.902118 3.691458 3.315510 3.142368 3.793439 3.359785 0.000000 3.510281 3.536056 4.452591 4.167112 1.980801 2.550178 3.218339 4.037414 2.420195 3.163169 3.328387 2.697704 0.970382 0.000000 4.709575 4.464958 5.664046 4.262338 3.210524 3.826864 2.028687 2.749843 3.742914 2.385694 3.395465 3.154200 0.969334 1.535226 0.000000 4.287755 3.603782 5.098688 4.924740 4.449207 5.347282 2.959879 3.794431 4.358352 3.233562 4.004545 4.117266 2.826572 3.261559 2.840506 0.000000 4.876357 4.170035 5.709596 4.601058 4.616839 5.510893 2.167955 2.914768 4.705296 2.584513 3.716595 3.990363 2.910735 3.409351 2.595798 0.967559 0.000000 4.002606 3.515527 4.892485 4.916528 3.871019 4.699540 2.930968 3.818173 3.852268 3.226037 3.957483 3.855164 1.928984 2.431161 2.155095 0.977118 1.511632 0.000000 2.654237 1.676312 3.167839 3.612315 3.683301 4.602514 4.043364 4.889201 3.230320 3.570701 2.961130 3.104064 4.139570 3.865920 4.217027 2.743978 3.109659 3.076414 0.000000 3.107528 2.204325 3.765267 4.044812 3.888534 4.836883 3.572904 4.448294 3.543630 3.330728 3.246507 3.394634 3.604016 3.551357 3.678563 1.778524 2.243862 2.227310 0.985700 0.000000 3.002642 2.155109 3.564697 2.669262 3.349852 4.268268 3.489505 4.270795 3.117097 2.852095 2.051917 2.366630 4.029141 3.695026 3.927182 3.008381 3.094643 3.277743 0.968973 1.539647 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:2.7599,.523,.4076;2.1315,1.0441,-.1622;3.6519,.7312,.1187;.0834,-1.6753,-2.4534;1.3007,-1.6617,.5683;1.7193,-2.4498,.9263;-2.5633,-.4743,-.4972;-3.3671,-.8559,-.861;1.9794,-.9332,.5721;-1.8262,-.7644,-1.07;-.1383,-1.1408,-1.6853;.4037,-1.4783,-.9354;-1.0029,-.4856,1.9497;-.1947,-.921,1.6354;-1.6849,-.7446,1.3114;-1.2742,1.9667,.5707;-2.0014,1.5314,.1039;-1.0661,1.3194,1.2724;.8606,1.5869,-1.1109;.1243,1.8798,-.5248;.5063,.803,-1.5568; 1.3835354 0.9751958 0.9024345 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= 4.22D-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 -535.320270204883 -535.320270205 1 5.336064393912e+02 -2.053464547705e+03 5.909894874988e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6378 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413067993. 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= 3.08D+01 1.08D+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= 1.59D+00 2.02D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.66D-02 1.54D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 4.43D-05 8.07D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 6.81D-08 2.26D-05. 36 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 4.99D-11 6.56D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 3.36D-14 3.26D-08. 1 vectors produced by pass 7 Test12= 1.08D-14 1.52D-09 XBig12= 3.81D-17 1.61D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 355 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. 65.698 -0.290 60.172 1.164 -0.351 58.011 75.396 -0.398 70.175 1.882 0.217 69.258 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1724.100S Mon Apr 24 13:33:28 2023 -19.15852 -19.15205 -19.14302 -19.12702 -19.10909 -19.10619 -19.10559 -1.05193 -1.03818 -1.02994 -1.01644 -1.00423 -0.99507 -0.98681 -0.57959 -0.56729 -0.55700 -0.53828 -0.52052 -0.51812 -0.50885 -0.45525 -0.42893 -0.41556 -0.41115 -0.38931 -0.38636 -0.36359 -0.35329 -0.34883 -0.33692 -0.32546 -0.31099 -0.30445 -0.29514 -0.01372 0.01853 0.03121 0.04251 0.06888 0.08398 0.10013 0.10510 0.11136 0.11903 0.12592 0.14837 0.14963 0.15905 0.16563 0.17446 0.17693 0.18967 0.19421 0.19904 0.21254 0.21428 0.22539 0.23235 0.23987 0.24583 0.24803 0.25394 0.25789 0.26757 0.27090 0.27235 0.28795 0.29613 0.30244 0.31879 0.35385 0.38988 0.41834 0.43000 0.43778 0.47657 0.49290 0.50705 0.51487 0.52797 0.53593 0.54602 0.56131 0.56952 0.58681 0.60309 0.62617 0.62948 0.65033 0.67726 0.89508 0.92719 0.93266 0.94546 0.96934 0.98201 0.98810 0.99456 1.00691 1.01412 1.01968 1.03908 1.04525 1.05070 1.05616 1.05886 1.07153 1.08219 1.09432 1.10921 1.13080 1.20692 1.23026 1.24607 1.26306 1.27444 1.29257 1.30503 1.31374 1.32401 1.36031 1.36904 1.38363 1.38683 1.39644 1.43302 1.44674 1.47617 1.48936 1.51932 1.53773 1.54812 1.55902 1.59371 1.61012 1.63419 1.63951 1.65642 1.67553 1.72696 1.73906 1.74923 1.78669 1.79417 1.82772 1.83972 2.00619 2.01907 2.02713 2.03179 2.09372 2.15536 2.17023 2.21723 2.28034 2.29204 2.30476 2.31390 2.35259 2.41141 2.44349 2.46147 2.48128 2.50306 2.59367 2.61514 2.64515 2.65202 2.67195 2.69337 2.75398 2.77534 2.82499 2.83867 3.05814 3.06159 3.07632 3.08877 3.11293 3.11995 3.13171 3.13846 3.14534 3.15114 3.16107 3.18381 3.18810 3.21250 3.27392 3.30314 3.30962 3.31983 3.35886 3.36216 3.39098 3.66251 3.68229 3.68796 3.69342 3.70536 3.74648 3.77164 3.87902 3.89612 3.90377 3.91198 3.92854 3.93097 3.93378 4.95606 4.96067 4.98883 5.00697 5.01448 5.05150 5.06096 5.36136 5.36596 5.40378 5.41275 5.41770 5.46344 5.48998 5.62664 5.63131 5.64041 5.65783 5.67877 5.68950 5.71791 49.86429 49.88080 49.89259 49.91449 49.92283 49.94058 49.95002 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 -0.694462 0.407488 0.283487 0.304588 -0.740188 0.313068 -0.708416 0.310189 0.403983 0.369291 -0.699537 0.380110 -0.633191 0.349904 0.313439 -0.634748 0.303194 0.338066 -0.681879 0.409040 0.306574 -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 -0.003487 -0.023136 -0.028936 -0.014839 0.030151 0.006512 0.033735 0.00000 4.80401033e-01 -2.23311826e+00 -1.46691609e+00 6.56981422e+01 -2.90463849e-01 6.01723314e+01 1.16353430e+00 -3.50907109e-01 5.80113602e+01 -5.8401 -0.9178 -0.0004 0.0004 0.0004 3.0539 54.1906 63.2568 65.7532 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 54.1896 63.2564 65.7520 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0.129721e+01 0.113011 0.260218 19 0.128042e+01 0.107352 0.247187 20 0.120814e+01 0.082116 0.189079 21 0.116189e+01 0.065166 0.150050 22 0.112186e+01 0.049938 0.114986 23 0.110908e+01 0.044963 0.103532 24 0.109634e+01 0.039943 0.091973 25 0.108228e+01 0.034340 0.079070 26 0.107050e+01 0.029588 0.068129 27 0.105756e+01 0.024307 0.055969 28 0.105698e+01 0.024066 0.055413 0.100000e+01 0.000000 0.000000 0.556406e+08 7.745392 17.834424 0.786537e+06 5.895719 13.575395 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2211 -5.6760 -3.7285 6.9000 -32.9149 -47.3970 -49.9463 -0.3004 5.8756 3.6033 10.5045 -3.9776 -6.5269 -0.3004 5.8756 3.6033 8.4185 -44.7907 -33.5309 13.8757 -14.1884 -15.1896 2.9683 -17.9230 -1.9342 -4.7029 -547.3958 -511.9362 -418.6774 57.3766 33.9484 -16.6055 -2.3065 26.5056 49.4981 -200.7228 -216.5037 -139.2744 -3.1687 30.5673 -15.1246 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3202702 1.711E-9 8.635E-6 0.1762983 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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:.2255,2.3377,-1.5917;.9276,1.9466,-1.0043;.4628,3.2539,-1.7546;-.8569,1.1612,2.6066;-1.8234,1.0942,-.5038;-2.7043,1.395,-.7447;-.1626,-2.1194,1.5916;-.3724,-2.6868,2.3387;-1.1679,1.6626,-.9922;-.3053,-1.1981,1.8854;-.5686,.6185,1.8668;-1.1457,.8466,1.1021;-.9975,-1.6449,-1.1471;-1.3604,-.7489,-1.0626;-1.0141,-2.002,-.246;1.7679,-1.5313,-.5736;1.5341,-1.9842,.2488;.9285,-1.5683,-1.0723;1.7997,1.1128,.1594;1.9409,.1866,-.1471;1.2076,1.0189,.9207; Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=readoutput=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.2255,2.3377,-1.5917;.9276,1.9466,-1.0043;.4628,3.2539,-1.7546;-.8569,1.1612,2.6066;-1.8234,1.0942,-.5038;-2.7043,1.395,-.7447;-.1626,-2.1194,1.5916;-.3724,-2.6868,2.3387;-1.1679,1.6626,-.9922;-.3053,-1.1981,1.8854;-.5686,.6185,1.8668;-1.1457,.8466,1.1021;-.9975,-1.6449,-1.1471;-1.3604,-.7489,-1.0626;-1.0141,-2.002,-.246;1.7679,-1.5313,-.5736;1.5341,-1.9842,.2488;.9285,-1.5683,-1.0723;1.7997,1.1128,.1594;1.9409,.1866,-.1471;1.2076,1.0189,.9207; 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/ CONF103 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 35 393.5668412220 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) -0.0184906118 0.000000 0.995466 0.000000 0.960383 1.577390 0.000000 4.492384 4.103630 5.014078 0.000000 2.632063 2.923131 3.384609 3.257714 0.000000 3.192137 3.682672 3.808666 3.833885 0.961568 0.000000 5.490881 4.945624 6.360875 3.503520 4.180398 4.926420 0.000000 6.407149 5.859514 7.262591 3.887654 4.947837 5.621996 0.961337 0.000000 1.660332 2.114639 2.402651 3.646791 0.995634 1.579055 4.689340 5.535804 0.000000 4.987329 4.445088 5.801677 2.527937 3.642376 4.404166 0.977536 1.557715 4.148215 0.000000 3.943051 3.499362 4.596065 0.961752 2.724046 3.461862 2.781463 3.344581 3.102117 1.835596 0.000000 3.370515 3.153655 4.067355 1.563915 1.760478 2.478034 3.162792 3.822608 2.247743 2.345299 0.984856 0.000000 4.189825 4.077376 5.147846 4.688669 2.932305 3.509412 2.902118 3.691458 3.315510 3.142368 3.793439 3.359785 0.000000 3.510281 3.536056 4.452591 4.167112 1.980801 2.550178 3.218339 4.037414 2.420195 3.163169 3.328387 2.697704 0.970382 0.000000 4.709575 4.464958 5.664046 4.262338 3.210524 3.826864 2.028687 2.749843 3.742914 2.385694 3.395465 3.154200 0.969334 1.535226 0.000000 4.287755 3.603782 5.098688 4.924740 4.449207 5.347282 2.959879 3.794431 4.358352 3.233562 4.004545 4.117266 2.826572 3.261559 2.840506 0.000000 4.876357 4.170035 5.709596 4.601058 4.616839 5.510893 2.167955 2.914768 4.705296 2.584513 3.716595 3.990363 2.910735 3.409351 2.595798 0.967559 0.000000 4.002606 3.515527 4.892485 4.916528 3.871019 4.699540 2.930968 3.818173 3.852268 3.226037 3.957483 3.855164 1.928984 2.431161 2.155095 0.977118 1.511632 0.000000 2.654237 1.676312 3.167839 3.612315 3.683301 4.602514 4.043364 4.889201 3.230320 3.570701 2.961130 3.104064 4.139570 3.865920 4.217027 2.743978 3.109659 3.076414 0.000000 3.107528 2.204325 3.765267 4.044812 3.888534 4.836883 3.572904 4.448294 3.543630 3.330728 3.246507 3.394634 3.604016 3.551357 3.678563 1.778524 2.243862 2.227310 0.985700 0.000000 3.002642 2.155109 3.564697 2.669262 3.349852 4.268268 3.489505 4.270795 3.117097 2.852095 2.051917 2.366630 4.029141 3.695026 3.927182 3.008381 3.094643 3.277743 0.968973 1.539647 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:2.7599,.523,.4076;2.1315,1.0441,-.1622;3.6519,.7312,.1187;.0834,-1.6753,-2.4534;1.3007,-1.6617,.5683;1.7193,-2.4498,.9263;-2.5633,-.4743,-.4972;-3.3671,-.8559,-.861;1.9794,-.9332,.5721;-1.8262,-.7644,-1.07;-.1383,-1.1408,-1.6853;.4037,-1.4783,-.9354;-1.0029,-.4856,1.9497;-.1947,-.921,1.6354;-1.6849,-.7446,1.3114;-1.2742,1.9667,.5707;-2.0014,1.5314,.1039;-1.0661,1.3194,1.2724;.8606,1.5869,-1.1109;.1243,1.8798,-.5248;.5063,.803,-1.5568; 1.3835354 0.9751958 0.9024345 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= 4.22D-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 -535.320270204886 -535.320270205 1 5.336064431877e+02 -2.053464548374e+03 5.909894843708e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT26S Mon Apr 24 13:33:31 2023 -19.15852 -19.15205 -19.14302 -19.12702 -19.10909 -19.10619 -19.10559 -1.05193 -1.03818 -1.02994 -1.01644 -1.00423 -0.99507 -0.98681 -0.57959 -0.56729 -0.55700 -0.53828 -0.52052 -0.51812 -0.50886 -0.45525 -0.42893 -0.41556 -0.41115 -0.38931 -0.38636 -0.36359 -0.35329 -0.34883 -0.33692 -0.32546 -0.31099 -0.30445 -0.29514 -0.01372 0.01853 0.03121 0.04251 0.06888 0.08398 0.10013 0.10510 0.11136 0.11903 0.12592 0.14837 0.14963 0.15905 0.16563 0.17446 0.17693 0.18967 0.19421 0.19904 0.21254 0.21428 0.22539 0.23235 0.23987 0.24583 0.24803 0.25394 0.25789 0.26757 0.27090 0.27235 0.28795 0.29613 0.30244 0.31879 0.35385 0.38988 0.41834 0.43000 0.43778 0.47657 0.49290 0.50705 0.51487 0.52797 0.53593 0.54602 0.56131 0.56952 0.58681 0.60309 0.62617 0.62948 0.65033 0.67726 0.89508 0.92719 0.93266 0.94546 0.96934 0.98201 0.98810 0.99456 1.00691 1.01412 1.01968 1.03908 1.04525 1.05070 1.05616 1.05886 1.07153 1.08219 1.09432 1.10921 1.13080 1.20692 1.23026 1.24607 1.26306 1.27444 1.29257 1.30503 1.31374 1.32401 1.36031 1.36904 1.38363 1.38683 1.39644 1.43302 1.44674 1.47617 1.48936 1.51932 1.53773 1.54812 1.55902 1.59371 1.61012 1.63419 1.63951 1.65642 1.67553 1.72696 1.73906 1.74923 1.78669 1.79417 1.82772 1.83972 2.00619 2.01907 2.02713 2.03179 2.09372 2.15536 2.17023 2.21723 2.28034 2.29204 2.30476 2.31390 2.35259 2.41141 2.44349 2.46147 2.48128 2.50306 2.59367 2.61514 2.64515 2.65202 2.67195 2.69337 2.75398 2.77534 2.82499 2.83867 3.05814 3.06159 3.07632 3.08877 3.11292 3.11995 3.13171 3.13846 3.14534 3.15114 3.16107 3.18381 3.18810 3.21250 3.27392 3.30314 3.30962 3.31983 3.35886 3.36216 3.39098 3.66251 3.68229 3.68796 3.69342 3.70536 3.74648 3.77164 3.87902 3.89612 3.90377 3.91198 3.92854 3.93097 3.93378 4.95606 4.96067 4.98883 5.00697 5.01448 5.05150 5.06096 5.36136 5.36595 5.40378 5.41275 5.41770 5.46344 5.48998 5.62664 5.63131 5.64041 5.65783 5.67877 5.68950 5.71791 49.86429 49.88080 49.89259 49.91448 49.92283 49.94058 49.95002 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 -0.694462 0.407488 0.283487 0.304588 -0.740188 0.313068 -0.708416 0.310189 0.403983 0.369291 -0.699537 0.380110 -0.633191 0.349904 0.313439 -0.634749 0.303195 0.338066 -0.681879 0.409040 0.306574 0.00000 1.2211 -5.6760 -3.7285 6.9000 -32.9149 -47.3970 -49.9463 -0.3004 5.8756 3.6033 10.5045 -3.9776 -6.5269 -0.3004 5.8756 3.6033 8.4185 -44.7907 -33.5309 13.8757 -14.1884 -15.1896 2.9683 -17.9230 -1.9342 -4.7029 -547.3957 -511.9362 -418.6773 57.3766 33.9484 -16.6055 -2.3064 26.5056 49.4981 -200.7228 -216.5037 -139.2744 -3.1687 30.5673 -15.1246 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTA LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF103 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3202702 RMSD=1.990e-09 Dipole=-1.707524,1.176359,1.7521385 Quadrupole=-4.475379,2.8578979,1.6174811,-3.0122565,-1.4366719,-6.8123689 PG=C01 [X(H14O7)] 0 0.2254723567 2.3377011256 -1.5917234681 0 0.9275545242 1.946564047 -1.0043184687 0 0.4627733602 3.2539439777 -1.7545816595 0 -0.8569366291 1.1611789376 2.6065739334 0 -1.8233694241 1.0941775008 -0.5037664137 0 -2.7043121465 1.3949943214 -0.7447259448 0 -0.162597938 -2.1194142826 1.5915604783 0 -0.3723556697 -2.6868425382 2.3386859425 0 -1.1678959551 1.6625984697 -0.9921708528 0 -0.305277605 -1.1980579493 1.8853672992 0 -0.5685629914 0.6184632116 1.8667992863 0 -1.1457457466 0.8465769513 1.1020992283 0 -0.9975311455 -1.644907086 -1.1470551591 0 -1.3604084463 -0.7488988929 -1.062613704 0 -1.0140864469 -2.0019646945 -0.2460310592 0 1.7679321492 -1.5312972925 -0.5736311163 0 1.5340572293 -1.9842297352 0.2487588559 0 0.9284831711 -1.5683043425 -1.0723456015 0 1.7996959339 1.1127733675 0.1593752801 0 1.9409187777 0.1866384085 -0.1471111635 0 1.2076170013 1.0189036739 0.9206509586 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:.2255,2.3377,-1.5917;.9276,1.9466,-1.0043;.4628,3.2539,-1.7546;-.8569,1.1612,2.6066;-1.8234,1.0942,-.5038;-2.7043,1.395,-.7447;-.1626,-2.1194,1.5916;-.3724,-2.6868,2.3387;-1.1679,1.6626,-.9922;-.3053,-1.1981,1.8854;-.5686,.6185,1.8668;-1.1457,.8466,1.1021;-.9975,-1.6449,-1.1471;-1.3604,-.7489,-1.0626;-1.0141,-2.002,-.246;1.7679,-1.5313,-.5736;1.5341,-1.9842,.2488;.9285,-1.5683,-1.0723;1.7997,1.1128,.1594;1.9409,.1866,-.1471;1.2076,1.0189,.9207; 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/ CONF103 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 35 393.5668412220 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) -0.0184906118 0.000000 0.995466 0.000000 0.960383 1.577390 0.000000 4.492384 4.103630 5.014078 0.000000 2.632063 2.923131 3.384609 3.257714 0.000000 3.192137 3.682672 3.808666 3.833885 0.961568 0.000000 5.490881 4.945624 6.360875 3.503520 4.180398 4.926420 0.000000 6.407149 5.859514 7.262591 3.887654 4.947837 5.621996 0.961337 0.000000 1.660332 2.114639 2.402651 3.646791 0.995634 1.579055 4.689340 5.535804 0.000000 4.987329 4.445088 5.801677 2.527937 3.642376 4.404166 0.977536 1.557715 4.148215 0.000000 3.943051 3.499362 4.596065 0.961752 2.724046 3.461862 2.781463 3.344581 3.102117 1.835596 0.000000 3.370515 3.153655 4.067355 1.563915 1.760478 2.478034 3.162792 3.822608 2.247743 2.345299 0.984856 0.000000 4.189825 4.077376 5.147846 4.688669 2.932305 3.509412 2.902118 3.691458 3.315510 3.142368 3.793439 3.359785 0.000000 3.510281 3.536056 4.452591 4.167112 1.980801 2.550178 3.218339 4.037414 2.420195 3.163169 3.328387 2.697704 0.970382 0.000000 4.709575 4.464958 5.664046 4.262338 3.210524 3.826864 2.028687 2.749843 3.742914 2.385694 3.395465 3.154200 0.969334 1.535226 0.000000 4.287755 3.603782 5.098688 4.924740 4.449207 5.347282 2.959879 3.794431 4.358352 3.233562 4.004545 4.117266 2.826572 3.261559 2.840506 0.000000 4.876357 4.170035 5.709596 4.601058 4.616839 5.510893 2.167955 2.914768 4.705296 2.584513 3.716595 3.990363 2.910735 3.409351 2.595798 0.967559 0.000000 4.002606 3.515527 4.892485 4.916528 3.871019 4.699540 2.930968 3.818173 3.852268 3.226037 3.957483 3.855164 1.928984 2.431161 2.155095 0.977118 1.511632 0.000000 2.654237 1.676312 3.167839 3.612315 3.683301 4.602514 4.043364 4.889201 3.230320 3.570701 2.961130 3.104064 4.139570 3.865920 4.217027 2.743978 3.109659 3.076414 0.000000 3.107528 2.204325 3.765267 4.044812 3.888534 4.836883 3.572904 4.448294 3.543630 3.330728 3.246507 3.394634 3.604016 3.551357 3.678563 1.778524 2.243862 2.227310 0.985700 0.000000 3.002642 2.155109 3.564697 2.669262 3.349852 4.268268 3.489505 4.270795 3.117097 2.852095 2.051917 2.366630 4.029141 3.695026 3.927182 3.008381 3.094643 3.277743 0.968973 1.539647 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:2.7599,.523,.4076;2.1315,1.0441,-.1622;3.6519,.7312,.1187;.0834,-1.6753,-2.4534;1.3007,-1.6617,.5683;1.7193,-2.4498,.9263;-2.5633,-.4743,-.4972;-3.3671,-.8559,-.861;1.9794,-.9332,.5721;-1.8262,-.7644,-1.07;-.1383,-1.1408,-1.6853;.4037,-1.4783,-.9354;-1.0029,-.4856,1.9497;-.1947,-.921,1.6354;-1.6849,-.7446,1.3114;-1.2742,1.9667,.5707;-2.0014,1.5314,.1039;-1.0661,1.3194,1.2724;.8606,1.5869,-1.1109;.1243,1.8798,-.5248;.5063,.803,-1.5568; 1.3835354 0.9751958 0.9024345 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= 4.22D-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 -535.320270204885 -535.320270205 1 5.336064431877e+02 -2.053464548374e+03 5.909894843708e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 6.9230 179.09 0.0134 0.000 35 36 0.69166 -535.065853930 2 Singlet-A 7.1427 173.58 0.0358 0.000 34 36 0.69137 3 Singlet-A 7.3139 169.52 0.0189 0.000 33 36 0.69388 4 Singlet-A 7.6470 162.13 0.0233 0.000 32 36 0.66740 32 37 0.16884 5 Singlet-A 7.7868 159.22 0.0236 0.000 31 36 0.56695 31 37 -0.19559 35 37 -0.34079 6 Singlet-A 7.8326 158.29 0.0048 0.000 31 36 0.32618 35 37 0.59117 35 38 -0.10504 7 Singlet-A 8.0664 153.70 0.0125 0.000 29 36 -0.18012 30 36 -0.26462 34 37 0.59706 8 Singlet-A 8.0805 153.44 0.0527 0.000 29 36 0.36454 30 36 0.44099 33 37 0.10797 34 37 0.31837 35 38 0.11213 9 Singlet-A 8.1560 152.02 0.0434 0.000 29 36 0.41985 30 36 -0.38561 30 37 -0.12791 33 37 0.16073 35 38 0.27543 10 Singlet-A 8.1835 151.51 0.0183 0.000 29 36 -0.27936 30 36 0.13289 35 37 0.11310 35 38 0.58921 11 Singlet-A 8.2747 149.84 0.0282 0.000 29 36 -0.15213 32 36 -0.10082 33 37 0.61852 34 38 -0.13754 35 38 -0.13637 12 Singlet-A 8.4199 147.25 0.0197 0.000 33 37 0.13991 34 38 0.63338 35 39 -0.20377 13 Singlet-A 8.4693 146.39 0.0110 0.000 32 36 -0.17788 32 37 0.51686 32 38 0.15898 32 39 0.28854 33 37 -0.18633 33 38 0.11900 33 39 0.11606 14 Singlet-A 8.5419 145.15 0.0081 0.000 33 38 -0.14693 34 38 0.20596 34 39 -0.12676 35 39 0.61731 35 40 -0.11515 15 Singlet-A 8.6078 144.04 0.0051 0.000 32 37 -0.14129 33 38 0.63336 33 39 0.13858 34 39 -0.13831 35 39 0.11341 16 Singlet-A 8.6627 143.12 0.0301 0.000 28 36 -0.32340 31 36 0.21844 31 37 0.48871 31 38 -0.24289 17 Singlet-A 8.6725 142.96 0.0192 0.000 28 36 0.23880 31 37 0.10435 32 37 0.16137 32 39 -0.11159 33 38 0.18601 33 39 -0.29047 34 39 0.45562 35 39 0.16948 18 Singlet-A 8.7077 142.38 0.0259 0.000 28 36 0.49910 31 36 0.10314 31 37 0.24962 31 38 -0.15732 32 37 -0.11510 32 39 0.13026 33 39 0.26354 19 Singlet-A 8.8113 140.71 0.0022 0.000 28 36 -0.17250 30 36 -0.14891 30 37 0.19773 32 37 -0.20137 32 39 0.38506 33 39 0.15786 34 39 0.40124 20 Singlet-A 8.9103 139.15 0.0772 0.000 28 36 -0.10672 30 37 -0.17082 32 37 0.10007 32 39 -0.31207 33 39 0.44768 34 39 0.20868 35 40 0.24910 PT1633.700S Mon Apr 24 13:36:56 2023 -19.15852 -19.15205 -19.14302 -19.12702 -19.10909 -19.10619 -19.10559 -1.05193 -1.03818 -1.02994 -1.01644 -1.00423 -0.99507 -0.98681 -0.57959 -0.56729 -0.55700 -0.53828 -0.52052 -0.51812 -0.50886 -0.45525 -0.42893 -0.41556 -0.41115 -0.38931 -0.38636 -0.36359 -0.35329 -0.34883 -0.33692 -0.32546 -0.31099 -0.30445 -0.29514 -0.01372 0.01853 0.03121 0.04251 0.06888 0.08398 0.10013 0.10510 0.11136 0.11903 0.12592 0.14837 0.14963 0.15905 0.16563 0.17446 0.17693 0.18967 0.19421 0.19904 0.21254 0.21428 0.22539 0.23235 0.23987 0.24583 0.24803 0.25394 0.25789 0.26757 0.27090 0.27235 0.28795 0.29613 0.30244 0.31879 0.35385 0.38988 0.41834 0.43000 0.43778 0.47657 0.49290 0.50705 0.51487 0.52797 0.53593 0.54602 0.56131 0.56952 0.58681 0.60309 0.62617 0.62948 0.65033 0.67726 0.89508 0.92719 0.93266 0.94546 0.96934 0.98201 0.98810 0.99456 1.00691 1.01412 1.01968 1.03908 1.04525 1.05070 1.05616 1.05886 1.07153 1.08219 1.09432 1.10921 1.13080 1.20692 1.23026 1.24607 1.26306 1.27444 1.29257 1.30503 1.31374 1.32401 1.36031 1.36904 1.38363 1.38683 1.39644 1.43302 1.44674 1.47617 1.48936 1.51932 1.53773 1.54812 1.55902 1.59371 1.61012 1.63419 1.63951 1.65642 1.67553 1.72696 1.73906 1.74923 1.78669 1.79417 1.82772 1.83972 2.00619 2.01907 2.02713 2.03179 2.09372 2.15536 2.17023 2.21723 2.28034 2.29204 2.30476 2.31390 2.35259 2.41141 2.44349 2.46147 2.48128 2.50306 2.59367 2.61514 2.64515 2.65202 2.67195 2.69337 2.75398 2.77534 2.82499 2.83867 3.05814 3.06159 3.07632 3.08877 3.11292 3.11995 3.13171 3.13846 3.14534 3.15114 3.16107 3.18381 3.18810 3.21250 3.27392 3.30314 3.30962 3.31983 3.35886 3.36216 3.39098 3.66251 3.68229 3.68796 3.69342 3.70536 3.74648 3.77164 3.87902 3.89612 3.90377 3.91198 3.92854 3.93097 3.93378 4.95606 4.96067 4.98883 5.00697 5.01448 5.05150 5.06096 5.36136 5.36595 5.40378 5.41275 5.41770 5.46344 5.48998 5.62664 5.63131 5.64041 5.65783 5.67877 5.68950 5.71791 49.86429 49.88080 49.89259 49.91448 49.92283 49.94058 49.95002 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 -0.694462 0.407488 0.283487 0.304588 -0.740188 0.313068 -0.708416 0.310189 0.403983 0.369291 -0.699537 0.380110 -0.633191 0.349904 0.313439 -0.634749 0.303195 0.338066 -0.681879 0.409040 0.306574 0.00000 1.2211 -5.6760 -3.7285 6.9000 -32.9149 -47.3970 -49.9463 -0.3004 5.8756 3.6033 10.5045 -3.9776 -6.5269 -0.3004 5.8756 3.6033 8.4185 -44.7907 -33.5309 13.8757 -14.1884 -15.1896 2.9683 -17.9230 -1.9342 -4.7029 -547.3957 -511.9362 -418.6773 57.3766 33.9484 -16.6055 -2.3064 26.5056 49.4981 -200.7228 -216.5037 -139.2744 -3.1687 30.5673 -15.1246 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTA LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF103 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3202702 RMSD=1.990e-09 PG=C01 [X(H14O7)] 0 0.2254723567 2.3377011256 -1.5917234681 0 0.9275545242 1.946564047 -1.0043184687 0 0.4627733602 3.2539439777 -1.7545816595 0 -0.8569366291 1.1611789376 2.6065739334 0 -1.8233694241 1.0941775008 -0.5037664137 0 -2.7043121465 1.3949943214 -0.7447259448 0 -0.162597938 -2.1194142826 1.5915604783 0 -0.3723556697 -2.6868425382 2.3386859425 0 -1.1678959551 1.6625984697 -0.9921708528 0 -0.305277605 -1.1980579493 1.8853672992 0 -0.5685629914 0.6184632116 1.8667992863 0 -1.1457457466 0.8465769513 1.1020992283 0 -0.9975311455 -1.644907086 -1.1470551591 0 -1.3604084463 -0.7488988929 -1.062613704 0 -1.0140864469 -2.0019646945 -0.2460310592 0 1.7679321492 -1.5312972925 -0.5736311163 0 1.5340572293 -1.9842297352 0.2487588559 0 0.9284831711 -1.5683043425 -1.0723456015 0 1.7996959339 1.1127733675 0.1593752801 0 1.9409187777 0.1866384085 -0.1471111635 0 1.2076170013 1.0189036739 0.9206509586 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:.2255,2.3377,-1.5917;.9276,1.9466,-1.0043;.4628,3.2539,-1.7546;-.8569,1.1612,2.6066;-1.8234,1.0942,-.5038;-2.7043,1.395,-.7447;-.1626,-2.1194,1.5916;-.3724,-2.6868,2.3387;-1.1679,1.6626,-.9922;-.3053,-1.1981,1.8854;-.5686,.6185,1.8668;-1.1457,.8466,1.1021;-.9975,-1.6449,-1.1471;-1.3604,-.7489,-1.0626;-1.0141,-2.002,-.246;1.7679,-1.5313,-.5736;1.5341,-1.9842,.2488;.9285,-1.5683,-1.0723;1.7997,1.1128,.1594;1.9409,.1866,-.1471;1.2076,1.0189,.9207; 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/ CONF103 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 35 393.5668412220 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) -0.0184906118 0.000000 0.995466 0.000000 0.960383 1.577390 0.000000 4.492384 4.103630 5.014078 0.000000 2.632063 2.923131 3.384609 3.257714 0.000000 3.192137 3.682672 3.808666 3.833885 0.961568 0.000000 5.490881 4.945624 6.360875 3.503520 4.180398 4.926420 0.000000 6.407149 5.859514 7.262591 3.887654 4.947837 5.621996 0.961337 0.000000 1.660332 2.114639 2.402651 3.646791 0.995634 1.579055 4.689340 5.535804 0.000000 4.987329 4.445088 5.801677 2.527937 3.642376 4.404166 0.977536 1.557715 4.148215 0.000000 3.943051 3.499362 4.596065 0.961752 2.724046 3.461862 2.781463 3.344581 3.102117 1.835596 0.000000 3.370515 3.153655 4.067355 1.563915 1.760478 2.478034 3.162792 3.822608 2.247743 2.345299 0.984856 0.000000 4.189825 4.077376 5.147846 4.688669 2.932305 3.509412 2.902118 3.691458 3.315510 3.142368 3.793439 3.359785 0.000000 3.510281 3.536056 4.452591 4.167112 1.980801 2.550178 3.218339 4.037414 2.420195 3.163169 3.328387 2.697704 0.970382 0.000000 4.709575 4.464958 5.664046 4.262338 3.210524 3.826864 2.028687 2.749843 3.742914 2.385694 3.395465 3.154200 0.969334 1.535226 0.000000 4.287755 3.603782 5.098688 4.924740 4.449207 5.347282 2.959879 3.794431 4.358352 3.233562 4.004545 4.117266 2.826572 3.261559 2.840506 0.000000 4.876357 4.170035 5.709596 4.601058 4.616839 5.510893 2.167955 2.914768 4.705296 2.584513 3.716595 3.990363 2.910735 3.409351 2.595798 0.967559 0.000000 4.002606 3.515527 4.892485 4.916528 3.871019 4.699540 2.930968 3.818173 3.852268 3.226037 3.957483 3.855164 1.928984 2.431161 2.155095 0.977118 1.511632 0.000000 2.654237 1.676312 3.167839 3.612315 3.683301 4.602514 4.043364 4.889201 3.230320 3.570701 2.961130 3.104064 4.139570 3.865920 4.217027 2.743978 3.109659 3.076414 0.000000 3.107528 2.204325 3.765267 4.044812 3.888534 4.836883 3.572904 4.448294 3.543630 3.330728 3.246507 3.394634 3.604016 3.551357 3.678563 1.778524 2.243862 2.227310 0.985700 0.000000 3.002642 2.155109 3.564697 2.669262 3.349852 4.268268 3.489505 4.270795 3.117097 2.852095 2.051917 2.366630 4.029141 3.695026 3.927182 3.008381 3.094643 3.277743 0.968973 1.539647 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:2.7599,.523,.4076;2.1315,1.0441,-.1622;3.6519,.7312,.1187;.0834,-1.6753,-2.4534;1.3007,-1.6617,.5683;1.7193,-2.4498,.9263;-2.5633,-.4743,-.4972;-3.3671,-.8559,-.861;1.9794,-.9332,.5721;-1.8262,-.7644,-1.07;-.1383,-1.1408,-1.6853;.4037,-1.4783,-.9354;-1.0029,-.4856,1.9497;-.1947,-.921,1.6354;-1.6849,-.7446,1.3114;-1.2742,1.9667,.5707;-2.0014,1.5314,.1039;-1.0661,1.3194,1.2724;.8606,1.5869,-1.1109;.1243,1.8798,-.5248;.5063,.803,-1.5568; 1.3835354 0.9751958 0.9024345 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= 2.54D-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 -535.325931903212 -535.342204103810 -0.016272200598 -535.342317333019 -0.000113229208 -535.342387962470 -0.000070629452 -535.342402970193 -0.000015007722 -535.342403146747 -0.000000176555 -535.342403185168 -0.000000038420 -535.342403189737 -0.000000004569 -535.342403189824 -0.000000000087 -535.342403190 9 5.335432940855e+02 -2.053542994386e+03 5.911089465008e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324223874 LenY= 11324028952 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT527.500S Mon Apr 24 13:38:02 2023 -19.15579 -19.14973 -19.14098 -19.12602 -19.10858 -19.10642 -19.10606 -1.04847 -1.03505 -1.02669 -1.01423 -1.00267 -0.99323 -0.98534 -0.57609 -0.56410 -0.55374 -0.53582 -0.51897 -0.51647 -0.50788 -0.45337 -0.42735 -0.41451 -0.41066 -0.38970 -0.38638 -0.36420 -0.35158 -0.34739 -0.33570 -0.32496 -0.31091 -0.30500 -0.29610 -0.01351 0.01806 0.03120 0.04185 0.06741 0.08384 0.10065 0.10573 0.11101 0.11835 0.12613 0.14748 0.14854 0.15811 0.16329 0.17344 0.17480 0.18691 0.19158 0.19718 0.20979 0.21114 0.22167 0.22926 0.23868 0.24419 0.24447 0.25131 0.25631 0.26256 0.26635 0.26892 0.28364 0.29197 0.29977 0.30792 0.34726 0.36613 0.39989 0.41549 0.42173 0.44865 0.46248 0.46751 0.49127 0.49475 0.49831 0.51323 0.52461 0.53354 0.54753 0.55081 0.56911 0.57472 0.58882 0.60521 0.61123 0.61685 0.63503 0.65638 0.66811 0.67805 0.68082 0.69157 0.70505 0.73797 0.74925 0.76704 0.78830 0.79210 0.80548 0.81267 0.82975 0.83826 0.84109 0.85259 0.87131 0.88495 0.88825 0.89450 0.90013 0.91438 0.92699 0.93010 0.94546 0.95041 0.95590 0.97374 0.97901 0.98283 0.99732 1.00563 1.01287 1.02096 1.04618 1.04738 1.05858 1.06665 1.07006 1.07608 1.08403 1.10083 1.10664 1.11251 1.12876 1.14496 1.15570 1.17897 1.19318 1.20638 1.20972 1.22554 1.22811 1.24252 1.24881 1.26352 1.27891 1.28853 1.30951 1.31909 1.33097 1.33446 1.34619 1.37550 1.37804 1.39690 1.43211 1.43753 1.46759 1.48244 1.48700 1.49221 1.50927 1.53039 1.55372 1.55826 1.57208 1.60205 1.63773 1.64548 1.67024 1.68604 1.71705 1.74399 1.77659 1.79579 1.82493 1.86691 1.90782 1.93119 1.95743 1.97684 2.01744 2.04541 2.08801 2.12767 2.15523 2.19506 2.20358 2.25088 2.29164 2.64545 2.67652 2.70118 2.71807 2.72277 2.74933 2.76229 2.81562 2.82101 2.86917 2.88553 2.92445 2.94286 2.98855 3.07598 3.09807 3.11465 3.15395 3.16934 3.20191 3.20317 3.21411 3.24262 3.27718 3.28522 3.29894 3.31099 3.33470 3.33608 3.35109 3.36758 3.38228 3.39195 3.41721 3.42706 3.43215 3.44517 3.44709 3.45633 3.46493 3.47773 3.48908 3.49559 3.51268 3.52851 3.53240 3.56143 3.59909 3.63262 3.76570 3.79238 3.81494 3.83207 3.88148 3.90814 3.94299 3.97901 4.00263 4.01681 4.03871 4.09134 4.10417 4.11762 4.13973 4.15211 4.17544 4.19094 4.23307 4.27696 4.29513 4.32034 4.32719 4.33169 4.34105 4.38065 4.39136 4.42122 4.61686 4.62457 4.63666 4.64585 4.69310 4.73444 4.74337 4.79275 4.82540 4.83609 4.85577 4.87244 4.88333 4.88696 5.00674 5.03360 5.05960 5.08782 5.09392 5.11906 5.13154 5.13876 5.16633 5.18293 5.19369 5.21023 5.21563 5.23053 5.23945 5.24701 5.26492 5.27598 5.28407 5.30533 5.31360 5.31770 5.34448 5.35134 5.37167 5.37777 5.39263 5.40637 5.43344 5.45638 5.46195 5.46820 5.47651 5.48053 5.49574 5.51685 5.55649 5.56686 5.58651 5.59689 5.60655 5.61477 5.62128 5.63769 5.65401 5.66933 5.68870 5.70721 5.73635 5.75634 5.77741 5.79153 5.80131 5.81894 5.83233 5.89897 6.90021 6.95189 6.97549 6.98346 6.98610 6.99600 7.01476 7.02624 7.04321 7.05835 7.06773 7.07786 7.10905 7.13008 14.33203 14.33938 14.34770 14.35550 14.36982 14.38616 14.39412 14.39943 14.40449 14.40846 14.41429 14.42229 14.43445 14.44158 14.45133 14.45506 14.46067 14.46387 14.47859 14.48222 14.50087 14.65231 14.66241 14.66364 14.67222 14.68695 14.69316 14.71104 15.02437 15.03929 15.05378 15.06815 15.09178 15.10824 15.12190 49.97642 49.99899 50.02993 50.03181 50.04105 50.06911 50.07893 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 -0.707077 0.468353 0.230574 0.259786 -0.694991 0.258535 -0.635937 0.268016 0.444680 0.378164 -0.663209 0.402820 -0.626455 0.338329 0.291403 -0.599931 0.262637 0.321645 -0.706149 0.417793 0.291013 -0.00000 1.1750 -5.3114 -3.4628 6.4485 -33.1071 -46.9464 -49.1908 -0.3458 5.6415 3.4902 9.9744 -3.8650 -6.1094 -0.3458 5.6415 3.4902 7.9064 -41.9099 -31.5122 13.5949 -13.3743 -14.1203 2.9239 -17.1806 -1.8087 -4.7705 -549.9574 -505.4755 -411.3265 56.3879 33.5963 -17.5955 -2.3991 24.1685 48.5049 -201.0225 -215.3177 -138.7757 -3.4271 29.2455 -14.3479 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTA LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF103 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3424032 RMSD=9.174e-09 Dipole=-1.6016597,1.1084314,1.6255901 Quadrupole=-4.3261395,2.6988896,1.6272499,-2.9173088,-1.3420687,-6.4573089 PG=C01 [X(H14O7)] 0 0.2254723567 2.3377011256 -1.5917234681 0 0.9275545242 1.946564047 -1.0043184687 0 0.4627733602 3.2539439777 -1.7545816595 0 -0.8569366291 1.1611789376 2.6065739334 0 -1.8233694241 1.0941775008 -0.5037664137 0 -2.7043121465 1.3949943214 -0.7447259448 0 -0.162597938 -2.1194142826 1.5915604783 0 -0.3723556697 -2.6868425382 2.3386859425 0 -1.1678959551 1.6625984697 -0.9921708528 0 -0.305277605 -1.1980579493 1.8853672992 0 -0.5685629914 0.6184632116 1.8667992863 0 -1.1457457466 0.8465769513 1.1020992283 0 -0.9975311455 -1.644907086 -1.1470551591 0 -1.3604084463 -0.7488988929 -1.062613704 0 -1.0140864469 -2.0019646945 -0.2460310592 0 1.7679321492 -1.5312972925 -0.5736311163 0 1.5340572293 -1.9842297352 0.2487588559 0 0.9284831711 -1.5683043425 -1.0723456015 0 1.7996959339 1.1127733675 0.1593752801 0 1.9409187777 0.1866384085 -0.1471111635 0 1.2076170013 1.0189036739 0.9206509586