Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-solo/ CONF51 water 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 scrf=(smd,Solvent=Water) opt freq 111.99579999999999 0 1 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.7704,1.1353,.673;-.9313,1.0653,1.1648;-1.8789,.244,.305;1.167,-.1562,-1.4952;-.8004,2.2658,-1.6285;-.0306,2.7696,-1.347;-1.3266,-1.5057,-.4565;-.6906,-1.0982,-1.0985;-1.1919,1.9338,-.7905;-1.8319,-2.1545,-.9556;.3828,-.2263,-2.078;-.0266,.6613,-2.0253;2.4904,.0146,-.2776;2.6944,-.904,-.076;1.9467,.3033,.4809;.1544,-2.0751,1.7493;-.4076,-1.9887,.9484;-.4612,-2.2777,2.4597;.7429,.5537,1.8082;1.0666,.8406,2.6675;.5509,-.4109,1.902; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071462/Gau-25305.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071462/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CONF5 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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/ CONF51 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 4 4 5 5 5 7 7 7 8 11 13 13 15 16 16 16 19 19 2 3 9 19 11 13 6 9 12 8 10 17 11 12 14 15 19 17 18 21 20 21 0.9751 0.9704 1.7646 1.8651 0.9796 1.8064 0.9622 0.9828 1.825 0.9913 0.962 1.7468 1.6947 0.9788 0.9623 0.9769 1.8094 0.9823 0.9615 1.7175 0.962 0.9879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 3 6 6 9 8 8 10 4 4 8 4 4 14 17 17 18 2 2 2 15 15 20 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 19 19 19 3 9 9 9 12 12 10 17 17 8 12 12 14 15 15 18 21 21 15 20 21 20 21 21 102.7972 99.7121 97.9212 104.2491 100.6471 93.2869 106.1498 107.2772 120.4735 101.5366 103.7648 99.8184 101.905 98.2525 103.731 104.7527 96.8548 106.6387 112.4646 121.8984 97.2444 118.2053 93.6568 105.7717 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 1 11 7 1 5 13 7 16 1 11 7 1 5 13 7 16 2 4 8 9 12 15 17 21 2 4 8 9 12 15 17 21 19 13 11 5 11 19 16 19 19 13 11 5 11 19 16 19 4 1 1 4 3 5 2 3 4 1 1 4 3 5 2 3 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 167.6366 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 173.9478 172.9571 172.3508 172.0696 178.8265 169.515 172.5489 188.7415 179.0728 178.6419 178.2577 185.4388 168.7286 183.9154 187.7714 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 2 2 3 3 3 3 3 9 9 9 6 6 9 9 10 10 17 17 8 8 10 10 8 8 12 12 4 4 4 14 14 14 17 17 17 18 18 18 1 1 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 7 7 11 11 11 11 13 13 13 13 13 13 16 16 16 16 16 16 5 5 5 5 19 19 19 19 19 19 11 11 11 11 11 11 11 11 16 16 16 16 13 13 13 13 19 19 19 19 19 19 19 19 19 19 19 19 6 12 6 12 15 20 21 15 20 21 4 8 4 8 4 12 4 12 18 21 18 21 14 15 14 15 2 20 21 2 20 21 2 15 20 2 15 20 -29.0704 71.4871 -132.9694 -32.4119 68.1287 -140.0033 -27.0695 -30.3795 121.4884 -125.5778 24.1857 127.0221 -80.3408 22.4956 -140.6703 113.6887 -8.5613 -114.2024 166.9995 59.6555 -70.5668 -177.9108 58.1207 -47.4092 160.1127 54.5829 -17.7211 -171.1959 80.1348 -120.4239 86.1012 -22.5681 34.3413 -78.1495 161.2209 -72.519 174.9901 54.3605 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 245 A 238 A 364 245 394.2233535403 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 2.69D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 28 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00166 0.00220 0.00254 0.00430 0.00515 0.00670 0.00836 0.00905 0.01010 0.01228 0.01286 0.01655 0.01938 0.02274 0.02544 0.02836 0.03515 0.03881 0.04225 0.04718 0.04841 0.05136 0.05179 0.05410 0.05793 0.06060 0.06224 0.06404 0.06747 0.06878 0.07216 0.07410 0.07542 0.08013 0.08547 0.09360 0.09785 0.10734 0.11089 0.12404 0.13419 0.20721 0.46495 0.48652 0.48905 0.49270 0.49970 0.50564 0.51378 0.52315 0.53182 0.55027 0.55053 0.55081 0.55194 0.59450 -3.37155254e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 1.84650 1.84654 3.39114 3.55596 1.85488 3.43535 1.82343 1.86088 3.47919 1.86991 1.82302 3.36851 3.30484 1.85281 1.82378 1.85655 3.38602 1.85756 1.82405 3.33753 1.82396 1.86469 1.79878 1.80353 1.69510 1.83581 1.91285 1.63465 1.86102 1.96179 2.13649 1.79470 1.81524 1.72264 1.92149 1.76313 1.83139 1.83380 1.70581 1.90536 1.88878 2.15799 1.64412 2.06375 1.75446 1.85347 2.94284 3.03737 2.96866 3.01023 2.95804 3.04943 2.98957 2.95860 3.34003 3.17634 3.09096 3.02804 3.17708 3.05516 3.21268 3.28094 -0.73563 1.18533 -2.55750 -0.63653 1.20489 -2.49646 -0.55763 -0.50503 2.07681 -2.26755 0.60712 2.41750 -1.24749 0.56288 -2.60055 1.83978 -0.15288 -1.99574 2.91159 0.97951 -1.10073 -3.03281 1.28410 -0.63951 3.05055 1.12694 -0.42142 -2.99422 1.27499 -2.39581 1.31458 -0.69940 0.64021 -1.24827 2.85530 -1.23767 -3.12616 0.97741 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00000 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 -0.00001 -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 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00004 -0.00018 0.00028 0.00003 -0.00016 0.00001 0.00002 -0.00015 -0.00001 0.00000 0.00013 0.00027 0.00002 0.00000 0.00003 -0.00029 -0.00001 0.00000 -0.00008 0.00001 0.00001 -0.00001 0.00010 0.00012 -0.00004 0.00025 0.00006 0.00001 0.00044 0.00017 -0.00041 -0.00005 -0.00008 -0.00009 0.00015 -0.00001 0.00000 0.00011 0.00036 -0.00005 0.00047 -0.00024 -0.00034 0.00015 -0.00002 -0.00039 0.00019 -0.00002 -0.00003 -0.00005 0.00002 -0.00016 0.00008 0.00022 0.00019 -0.00017 0.00022 -0.00008 0.00011 0.00005 0.00011 0.00019 0.00046 0.00015 0.00042 -0.00021 -0.00018 -0.00027 -0.00027 -0.00024 -0.00033 0.00020 -0.00026 0.00020 -0.00026 -0.00057 -0.00043 0.00011 0.00025 0.00023 -0.00016 0.00101 0.00062 0.00005 -0.00002 -0.00010 -0.00018 0.00013 -0.00014 -0.00008 0.00015 -0.00013 -0.00006 0.00030 0.00037 0.00076 0.00017 0.00024 0.00063 0.00000 -0.00001 0.00010 -0.00010 -0.00001 -0.00003 -0.00000 -0.00001 -0.00007 0.00000 -0.00000 0.00005 -0.00002 -0.00000 -0.00000 -0.00001 0.00013 -0.00001 -0.00000 0.00010 -0.00000 -0.00001 0.00001 0.00011 -0.00000 0.00004 0.00011 -0.00003 -0.00000 0.00004 0.00017 -0.00010 0.00002 0.00003 -0.00009 0.00012 0.00005 0.00001 0.00005 -0.00003 -0.00017 0.00028 0.00001 -0.00004 -0.00017 0.00001 0.00007 0.00007 -0.00001 0.00008 0.00001 0.00000 0.00009 -0.00009 -0.00014 -0.00005 0.00006 -0.00032 0.00001 -0.00003 0.00008 -0.00012 -0.00021 -0.00008 -0.00023 -0.00010 -0.00005 -0.00002 0.00012 -0.00008 -0.00005 0.00009 0.00043 0.00034 0.00039 0.00029 -0.00025 -0.00026 0.00004 0.00003 -0.00004 -0.00004 0.00014 0.00013 -0.00001 -0.00010 0.00002 -0.00007 0.00014 -0.00008 0.00005 0.00018 -0.00003 0.00010 -0.00015 0.00003 0.00014 -0.00016 0.00002 0.00012 -0.00001 0.00003 -0.00009 0.00018 0.00002 -0.00019 0.00000 0.00001 -0.00022 -0.00001 0.00000 0.00017 0.00025 0.00002 0.00000 0.00002 -0.00016 -0.00002 0.00000 0.00002 0.00000 -0.00000 -0.00000 0.00020 0.00012 -0.00000 0.00036 0.00003 0.00001 0.00048 0.00034 -0.00052 -0.00003 -0.00005 -0.00017 0.00028 0.00003 0.00002 0.00016 0.00033 -0.00022 0.00076 -0.00023 -0.00039 -0.00002 -0.00000 -0.00033 0.00025 -0.00004 0.00005 -0.00004 0.00002 -0.00008 -0.00001 0.00008 0.00014 -0.00012 -0.00010 -0.00007 0.00008 0.00012 -0.00001 -0.00003 0.00038 -0.00008 0.00032 -0.00027 -0.00020 -0.00016 -0.00035 -0.00029 -0.00024 0.00064 0.00008 0.00059 0.00003 -0.00082 -0.00069 0.00015 0.00028 0.00019 -0.00020 0.00114 0.00075 0.00004 -0.00012 -0.00009 -0.00025 0.00027 -0.00022 -0.00002 0.00033 -0.00016 0.00004 0.00015 0.00040 0.00090 0.00001 0.00025 0.00075 1.84648 1.84657 3.39106 3.55614 1.85491 3.43516 1.82343 1.86089 3.47897 1.86990 1.82302 3.36868 3.30509 1.85283 1.82379 1.85657 3.38586 1.85754 1.82405 3.33755 1.82396 1.86469 1.79877 1.80374 1.69522 1.83581 1.91321 1.63468 1.86102 1.96227 2.13682 1.79418 1.81521 1.72259 1.92132 1.76341 1.83143 1.83382 1.70597 1.90568 1.88856 2.15875 1.64389 2.06336 1.75444 1.85347 2.94251 3.03762 2.96862 3.01029 2.95799 3.04946 2.98950 2.95859 3.34012 3.17648 3.09085 3.02794 3.17701 3.05524 3.21280 3.28094 -0.73566 1.18571 -2.55758 -0.63621 1.20462 -2.49666 -0.55779 -0.50538 2.07652 -2.26779 0.60776 2.41758 -1.24690 0.56292 -2.60136 1.83909 -0.15273 -1.99546 2.91178 0.97931 -1.09959 -3.03206 1.28414 -0.63963 3.05046 1.12669 -0.42116 -2.99444 1.27497 -2.39548 1.31442 -0.69936 0.64036 -1.24787 2.85620 -1.23767 -3.12590 0.97817 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000004 0.001298 0.000351 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.492687e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 4 4 5 5 5 7 7 7 8 11 13 13 15 16 16 16 19 19 2 3 9 19 11 13 6 9 12 8 10 17 11 12 14 15 19 17 18 21 20 21 0.9771 0.9771 1.7945 1.8817 0.9816 1.8179 0.9649 0.9847 1.8411 0.9895 0.9647 1.7825 1.7488 0.9805 0.9651 0.9824 1.7918 0.983 0.9652 1.7661 0.9652 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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 3 6 6 9 8 8 10 4 4 8 4 4 14 17 17 18 2 2 2 15 15 20 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 19 19 19 3 9 9 9 12 12 10 17 17 8 12 12 14 15 15 18 21 21 15 20 21 20 21 21 103.0623 103.3349 97.1223 105.1841 109.5984 93.6587 106.6283 112.4023 122.4118 102.8285 104.0053 98.7 110.0933 101.0201 104.9311 105.0692 97.7359 109.169 108.2193 123.6439 94.2011 118.2442 100.5229 106.1962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 1 11 7 1 5 13 7 16 1 11 7 1 5 13 7 2 4 8 9 12 15 17 21 2 4 8 9 12 15 17 19 13 11 5 11 19 16 19 19 13 11 5 11 19 16 4 1 1 4 3 5 2 3 4 1 1 4 3 5 2 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 168.6123 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 174.0284 170.0915 172.4737 169.4829 174.7196 171.29 169.5155 191.3698 181.991 177.0992 173.4942 182.0334 175.0477 184.0729 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 2 2 3 3 3 3 3 9 9 9 6 6 9 9 10 10 17 17 8 8 10 10 8 8 12 12 4 4 4 14 14 14 17 17 17 18 18 1 1 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 7 7 11 11 11 11 13 13 13 13 13 13 16 16 16 16 16 5 5 5 5 19 19 19 19 19 19 11 11 11 11 11 11 11 11 16 16 16 16 13 13 13 13 19 19 19 19 19 19 19 19 19 19 19 6 12 6 12 15 20 21 15 20 21 4 8 4 8 4 12 4 12 18 21 18 21 14 15 14 15 2 20 21 2 20 21 2 15 20 2 15 -42.1488 67.9145 -146.5337 -36.4704 69.0349 -143.0367 -31.95 -28.936 118.9924 -129.9209 34.7856 138.5124 -71.4759 32.2509 -149.0005 105.4115 -8.7594 -114.3475 166.8218 56.122 -63.0674 -173.7672 73.5734 -36.6414 174.7835 64.5687 -24.1456 -171.5559 73.0517 -137.2698 75.32 -40.0724 36.6814 -71.5207 163.5964 -70.9135 -179.1155 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0188404012 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.7704,1.1353,.673;-.9313,1.0653,1.1648;-1.8789,.244,.305;1.167,-.1562,-1.4952;-.8004,2.2658,-1.6285;-.0306,2.7696,-1.347;-1.3266,-1.5057,-.4565;-.6906,-1.0982,-1.0985;-1.1919,1.9338,-.7905;-1.8319,-2.1545,-.9556;.3828,-.2263,-2.078;-.0266,.6613,-2.0253;2.4904,.0146,-.2776;2.6944,-.904,-.076;1.9467,.3033,.4809;.1544,-2.0751,1.7493;-.4076,-1.9887,.9484;-.4612,-2.2777,2.4597;.7429,.5537,1.8082;1.0666,.8406,2.6675;.5509,-.4109,1.902; 0.000000 0.975094 0.000000 0.970394 1.520412 0.000000 3.872632 3.601465 3.560667 0.000000 2.741494 3.043177 2.998242 3.123194 0.000000 3.127021 3.166255 3.538971 3.164867 0.962150 0.000000 2.906491 3.065102 1.986531 3.019650 3.984325 4.555350 0.000000 3.048393 3.140248 2.276685 2.120267 3.407265 3.931598 0.991332 0.000000 1.764617 2.155279 2.127793 3.229427 0.982780 1.535278 3.458318 3.088571 0.000000 3.671417 3.959101 2.710036 3.643858 4.588670 5.257852 0.961984 1.561622 4.141404 0.000000 3.749404 3.729719 3.318897 0.979597 2.795040 3.111353 2.681113 1.694670 2.967042 3.143647 0.000000 3.247539 3.340471 3.005939 1.540764 1.825029 2.214796 2.974416 2.096590 2.121854 3.511677 0.978805 0.000000 4.507139 3.859139 4.413956 1.806423 4.209809 3.884493 4.112543 3.468598 4.184041 4.883331 2.782397 3.131816 0.000000 4.965287 4.308536 4.730530 2.215035 4.967042 4.747245 4.083539 3.541407 4.864881 4.777515 3.132274 3.695123 0.962300 0.000000 3.813946 3.054766 3.830110 2.173482 3.980939 3.651552 3.855607 3.378479 3.758479 4.730966 3.045393 3.209901 0.976874 1.525310 0.000000 3.894854 3.373780 3.405611 3.903148 5.582524 5.752608 2.717169 3.127036 4.932966 3.356826 4.256626 4.665668 3.732593 3.339892 3.236957 0.000000 3.419438 3.106135 2.750167 3.436376 4.989533 5.296469 1.746827 2.250055 4.361741 2.383533 3.590264 4.001316 3.730263 3.442152 3.318820 0.982253 0.000000 4.068796 3.615730 3.607121 4.774186 6.121420 6.336537 3.138272 3.755573 5.369748 3.682146 5.050866 5.379752 4.632411 4.274836 4.046595 0.961531 1.539601 0.000000 2.818448 1.865141 3.037964 3.405366 4.138167 3.932459 3.694957 3.637675 3.521577 4.647861 3.980077 3.911533 2.774047 3.079526 1.809365 2.694454 2.920047 3.144969 0.000000 3.480459 2.510064 3.822719 4.281559 4.896224 4.587103 4.581659 4.585776 4.272448 5.522565 4.911802 4.821847 3.373906 3.635907 2.417557 3.189984 3.624000 3.478623 0.961999 0.000000 3.047864 2.217998 2.980409 3.461975 4.631952 4.583621 3.207140 3.319101 3.972929 4.108959 3.987813 4.111789 2.948468 2.958055 2.116097 1.717549 2.077862 2.195511 0.987949 1.555036 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:.722,-1.7602,-1.0914;.1214,-1.0844,-1.4566;.4137,-1.8494,-.1756;.6577,1.5078,.9853;2.8532,-.138,-.5065;2.8,.5757,-1.1496;-.3536,-1.2777,1.5653;.2117,-.4652,1.6207;2.1397,-.7585,-.7743;-.3096,-1.6938,2.4315;1.2153,.8957,1.5087;1.8712,.5666,.861;-.4129,2.4856,-.0921;-1.2174,2.5492,.4322;-.6191,1.7938,-.7501;-2.6514,-.4663,.3633;-1.8912,-.7949,.8915;-3.1333,-1.2585,.1087;-1.0872,.3176,-1.6858;-1.5805,.4348,-2.5033;-1.7482,.0235,-1.0131; 1.3093285 0.9995367 0.9148382 -19.12799 -19.12464 -19.12459 -19.12399 -19.12072 -19.11880 -19.11250 -1.03027 -1.01901 -1.01707 -1.01445 -1.00571 -1.00035 -0.99198 -0.54557 -0.53875 -0.53157 -0.52839 -0.52701 -0.52167 -0.52072 -0.43729 -0.42212 -0.41010 -0.40120 -0.39921 -0.39621 -0.37478 -0.32911 -0.32695 -0.32350 -0.32317 -0.32125 -0.31673 -0.31481 0.00703 0.04650 0.05181 0.05908 0.08199 0.09533 0.10418 0.11297 0.11799 0.13982 0.14559 0.15250 0.15549 0.15599 0.16781 0.17115 0.17903 0.18929 0.20002 0.20256 0.21402 0.22007 0.23077 0.23171 0.24237 0.24594 0.25589 0.26495 0.27252 0.27556 0.27937 0.28369 0.29111 0.29639 0.31068 0.36191 0.38040 0.41835 0.42338 0.45186 0.46345 0.49634 0.51108 0.51695 0.53338 0.53906 0.55371 0.56043 0.57289 0.57762 0.59659 0.61336 0.63948 0.65732 0.66541 0.67721 0.90997 0.93112 0.95392 0.96599 0.97640 0.99159 0.99490 1.01579 1.03367 1.03565 1.04484 1.05118 1.06444 1.06886 1.07939 1.08996 1.09457 1.09991 1.11130 1.12944 1.14558 1.19699 1.22584 1.25217 1.26716 1.27652 1.29932 1.30781 1.32254 1.33189 1.36747 1.37895 1.38758 1.40543 1.41466 1.43677 1.45119 1.45528 1.47582 1.50293 1.52507 1.53169 1.59220 1.60205 1.60756 1.62478 1.64988 1.67442 1.69288 1.69560 1.70685 1.72502 1.77651 1.79690 1.84654 1.85625 2.01647 2.03416 2.04417 2.05903 2.06364 2.19703 2.28419 2.29946 2.30487 2.33043 2.35026 2.40267 2.41956 2.47134 2.53822 2.57726 2.62006 2.63466 2.64456 2.69775 2.71016 2.72100 2.73036 2.75746 2.76962 2.78783 2.82202 2.85830 3.05505 3.07851 3.08653 3.09656 3.10833 3.12268 3.12515 3.12934 3.13993 3.14321 3.16356 3.17758 3.19306 3.21482 3.29400 3.31896 3.32519 3.33578 3.34040 3.36675 3.38528 3.67774 3.69030 3.71541 3.71876 3.72564 3.74999 3.77430 3.90054 3.90519 3.91850 3.92832 3.94290 3.95154 3.95911 4.99921 5.01056 5.02082 5.02728 5.03897 5.06008 5.06842 5.36295 5.38078 5.42042 5.42712 5.46359 5.47477 5.49596 5.65375 5.66413 5.67634 5.68607 5.69985 5.71375 5.75499 49.87982 49.88875 49.90500 49.91918 49.93217 49.94649 49.98296 1-A. -6.6978 -1.3060 -1.4894 6.9845 -52.2322 -54.2388 -40.6243 5.7759 1.1826 -10.0909 -3.2005 -5.2070 8.4075 5.7759 1.1826 -10.0909 -54.8434 -16.1203 -12.0450 -24.2732 -0.1136 -24.2797 -19.8976 -6.9518 21.2369 -12.0657 -925.7832 -635.9183 -341.9415 89.7389 29.0539 6.4965 -23.8590 12.4399 -74.2248 -183.8357 -188.5634 -155.7590 -25.6648 -9.9090 -3.2037 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.6498,1.0659,.702;-.8086,1.0116,1.1961;-1.7412,.1701,.3224;1.2068,-.1409,-1.5187;-.9105,2.2076,-1.7107;-.2844,2.9248,-1.5534;-1.3562,-1.4822,-.4902;-.7159,-1.1163,-1.1499;-1.1854,1.9042,-.8151;-1.9566,-2.0583,-.9784;.4352,-.2256,-2.1195;.0085,.6564,-2.0834;2.5229,.1384,-.2962;3.0131,-.679,-.1441;1.9947,.2726,.5212;-.0566,-2.1229,1.8549;-.5584,-1.9932,1.0197;-.7291,-2.2735,2.5308;.8513,.458,1.8883;1.2004,.7509,2.7392;.5682,-.4787,2.0148; 0.000000 0.977124 0.000000 0.977145 1.530087 0.000000 3.814196 3.572131 3.489564 0.000000 2.769766 3.144939 2.995866 3.167814 0.000000 3.226003 3.390461 3.637224 3.409303 0.964918 0.000000 2.828482 3.059844 1.881157 3.070180 3.911913 4.658433 0.000000 3.010612 3.168668 2.207693 2.187284 3.376479 4.084052 0.989513 0.000000 1.794517 2.232467 2.147074 3.224832 0.984733 1.548714 3.406196 3.074981 0.000000 3.560670 3.933279 2.589286 3.738380 4.452945 5.287563 0.964700 1.567199 4.040110 0.000000 3.738487 3.751132 3.294899 0.981562 2.810423 3.280764 2.728166 1.748846 2.977154 3.222065 0.000000 3.267497 3.398444 3.014306 1.546153 1.841108 2.347876 2.995716 2.130376 2.142606 3.528752 0.980464 0.000000 4.389622 3.753482 4.308904 1.817909 4.251004 4.150445 4.208567 3.576785 4.139926 5.035596 2.795635 3.128163 0.000000 5.050047 4.388528 4.851964 2.332749 5.116727 5.083991 4.455974 3.886937 4.974917 5.224568 3.279186 3.817336 0.965104 0.000000 3.734207 2.976548 3.742542 2.225488 4.143127 4.066014 3.915451 3.474034 3.815813 4.826415 3.106967 3.297956 0.982447 1.544419 0.000000 3.746451 3.290077 3.231776 4.111681 5.674188 6.094943 2.756669 3.236852 4.961930 3.412009 4.431441 4.820745 4.049057 3.937491 3.424185 0.000000 3.263434 3.020332 2.562243 3.604190 5.022526 5.557216 1.782540 2.345425 4.353045 2.439575 3.737107 4.119581 3.971107 3.979530 3.449679 0.982977 0.000000 3.917150 3.546809 3.445715 4.969335 6.172880 6.625840 3.185323 3.858428 5.371873 3.723952 5.212966 5.515431 4.938101 4.868376 4.235569 0.965245 1.546382 0.000000 2.834186 1.881732 3.042388 3.477448 4.372421 4.384120 3.780910 3.763741 3.680793 4.736502 4.086925 4.065066 2.769195 3.177486 1.791806 2.736199 2.958093 3.220554 0.000000 3.517535 2.546571 3.851112 4.350247 5.136075 5.035552 4.685328 4.720596 4.433412 5.628396 5.014545 4.968645 3.367137 3.693700 2.403960 3.258997 3.685140 3.593573 0.965196 0.000000 3.004756 2.187840 2.935663 3.606538 4.825135 5.004282 3.314385 3.474280 4.094070 4.222371 4.144110 4.289177 3.089070 3.267735 2.197738 1.766144 2.133750 2.273873 0.986753 1.560959 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:.4081,-1.4914,-1.381;-.1492,-.7174,-1.5931;.165,-1.6919,-.456;.8877,1.3196,1.152;2.8415,-.3656,-.6859;3.0546,.3514,-1.2955;-.2914,-1.5075,1.3596;.3322,-.7604,1.5385;2.0123,-.7645,-1.0368;-.1675,-2.147,2.0712;1.4298,.6011,1.5437;2.0174,.3207,.8106;-.1063,2.5493,.2551;-.8097,2.8857,.8238;-.5627,1.9789,-.4018;-2.7126,-.5425,.4619;-1.9042,-.9403,.8549;-3.2108,-1.2879,.1044;-1.3059,.7632,-1.4883;-1.8403,1.0777,-2.2279;-1.931,.3225,-.8648; 1.2879848 0.9742717 0.8756220 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 2.76D-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 -2.63510540e+00 -5.13802648e-01 -5.85970100e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 -0.002485107 0.002148998 0.000237929 0.003090360 -0.000100422 0.001870940 -0.000396218 -0.004020103 -0.001485989 0.001851944 0.000040901 0.000880603 -0.001123251 -0.000459830 -0.003081331 0.002605742 0.002638564 0.000238008 -0.000381344 0.001630375 0.002347723 -0.000247517 0.000316771 -0.001118174 -0.001138976 -0.000711114 0.002025414 -0.001606241 -0.002030520 -0.001229768 0.000181576 -0.001336342 -0.002016993 -0.000976788 0.001877239 -0.000449608 0.001356414 0.001378001 -0.003238082 0.001881389 -0.003270532 0.000239463 -0.002210140 0.001542773 0.003239397 0.003102510 -0.000593781 -0.000040763 -0.001608806 0.000465516 -0.002378348 -0.002105126 -0.001386482 0.003238899 -0.000738797 0.001211194 -0.002294103 0.001125694 0.001605072 0.002712490 -0.000177317 -0.000946275 0.000302293 0.004020103 0.001812184 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.360855311239 -535.360855798771 -0.000000487531 -535.360855796340 0.000000002430 -535.360855806310 -0.000000009969 -535.360855806393 -0.000000000083 -535.360855806402 -0.000000000009 -535.360855806 6 5.335130619099e+02 -2.045652531331e+03 5.868797443060e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT6326.300S Mon Apr 24 17:48:35 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.681249 0.344892 0.338352 0.410526 -0.728337 0.306552 -0.785954 0.425911 0.412392 0.347287 -0.810940 0.396104 -0.688765 0.303752 0.379589 -0.735481 0.421377 0.319220 -0.744702 0.345658 0.423816 -0.00000 -19.13040 -19.12810 -19.12541 -19.12309 -19.12144 -19.11638 -19.11228 -1.02831 -1.01844 -1.01473 -1.01101 -1.00540 -0.99825 -0.99127 -0.54508 -0.54038 -0.53167 -0.53011 -0.52868 -0.51931 -0.51826 -0.43699 -0.42311 -0.40788 -0.39823 -0.39533 -0.39339 -0.37302 -0.33032 -0.32853 -0.32352 -0.32307 -0.32126 -0.31561 -0.31459 0.00717 0.04582 0.04999 0.05976 0.08076 0.09560 0.10609 0.11263 0.11770 0.13898 0.14210 0.15056 0.15178 0.15597 0.16663 0.16888 0.17847 0.19167 0.19353 0.20281 0.20862 0.21669 0.22408 0.23201 0.24465 0.24980 0.25569 0.26339 0.26600 0.27116 0.27834 0.27992 0.28443 0.28927 0.32178 0.36104 0.37425 0.40067 0.40546 0.44557 0.45554 0.48649 0.50276 0.51132 0.53686 0.53905 0.55293 0.55723 0.57195 0.57745 0.58985 0.60894 0.63105 0.64216 0.65244 0.66541 0.92296 0.94910 0.95737 0.97241 0.98541 0.99656 1.00396 1.02184 1.02746 1.03570 1.03739 1.04900 1.05736 1.07618 1.07896 1.08421 1.09017 1.10117 1.10760 1.11582 1.13100 1.20601 1.23006 1.25068 1.26157 1.27848 1.28324 1.29501 1.31042 1.31868 1.33959 1.37162 1.38096 1.39878 1.41198 1.42721 1.44233 1.44872 1.47772 1.49224 1.51548 1.53744 1.58726 1.59386 1.61004 1.62376 1.65039 1.67687 1.67847 1.69757 1.71122 1.72185 1.77458 1.78780 1.83934 1.85040 2.01436 2.03030 2.03822 2.05119 2.05684 2.20449 2.25643 2.28749 2.29717 2.31857 2.34149 2.38406 2.39231 2.43812 2.52967 2.56400 2.58837 2.59998 2.60795 2.68026 2.70057 2.70743 2.71887 2.73863 2.77124 2.77529 2.80650 2.83420 3.06387 3.07819 3.08610 3.09148 3.10300 3.11103 3.11788 3.13132 3.13843 3.14415 3.15853 3.16830 3.18149 3.20859 3.29141 3.30070 3.31679 3.31833 3.33302 3.36011 3.38002 3.68777 3.69187 3.70969 3.71422 3.72036 3.73800 3.75743 3.89938 3.90110 3.91063 3.92020 3.93457 3.94043 3.94925 4.99736 5.00327 5.01278 5.02039 5.03119 5.05150 5.06785 5.34630 5.37484 5.39841 5.42700 5.45413 5.45489 5.48883 5.64313 5.65094 5.66810 5.67535 5.69325 5.71291 5.73582 49.86961 49.87623 49.89768 49.90828 49.92966 49.93768 49.96957 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 -0.697943 0.347161 0.348854 0.405103 -0.732956 0.313843 -0.770831 0.411619 0.405615 0.352432 -0.790038 0.390660 -0.719443 0.312064 0.397998 -0.728166 0.414097 0.317688 -0.737545 0.347225 0.412563 -0.00000 -2.48540997e+00 -7.87312407e-02 -5.91735593e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.3173 -0.2001 -1.5040 6.4969 -49.1731 -46.8080 -44.8032 3.1546 1.1500 -11.3715 -2.2450 0.1201 2.1249 3.1546 1.1500 -11.3715 -43.4076 -12.9562 -11.7078 -30.8345 6.1243 -35.6641 -16.1519 4.4128 26.8301 -9.0319 -885.3944 -570.0051 -394.5862 102.3133 27.5508 -23.0420 -29.0034 3.4094 -76.3094 -196.7408 -195.9972 -136.3849 -33.9059 -3.9775 -16.4028 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3608558 5.645E-9 8.216E-6 -1.9141935,2.070036,-0.1558425,7.9262719,3.3158414,1.5957777 C01 [X(H14O7)] 0.305876 -1.0846614 2.2942454 -0.000009266 -0.000009299 0.000009148 0.000007206 -0.000007692 0.000001841 0.000000678 -0.000006899 0.000006301 -0.000004780 -0.000007218 0.000005131 -0.000008163 -0.000007892 0.000006145 -0.000012967 0.000001422 -0.000002083 0.000007470 -0.000009025 0.000015191 0.000006742 0.000005163 -0.000009758 0.000000540 -0.000001258 -0.000006635 0.000001009 -0.000003371 0.000003675 -0.000012167 0.000000515 -0.000004228 -0.000012636 0.000012544 -0.000000212 -0.000006970 0.000007773 0.000006354 0.000000793 0.000004629 -0.000016635 0.000013143 0.000011462 -0.000018705 0.000008159 0.000001822 0.000005214 0.000003953 0.000000659 0.000000438 0.000012955 -0.000005625 0.000002478 -0.000014833 0.000007796 0.000009261 0.000019473 0.000001573 -0.000006097 -0.000000339 0.000002921 -0.000006823 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.6498,1.0659,.702;-.8086,1.0116,1.1961;-1.7412,.1701,.3224;1.2068,-.1409,-1.5187;-.9105,2.2076,-1.7107;-.2844,2.9248,-1.5534;-1.3562,-1.4822,-.4902;-.7159,-1.1163,-1.1499;-1.1854,1.9042,-.8151;-1.9566,-2.0583,-.9784;.4352,-.2256,-2.1195;.0085,.6564,-2.0834;2.5229,.1384,-.2962;3.0131,-.679,-.1441;1.9947,.2726,.5212;-.0566,-2.1229,1.8549;-.5584,-1.9932,1.0197;-.7291,-2.2735,2.5308;.8513,.458,1.8883;1.2004,.7509,2.7392;.5682,-.4787,2.0148; Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-solo/ CONF51 water EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p)Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.6498,1.0659,.702;-.8086,1.0116,1.1961;-1.7412,.1701,.3224;1.2068,-.1409,-1.5187;-.9105,2.2076,-1.7107;-.2844,2.9248,-1.5534;-1.3562,-1.4822,-.4902;-.7159,-1.1163,-1.1499;-1.1854,1.9042,-.8151;-1.9566,-2.0583,-.9784;.4352,-.2256,-2.1195;.0085,.6564,-2.0834;2.5229,.1384,-.2962;3.0131,-.679,-.1441;1.9947,.2726,.5212;-.0566,-2.1229,1.8549;-.5584,-1.9932,1.0197;-.7291,-2.2735,2.5308;.8513,.458,1.8883;1.2004,.7509,2.7392;.5682,-.4787,2.0148; Optimization 7H2O-solo/ CONF51 water 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/water/CONF51/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 4 4 5 5 5 7 7 7 8 11 13 13 15 16 16 16 19 19 2 3 9 19 11 13 6 9 12 8 10 17 11 12 14 15 19 17 18 21 20 21 0.9771 0.9771 1.7945 1.8817 0.9816 1.8179 0.9649 0.9847 1.8411 0.9895 0.9647 1.7825 1.7488 0.9805 0.9651 0.9824 1.7918 0.983 0.9652 1.7661 0.9652 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|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 3 6 6 9 8 8 10 4 4 8 4 4 14 17 17 18 2 2 2 15 15 20 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 19 19 19 3 9 9 9 12 12 10 17 17 8 12 12 14 15 15 18 21 21 15 20 21 20 21 21 103.0623 103.3349 97.1223 105.1841 109.5984 93.6587 106.6283 112.4023 122.4118 102.8285 104.0053 98.7 110.0933 101.0201 104.9311 105.0692 97.7359 109.169 108.2193 123.6439 94.2011 118.2442 100.5229 106.1962 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 1 11 7 1 5 13 7 16 1 11 7 1 5 13 7 16 2 4 8 9 12 15 17 21 2 4 8 9 12 15 17 21 19 13 11 5 11 19 16 19 19 13 11 5 11 19 16 19 4 1 1 4 3 5 2 3 4 1 1 4 3 5 2 3 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 168.6123 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.0284 170.0915 172.4737 169.4829 174.7196 171.29 169.5155 191.3698 181.991 177.0992 173.4942 182.0334 175.0477 184.0729 187.9843 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 2 2 3 3 3 3 3 9 9 9 6 6 9 9 10 10 17 17 8 8 10 10 8 8 12 12 4 4 4 14 14 14 17 17 17 18 18 18 1 1 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 7 7 11 11 11 11 13 13 13 13 13 13 16 16 16 16 16 16 5 5 5 5 19 19 19 19 19 19 11 11 11 11 11 11 11 11 16 16 16 16 13 13 13 13 19 19 19 19 19 19 19 19 19 19 19 19 6 12 6 12 15 20 21 15 20 21 4 8 4 8 4 12 4 12 18 21 18 21 14 15 14 15 2 20 21 2 20 21 2 15 20 2 15 20 -42.1488 67.9145 -146.5337 -36.4704 69.0349 -143.0367 -31.95 -28.936 118.9924 -129.9209 34.7856 138.5124 -71.4759 32.2509 -149.0005 105.4115 -8.7594 -114.3475 166.8218 56.122 -63.0674 -173.7672 73.5734 -36.6414 174.7835 64.5687 -24.1456 -171.5559 73.0517 -137.2698 75.32 -40.0724 36.6814 -71.5207 163.5964 -70.9135 -179.1155 56.0016 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00039 0.00060 0.00076 0.00091 0.00180 0.00223 0.00292 0.00308 0.00440 0.00500 0.00523 0.00611 0.00696 0.00829 0.00908 0.00947 0.01020 0.01061 0.01102 0.01252 0.01289 0.01325 0.01349 0.01412 0.01511 0.01568 0.01586 0.01684 0.01717 0.01890 0.01998 0.02079 0.02157 0.02752 0.03861 0.04848 0.05504 0.05647 0.06197 0.06465 0.07153 0.08169 0.11860 0.41730 0.43816 0.43999 0.44474 0.45056 0.45788 0.45949 0.46351 0.47638 0.52610 0.52684 0.52722 0.52747 0.52874 Angle between quadratic step and forces= 66.83 degrees. 1 2 3 0.00185482 0.00000238 0.00000000 0.00000193 0.00000082 0.00000082 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 1.84650 1.84654 3.39114 3.55596 1.85488 3.43535 1.82343 1.86088 3.47919 1.86991 1.82302 3.36851 3.30484 1.85281 1.82378 1.85655 3.38602 1.85756 1.82405 3.33753 1.82396 1.86469 1.79878 1.80353 1.69510 1.83581 1.91285 1.63465 1.86102 1.96179 2.13649 1.79470 1.81524 1.72264 1.92149 1.76313 1.83139 1.83380 1.70581 1.90536 1.88878 2.15799 1.64412 2.06375 1.75446 1.85347 2.94284 3.03737 2.96866 3.01023 2.95804 3.04943 2.98957 2.95860 3.34003 3.17634 3.09096 3.02804 3.17708 3.05516 3.21268 3.28094 -0.73563 1.18533 -2.55750 -0.63653 1.20489 -2.49646 -0.55763 -0.50503 2.07681 -2.26755 0.60712 2.41750 -1.24749 0.56288 -2.60055 1.83978 -0.15288 -1.99574 2.91159 0.97951 -1.10073 -3.03281 1.28410 -0.63951 3.05055 1.12694 -0.42142 -2.99422 1.27499 -2.39581 1.31458 -0.69940 0.64021 -1.24827 2.85530 -1.23767 -3.12616 0.97741 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00000 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 -0.00001 -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 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00004 0.00050 0.00055 0.00002 -0.00020 -0.00000 -0.00004 -0.00079 0.00006 -0.00000 0.00011 -0.00048 0.00004 0.00001 -0.00003 0.00056 -0.00004 -0.00000 0.00002 0.00000 -0.00001 0.00004 -0.00004 0.00001 0.00008 0.00112 0.00006 0.00002 0.00256 0.00100 -0.00116 0.00008 0.00043 -0.00177 0.00029 0.00004 0.00003 0.00001 0.00018 -0.00038 0.00292 -0.00105 -0.00203 0.00028 -0.00000 -0.00036 0.00040 0.00013 0.00009 -0.00022 0.00028 0.00018 -0.00014 0.00060 -0.00048 -0.00028 -0.00031 -0.00064 0.00040 0.00002 -0.00051 -0.00057 0.00069 -0.00061 0.00065 -0.00165 -0.00153 -0.00157 -0.00156 -0.00144 -0.00149 0.00134 0.00022 0.00109 -0.00003 -0.00160 -0.00160 0.00228 0.00228 -0.00261 -0.00283 0.00159 0.00137 -0.00191 -0.00149 -0.00162 -0.00120 0.00179 -0.00003 0.00074 0.00352 0.00170 0.00247 0.00199 0.00248 0.00466 0.00196 0.00246 0.00464 -0.00004 0.00004 0.00050 0.00055 0.00002 -0.00020 -0.00000 -0.00004 -0.00079 0.00006 -0.00000 0.00011 -0.00048 0.00004 0.00001 -0.00003 0.00056 -0.00004 -0.00000 0.00002 0.00000 -0.00001 0.00004 -0.00004 0.00001 0.00008 0.00112 0.00006 0.00002 0.00255 0.00099 -0.00116 0.00008 0.00043 -0.00177 0.00029 0.00004 0.00003 0.00001 0.00018 -0.00038 0.00292 -0.00105 -0.00203 0.00028 -0.00000 -0.00036 0.00040 0.00013 0.00009 -0.00022 0.00028 0.00018 -0.00014 0.00060 -0.00048 -0.00028 -0.00031 -0.00064 0.00040 0.00002 -0.00051 -0.00057 0.00069 -0.00061 0.00065 -0.00165 -0.00153 -0.00157 -0.00156 -0.00144 -0.00149 0.00134 0.00022 0.00109 -0.00003 -0.00160 -0.00160 0.00228 0.00228 -0.00261 -0.00283 0.00159 0.00137 -0.00191 -0.00149 -0.00162 -0.00120 0.00179 -0.00003 0.00074 0.00352 0.00171 0.00247 0.00199 0.00248 0.00466 0.00196 0.00246 0.00464 1.84645 1.84657 3.39165 3.55651 1.85491 3.43515 1.82343 1.86084 3.47840 1.86997 1.82302 3.36863 3.30436 1.85285 1.82379 1.85653 3.38659 1.85752 1.82405 3.33755 1.82396 1.86469 1.79882 1.80350 1.69511 1.83589 1.91397 1.63472 1.86103 1.96434 2.13748 1.79353 1.81532 1.72308 1.91972 1.76343 1.83144 1.83383 1.70583 1.90554 1.88840 2.16092 1.64307 2.06172 1.75473 1.85347 2.94248 3.03777 2.96879 3.01032 2.95782 3.04972 2.98975 2.95846 3.34063 3.17587 3.09068 3.02773 3.17644 3.05556 3.21270 3.28044 -0.73620 1.18602 -2.55811 -0.63588 1.20324 -2.49799 -0.55921 -0.50659 2.07537 -2.26903 0.60846 2.41772 -1.24640 0.56286 -2.60215 1.83818 -0.15060 -1.99346 2.90898 0.97668 -1.09914 -3.03144 1.28219 -0.64100 3.04893 1.12574 -0.41963 -2.99424 1.27573 -2.39228 1.31629 -0.69692 0.64220 -1.24579 2.85996 -1.23571 -3.12370 0.98205 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000004 0.006075 0.001855 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.941971e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 389.9084714376 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) -0.0182113931 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.977124 0.000000 0.977145 1.530087 0.000000 3.814196 3.572131 3.489564 0.000000 2.769766 3.144939 2.995866 3.167814 0.000000 3.226003 3.390461 3.637224 3.409303 0.964918 0.000000 2.828482 3.059844 1.881157 3.070180 3.911913 4.658433 0.000000 3.010612 3.168668 2.207693 2.187284 3.376479 4.084052 0.989513 0.000000 1.794517 2.232467 2.147074 3.224832 0.984733 1.548714 3.406196 3.074981 0.000000 3.560670 3.933279 2.589286 3.738380 4.452945 5.287563 0.964700 1.567199 4.040110 0.000000 3.738487 3.751132 3.294899 0.981562 2.810423 3.280764 2.728166 1.748846 2.977154 3.222065 0.000000 3.267497 3.398444 3.014306 1.546153 1.841108 2.347876 2.995716 2.130376 2.142606 3.528752 0.980464 0.000000 4.389622 3.753482 4.308904 1.817909 4.251004 4.150445 4.208567 3.576785 4.139926 5.035596 2.795635 3.128163 0.000000 5.050047 4.388528 4.851964 2.332749 5.116727 5.083991 4.455974 3.886937 4.974917 5.224568 3.279186 3.817336 0.965104 0.000000 3.734207 2.976548 3.742542 2.225488 4.143127 4.066014 3.915451 3.474034 3.815813 4.826415 3.106967 3.297956 0.982447 1.544419 0.000000 3.746451 3.290077 3.231776 4.111681 5.674188 6.094943 2.756669 3.236852 4.961930 3.412009 4.431441 4.820745 4.049057 3.937491 3.424185 0.000000 3.263434 3.020332 2.562243 3.604190 5.022526 5.557216 1.782540 2.345425 4.353045 2.439575 3.737107 4.119581 3.971107 3.979530 3.449679 0.982977 0.000000 3.917150 3.546809 3.445715 4.969335 6.172880 6.625840 3.185323 3.858428 5.371873 3.723952 5.212966 5.515431 4.938101 4.868376 4.235569 0.965245 1.546382 0.000000 2.834186 1.881732 3.042388 3.477448 4.372421 4.384120 3.780910 3.763741 3.680793 4.736502 4.086925 4.065066 2.769195 3.177486 1.791806 2.736199 2.958093 3.220554 0.000000 3.517535 2.546571 3.851112 4.350247 5.136075 5.035552 4.685328 4.720596 4.433412 5.628396 5.014545 4.968645 3.367137 3.693700 2.403960 3.258997 3.685140 3.593573 0.965196 0.000000 3.004756 2.187840 2.935663 3.606538 4.825135 5.004282 3.314385 3.474280 4.094070 4.222371 4.144110 4.289177 3.089070 3.267735 2.197738 1.766144 2.133750 2.273873 0.986753 1.560959 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:.4081,-1.4914,-1.381;-.1492,-.7174,-1.5931;.165,-1.6919,-.456;.8877,1.3196,1.152;2.8415,-.3656,-.6859;3.0546,.3514,-1.2955;-.2914,-1.5075,1.3596;.3322,-.7604,1.5385;2.0123,-.7645,-1.0368;-.1675,-2.147,2.0712;1.4298,.6011,1.5437;2.0174,.3207,.8106;-.1063,2.5493,.2551;-.8097,2.8857,.8238;-.5627,1.9789,-.4018;-2.7126,-.5425,.4619;-1.9042,-.9403,.8549;-3.2108,-1.2879,.1044;-1.3059,.7632,-1.4883;-1.8403,1.0777,-2.2279;-1.931,.3225,-.8648; 1.2879848 0.9742717 0.8756220 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 2.76D-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 -535.360855806411 -535.360855806 1 5.335130597076e+02 -2.045652523576e+03 5.868797387532e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6392 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068049. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.08D-14 1.52D-09 XBig12= 2.96D+01 1.22D+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= 1.00D+00 1.36D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.04D-02 1.59D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 3.09D-05 4.95D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 4.04D-08 1.73D-05. 33 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 4.10D-11 6.35D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 2.88D-14 1.66D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 351 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 76.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 77.120 0.884 75.899 0.322 -0.744 75.185 71.266 0.721 70.518 0.634 -1.424 70.329 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1862.400S Mon Apr 24 17:52:29 2023 -19.13040 -19.12810 -19.12541 -19.12309 -19.12144 -19.11638 -19.11228 -1.02831 -1.01844 -1.01473 -1.01101 -1.00540 -0.99825 -0.99127 -0.54508 -0.54038 -0.53167 -0.53011 -0.52868 -0.51931 -0.51826 -0.43699 -0.42311 -0.40788 -0.39823 -0.39533 -0.39339 -0.37302 -0.33032 -0.32853 -0.32352 -0.32307 -0.32126 -0.31561 -0.31459 0.00717 0.04582 0.04999 0.05976 0.08076 0.09560 0.10609 0.11263 0.11770 0.13898 0.14210 0.15056 0.15178 0.15597 0.16663 0.16888 0.17847 0.19167 0.19353 0.20281 0.20862 0.21669 0.22408 0.23201 0.24465 0.24980 0.25569 0.26339 0.26600 0.27116 0.27834 0.27992 0.28443 0.28927 0.32178 0.36104 0.37425 0.40067 0.40546 0.44557 0.45554 0.48649 0.50276 0.51132 0.53686 0.53905 0.55293 0.55723 0.57195 0.57745 0.58985 0.60894 0.63105 0.64216 0.65244 0.66541 0.92296 0.94910 0.95737 0.97241 0.98541 0.99656 1.00396 1.02184 1.02746 1.03570 1.03739 1.04900 1.05736 1.07618 1.07896 1.08421 1.09017 1.10117 1.10760 1.11582 1.13100 1.20601 1.23006 1.25068 1.26157 1.27848 1.28324 1.29501 1.31042 1.31868 1.33959 1.37162 1.38096 1.39878 1.41198 1.42721 1.44233 1.44872 1.47772 1.49224 1.51548 1.53744 1.58726 1.59386 1.61004 1.62376 1.65039 1.67687 1.67847 1.69757 1.71122 1.72185 1.77458 1.78780 1.83934 1.85040 2.01436 2.03030 2.03822 2.05119 2.05684 2.20449 2.25643 2.28749 2.29717 2.31857 2.34149 2.38406 2.39231 2.43812 2.52967 2.56400 2.58837 2.59998 2.60795 2.68026 2.70057 2.70743 2.71887 2.73863 2.77124 2.77529 2.80650 2.83420 3.06387 3.07819 3.08610 3.09148 3.10300 3.11103 3.11788 3.13132 3.13843 3.14415 3.15853 3.16830 3.18149 3.20859 3.29141 3.30070 3.31679 3.31833 3.33302 3.36011 3.38002 3.68777 3.69187 3.70969 3.71422 3.72036 3.73800 3.75743 3.89938 3.90110 3.91063 3.92020 3.93458 3.94043 3.94925 4.99736 5.00327 5.01278 5.02039 5.03119 5.05150 5.06785 5.34630 5.37484 5.39841 5.42700 5.45413 5.45489 5.48883 5.64313 5.65094 5.66810 5.67535 5.69325 5.71291 5.73582 49.86961 49.87623 49.89768 49.90828 49.92966 49.93768 49.96957 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 -0.697943 0.347161 0.348854 0.405103 -0.732956 0.313843 -0.770831 0.411619 0.405615 0.352432 -0.790038 0.390660 -0.719443 0.312064 0.397998 -0.728166 0.414096 0.317688 -0.737545 0.347225 0.412563 -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 -0.001928 -0.013498 -0.006780 0.005726 -0.009381 0.003619 0.022243 0.00000 -2.48540997e+00 -7.87312997e-02 -5.91735625e-01 7.71197579e+01 8.84235743e-01 7.58993157e+01 3.21768415e-01 -7.44172521e-01 7.51849588e+01 -12.7731 -0.0009 -0.0009 -0.0005 7.9693 14.2699 32.2851 39.5246 45.5960 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 30.8719 38.3649 45.4913 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AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.6498,1.0659,.702;-.8086,1.0116,1.1961;-1.7412,.1701,.3224;1.2068,-.1409,-1.5187;-.9105,2.2076,-1.7107;-.2844,2.9248,-1.5534;-1.3562,-1.4822,-.4902;-.7159,-1.1163,-1.1499;-1.1854,1.9042,-.8151;-1.9566,-2.0583,-.9784;.4352,-.2256,-2.1195;.0085,.6564,-2.0834;2.5229,.1384,-.2962;3.0131,-.679,-.1441;1.9947,.2726,.5212;-.0566,-2.1229,1.8549;-.5584,-1.9932,1.0197;-.7291,-2.2735,2.5308;.8513,.458,1.8883;1.2004,.7509,2.7392;.5682,-.4787,2.0148; 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 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.6498,1.0659,.702;-.8086,1.0116,1.1961;-1.7412,.1701,.3224;1.2068,-.1409,-1.5187;-.9105,2.2076,-1.7107;-.2844,2.9248,-1.5534;-1.3562,-1.4822,-.4902;-.7159,-1.1163,-1.1499;-1.1854,1.9042,-.8151;-1.9566,-2.0583,-.9784;.4352,-.2256,-2.1195;.0085,.6564,-2.0834;2.5229,.1384,-.2962;3.0131,-.679,-.1441;1.9947,.2726,.5212;-.0566,-2.1229,1.8549;-.5584,-1.9932,1.0197;-.7291,-2.2735,2.5308;.8513,.458,1.8883;1.2004,.7509,2.7392;.5682,-.4787,2.0148; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 7H2O-solo/ CONF51 water 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 35 389.9084714376 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) -0.0182113931 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.977124 0.000000 0.977145 1.530087 0.000000 3.814196 3.572131 3.489564 0.000000 2.769766 3.144939 2.995866 3.167814 0.000000 3.226003 3.390461 3.637224 3.409303 0.964918 0.000000 2.828482 3.059844 1.881157 3.070180 3.911913 4.658433 0.000000 3.010612 3.168668 2.207693 2.187284 3.376479 4.084052 0.989513 0.000000 1.794517 2.232467 2.147074 3.224832 0.984733 1.548714 3.406196 3.074981 0.000000 3.560670 3.933279 2.589286 3.738380 4.452945 5.287563 0.964700 1.567199 4.040110 0.000000 3.738487 3.751132 3.294899 0.981562 2.810423 3.280764 2.728166 1.748846 2.977154 3.222065 0.000000 3.267497 3.398444 3.014306 1.546153 1.841108 2.347876 2.995716 2.130376 2.142606 3.528752 0.980464 0.000000 4.389622 3.753482 4.308904 1.817909 4.251004 4.150445 4.208567 3.576785 4.139926 5.035596 2.795635 3.128163 0.000000 5.050047 4.388528 4.851964 2.332749 5.116727 5.083991 4.455974 3.886937 4.974917 5.224568 3.279186 3.817336 0.965104 0.000000 3.734207 2.976548 3.742542 2.225488 4.143127 4.066014 3.915451 3.474034 3.815813 4.826415 3.106967 3.297956 0.982447 1.544419 0.000000 3.746451 3.290077 3.231776 4.111681 5.674188 6.094943 2.756669 3.236852 4.961930 3.412009 4.431441 4.820745 4.049057 3.937491 3.424185 0.000000 3.263434 3.020332 2.562243 3.604190 5.022526 5.557216 1.782540 2.345425 4.353045 2.439575 3.737107 4.119581 3.971107 3.979530 3.449679 0.982977 0.000000 3.917150 3.546809 3.445715 4.969335 6.172880 6.625840 3.185323 3.858428 5.371873 3.723952 5.212966 5.515431 4.938101 4.868376 4.235569 0.965245 1.546382 0.000000 2.834186 1.881732 3.042388 3.477448 4.372421 4.384120 3.780910 3.763741 3.680793 4.736502 4.086925 4.065066 2.769195 3.177486 1.791806 2.736199 2.958093 3.220554 0.000000 3.517535 2.546571 3.851112 4.350247 5.136075 5.035552 4.685328 4.720596 4.433412 5.628396 5.014545 4.968645 3.367137 3.693700 2.403960 3.258997 3.685140 3.593573 0.965196 0.000000 3.004756 2.187840 2.935663 3.606538 4.825135 5.004282 3.314385 3.474280 4.094070 4.222371 4.144110 4.289177 3.089070 3.267735 2.197738 1.766144 2.133750 2.273873 0.986753 1.560959 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:.4081,-1.4914,-1.381;-.1492,-.7174,-1.5931;.165,-1.6919,-.456;.8877,1.3196,1.152;2.8415,-.3656,-.6859;3.0546,.3514,-1.2955;-.2914,-1.5075,1.3596;.3322,-.7604,1.5385;2.0123,-.7645,-1.0368;-.1675,-2.147,2.0712;1.4298,.6011,1.5437;2.0174,.3207,.8106;-.1063,2.5493,.2551;-.8097,2.8857,.8238;-.5627,1.9789,-.4018;-2.7126,-.5425,.4619;-1.9042,-.9403,.8549;-3.2108,-1.2879,.1044;-1.3059,.7632,-1.4883;-1.8403,1.0777,-2.2279;-1.931,.3225,-.8648; 1.2879848 0.9742717 0.8756220 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 2.76D-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 -535.360855806410 -535.360855806 1 5.335130629749e+02 -2.045652524595e+03 5.868797365046e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT42.400S Mon Apr 24 17:52:35 2023 -19.13040 -19.12810 -19.12541 -19.12309 -19.12144 -19.11638 -19.11228 -1.02831 -1.01844 -1.01473 -1.01101 -1.00540 -0.99825 -0.99127 -0.54508 -0.54038 -0.53167 -0.53011 -0.52868 -0.51931 -0.51826 -0.43699 -0.42311 -0.40788 -0.39823 -0.39533 -0.39339 -0.37302 -0.33032 -0.32853 -0.32352 -0.32307 -0.32126 -0.31561 -0.31459 0.00717 0.04582 0.04999 0.05976 0.08076 0.09560 0.10609 0.11263 0.11770 0.13898 0.14210 0.15056 0.15178 0.15597 0.16663 0.16888 0.17847 0.19167 0.19353 0.20281 0.20862 0.21669 0.22408 0.23201 0.24465 0.24980 0.25569 0.26339 0.26600 0.27116 0.27834 0.27992 0.28443 0.28927 0.32178 0.36104 0.37425 0.40067 0.40546 0.44557 0.45554 0.48649 0.50276 0.51132 0.53686 0.53905 0.55293 0.55723 0.57195 0.57745 0.58985 0.60894 0.63105 0.64216 0.65244 0.66541 0.92296 0.94910 0.95737 0.97241 0.98541 0.99656 1.00396 1.02184 1.02746 1.03570 1.03739 1.04900 1.05736 1.07618 1.07896 1.08421 1.09017 1.10117 1.10760 1.11582 1.13100 1.20601 1.23006 1.25068 1.26157 1.27848 1.28324 1.29501 1.31042 1.31868 1.33959 1.37162 1.38096 1.39878 1.41198 1.42721 1.44233 1.44872 1.47772 1.49224 1.51548 1.53744 1.58726 1.59386 1.61004 1.62376 1.65039 1.67687 1.67847 1.69757 1.71122 1.72185 1.77458 1.78780 1.83934 1.85040 2.01436 2.03030 2.03822 2.05119 2.05684 2.20449 2.25643 2.28749 2.29717 2.31857 2.34149 2.38406 2.39231 2.43812 2.52967 2.56400 2.58837 2.59998 2.60795 2.68026 2.70057 2.70743 2.71887 2.73863 2.77124 2.77529 2.80650 2.83420 3.06387 3.07819 3.08610 3.09148 3.10300 3.11103 3.11788 3.13132 3.13843 3.14415 3.15853 3.16830 3.18149 3.20859 3.29141 3.30070 3.31679 3.31833 3.33302 3.36011 3.38002 3.68777 3.69187 3.70969 3.71422 3.72036 3.73800 3.75743 3.89938 3.90110 3.91063 3.92020 3.93457 3.94043 3.94925 4.99736 5.00327 5.01278 5.02039 5.03119 5.05150 5.06785 5.34630 5.37484 5.39841 5.42700 5.45413 5.45489 5.48883 5.64313 5.65094 5.66810 5.67535 5.69325 5.71291 5.73582 49.86961 49.87623 49.89768 49.90828 49.92966 49.93768 49.96957 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 -0.697943 0.347161 0.348854 0.405103 -0.732956 0.313843 -0.770831 0.411619 0.405616 0.352432 -0.790038 0.390660 -0.719443 0.312064 0.397998 -0.728166 0.414097 0.317688 -0.737545 0.347225 0.412563 -0.00000 -6.3173 -0.2001 -1.5040 6.4969 -49.1731 -46.8080 -44.8032 3.1546 1.1500 -11.3715 -2.2450 0.1201 2.1249 3.1546 1.1500 -11.3715 -43.4076 -12.9562 -11.7078 -30.8345 6.1242 -35.6641 -16.1519 4.4128 26.8301 -9.0319 -885.3944 -570.0051 -394.5862 102.3133 27.5508 -23.0420 -29.0034 3.4094 -76.3094 -196.7408 -195.9972 -136.3849 -33.9059 -3.9775 -16.4028 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF51 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3608558 RMSD=7.447e-10 Dipole=0.3058759,-1.0846613,2.2942455 Quadrupole=-1.9141935,2.070036,-0.1558426,7.9262722,3.3158414,1.5957778 PG=C01 [X(H14O7)] 0 -1.6498395496 1.0658775674 0.702041033 0 -0.8085977147 1.0115922434 1.1961428116 0 -1.7412044214 0.1701256938 0.3224457829 0 1.2067868849 -0.1408709211 -1.5186640123 0 -0.9104674588 2.2076176775 -1.7107088029 0 -0.2844131285 2.9248199419 -1.553405761 0 -1.3562436252 -1.4821943294 -0.4902020681 0 -0.7159252495 -1.1162787634 -1.1499253414 0 -1.1853770998 1.9041594127 -0.8151432083 0 -1.9566071376 -2.0582948133 -0.9783799457 0 0.435217802 -0.2255947961 -2.1194689869 0 0.0084529004 0.6563816754 -2.0834417605 0 2.5229465909 0.1383821002 -0.2961522449 0 3.0130515199 -0.6789847749 -0.1440513423 0 1.9946505736 0.2725976118 0.521215985 0 -0.0566273666 -2.1229139524 1.8549413315 0 -0.5583963919 -1.993182604 1.0196924264 0 -0.7290638257 -2.2735431165 2.5308398082 0 0.8513309262 0.4580320563 1.8883306459 0 1.2004080628 0.7509401125 2.739185662 0 0.5681595258 -0.4787232417 2.0147661121 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 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.6498,1.0659,.702;-.8086,1.0116,1.1961;-1.7412,.1701,.3224;1.2068,-.1409,-1.5187;-.9105,2.2076,-1.7107;-.2844,2.9248,-1.5534;-1.3562,-1.4822,-.4902;-.7159,-1.1163,-1.1499;-1.1854,1.9042,-.8151;-1.9566,-2.0583,-.9784;.4352,-.2256,-2.1195;.0085,.6564,-2.0834;2.5229,.1384,-.2962;3.0131,-.679,-.1441;1.9947,.2726,.5212;-.0566,-2.1229,1.8549;-.5584,-1.9932,1.0197;-.7291,-2.2735,2.5308;.8513,.458,1.8883;1.2004,.7509,2.7392;.5682,-.4787,2.0148; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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/ CONF51 water 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 35 389.9084714376 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) -0.0182113931 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.977124 0.000000 0.977145 1.530087 0.000000 3.814196 3.572131 3.489564 0.000000 2.769766 3.144939 2.995866 3.167814 0.000000 3.226003 3.390461 3.637224 3.409303 0.964918 0.000000 2.828482 3.059844 1.881157 3.070180 3.911913 4.658433 0.000000 3.010612 3.168668 2.207693 2.187284 3.376479 4.084052 0.989513 0.000000 1.794517 2.232467 2.147074 3.224832 0.984733 1.548714 3.406196 3.074981 0.000000 3.560670 3.933279 2.589286 3.738380 4.452945 5.287563 0.964700 1.567199 4.040110 0.000000 3.738487 3.751132 3.294899 0.981562 2.810423 3.280764 2.728166 1.748846 2.977154 3.222065 0.000000 3.267497 3.398444 3.014306 1.546153 1.841108 2.347876 2.995716 2.130376 2.142606 3.528752 0.980464 0.000000 4.389622 3.753482 4.308904 1.817909 4.251004 4.150445 4.208567 3.576785 4.139926 5.035596 2.795635 3.128163 0.000000 5.050047 4.388528 4.851964 2.332749 5.116727 5.083991 4.455974 3.886937 4.974917 5.224568 3.279186 3.817336 0.965104 0.000000 3.734207 2.976548 3.742542 2.225488 4.143127 4.066014 3.915451 3.474034 3.815813 4.826415 3.106967 3.297956 0.982447 1.544419 0.000000 3.746451 3.290077 3.231776 4.111681 5.674188 6.094943 2.756669 3.236852 4.961930 3.412009 4.431441 4.820745 4.049057 3.937491 3.424185 0.000000 3.263434 3.020332 2.562243 3.604190 5.022526 5.557216 1.782540 2.345425 4.353045 2.439575 3.737107 4.119581 3.971107 3.979530 3.449679 0.982977 0.000000 3.917150 3.546809 3.445715 4.969335 6.172880 6.625840 3.185323 3.858428 5.371873 3.723952 5.212966 5.515431 4.938101 4.868376 4.235569 0.965245 1.546382 0.000000 2.834186 1.881732 3.042388 3.477448 4.372421 4.384120 3.780910 3.763741 3.680793 4.736502 4.086925 4.065066 2.769195 3.177486 1.791806 2.736199 2.958093 3.220554 0.000000 3.517535 2.546571 3.851112 4.350247 5.136075 5.035552 4.685328 4.720596 4.433412 5.628396 5.014545 4.968645 3.367137 3.693700 2.403960 3.258997 3.685140 3.593573 0.965196 0.000000 3.004756 2.187840 2.935663 3.606538 4.825135 5.004282 3.314385 3.474280 4.094070 4.222371 4.144110 4.289177 3.089070 3.267735 2.197738 1.766144 2.133750 2.273873 0.986753 1.560959 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:.4081,-1.4914,-1.381;-.1492,-.7174,-1.5931;.165,-1.6919,-.456;.8877,1.3196,1.152;2.8415,-.3656,-.6859;3.0546,.3514,-1.2955;-.2914,-1.5075,1.3596;.3322,-.7604,1.5385;2.0123,-.7645,-1.0368;-.1675,-2.147,2.0712;1.4298,.6011,1.5437;2.0174,.3207,.8106;-.1063,2.5493,.2551;-.8097,2.8857,.8238;-.5627,1.9789,-.4018;-2.7126,-.5425,.4619;-1.9042,-.9403,.8549;-3.2108,-1.2879,.1044;-1.3059,.7632,-1.4883;-1.8403,1.0777,-2.2279;-1.931,.3225,-.8648; 1.2879848 0.9742717 0.8756220 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 2.76D-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 -535.360855806410 -535.360855806 1 5.335130629749e+02 -2.045652524595e+03 5.868797365046e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.8683 157.57 0.0096 0.000 33 36 -0.10973 34 36 -0.27452 35 36 0.62053 -535.071701764 2 Singlet-A 7.8862 157.22 0.0872 0.000 34 36 0.62906 35 36 0.28443 3 Singlet-A 7.9861 155.25 0.0125 0.000 31 36 0.16820 32 36 0.33517 33 36 0.55733 4 Singlet-A 8.0439 154.13 0.0602 0.000 31 36 0.53190 32 36 0.26875 33 36 -0.29034 33 37 -0.10732 5 Singlet-A 8.0647 153.74 0.0672 0.000 31 36 -0.38414 32 36 0.52611 33 36 -0.18886 6 Singlet-A 8.1632 151.88 0.0605 0.000 30 36 0.67402 7 Singlet-A 8.2540 150.21 0.2181 0.000 29 36 0.67807 8 Singlet-A 8.9000 139.31 0.0268 0.000 32 37 -0.10305 33 36 -0.14871 33 37 0.27787 34 37 -0.30484 35 36 -0.10998 35 37 0.47203 9 Singlet-A 9.0283 137.33 0.0269 0.000 34 37 0.54088 35 37 0.39460 35 38 -0.10871 10 Singlet-A 9.0730 136.65 0.0104 0.000 32 36 0.10767 32 39 -0.10399 33 37 0.18002 33 38 -0.16107 33 39 -0.10370 34 37 0.19946 34 38 0.15527 35 38 0.53324 11 Singlet-A 9.1197 135.95 0.0207 0.000 31 36 0.10194 31 37 0.22057 32 38 0.16766 33 37 0.39658 34 37 0.13239 34 38 -0.37180 35 37 -0.19329 12 Singlet-A 9.1325 135.76 0.0100 0.000 30 38 -0.13767 31 37 -0.22513 31 38 -0.19257 32 37 -0.28366 33 37 0.30799 34 37 0.11906 34 38 0.23815 35 37 -0.20551 35 38 -0.17239 13 Singlet-A 9.1613 135.33 0.0109 0.000 29 36 -0.11494 29 38 -0.16355 31 37 0.29579 31 38 0.14926 31 39 0.12552 31 40 -0.11779 32 37 0.24668 32 38 -0.12504 33 37 0.16183 34 38 0.31755 35 38 -0.22288 35 39 0.10810 14 Singlet-A 9.1833 135.01 0.0212 0.000 28 36 0.10016 31 37 0.22577 31 38 -0.15480 32 38 0.33694 32 39 0.15140 33 38 0.19712 33 39 0.10335 34 38 0.30690 34 39 -0.12091 35 38 0.20984 35 39 -0.13272 15 Singlet-A 9.2442 134.12 0.0120 0.000 28 36 -0.14256 29 37 -0.18515 29 38 0.13381 30 36 0.11085 30 37 0.21176 31 37 -0.14771 31 38 0.43327 32 37 -0.10293 32 38 0.11605 33 38 0.20960 33 39 -0.12633 34 39 -0.11148 16 Singlet-A 9.2892 133.47 0.0271 0.000 29 37 0.11278 29 38 0.19054 30 37 -0.22184 30 38 0.31567 30 39 -0.13787 31 37 -0.23871 32 37 0.27412 33 37 0.13713 34 38 0.19044 35 38 -0.10864 35 39 -0.12919 17 Singlet-A 9.3033 133.27 0.0177 0.000 29 38 -0.10907 30 37 0.14113 30 38 -0.23221 30 39 0.11708 31 37 -0.25092 31 38 -0.12801 32 37 0.43392 34 38 -0.10648 34 39 -0.13957 35 38 0.13414 35 39 -0.17967 18 Singlet-A 9.3515 132.58 0.0346 0.000 28 36 0.35390 29 38 0.14020 30 37 0.29420 30 38 0.12571 31 38 -0.10016 32 37 0.12755 32 38 0.10640 33 37 0.10549 35 39 0.38251 19 Singlet-A 9.3638 132.41 0.0009 0.000 29 38 -0.16024 30 37 -0.26514 30 38 -0.16631 31 37 -0.11503 32 38 0.15761 32 39 0.11654 33 38 0.28121 34 39 0.27878 35 38 0.10189 35 39 0.33588 20 Singlet-A 9.4012 131.88 0.0092 0.000 29 37 0.12916 29 38 0.20879 31 37 0.10656 31 38 -0.14403 32 38 -0.29399 33 38 0.37629 34 39 -0.28369 35 39 0.17071 PT1645S Mon Apr 24 17:56:01 2023 -19.13040 -19.12810 -19.12541 -19.12309 -19.12144 -19.11638 -19.11228 -1.02831 -1.01844 -1.01473 -1.01101 -1.00540 -0.99825 -0.99127 -0.54508 -0.54038 -0.53167 -0.53011 -0.52868 -0.51931 -0.51826 -0.43699 -0.42311 -0.40788 -0.39823 -0.39533 -0.39339 -0.37302 -0.33032 -0.32853 -0.32352 -0.32307 -0.32126 -0.31561 -0.31459 0.00717 0.04582 0.04999 0.05976 0.08076 0.09560 0.10609 0.11263 0.11770 0.13898 0.14210 0.15056 0.15178 0.15597 0.16663 0.16888 0.17847 0.19167 0.19353 0.20281 0.20862 0.21669 0.22408 0.23201 0.24465 0.24980 0.25569 0.26339 0.26600 0.27116 0.27834 0.27992 0.28443 0.28927 0.32178 0.36104 0.37425 0.40067 0.40546 0.44557 0.45554 0.48649 0.50276 0.51132 0.53686 0.53905 0.55293 0.55723 0.57195 0.57745 0.58985 0.60894 0.63105 0.64216 0.65244 0.66541 0.92296 0.94910 0.95737 0.97241 0.98541 0.99656 1.00396 1.02184 1.02746 1.03570 1.03739 1.04900 1.05736 1.07618 1.07896 1.08421 1.09017 1.10117 1.10760 1.11582 1.13100 1.20601 1.23006 1.25068 1.26157 1.27848 1.28324 1.29501 1.31042 1.31868 1.33959 1.37162 1.38096 1.39878 1.41198 1.42721 1.44233 1.44872 1.47772 1.49224 1.51548 1.53744 1.58726 1.59386 1.61004 1.62376 1.65039 1.67687 1.67847 1.69757 1.71122 1.72185 1.77458 1.78780 1.83934 1.85040 2.01436 2.03030 2.03822 2.05119 2.05684 2.20449 2.25643 2.28749 2.29717 2.31857 2.34149 2.38406 2.39231 2.43812 2.52967 2.56400 2.58837 2.59998 2.60795 2.68026 2.70057 2.70743 2.71887 2.73863 2.77124 2.77529 2.80650 2.83420 3.06387 3.07819 3.08610 3.09148 3.10300 3.11103 3.11788 3.13132 3.13843 3.14415 3.15853 3.16830 3.18149 3.20859 3.29141 3.30070 3.31679 3.31833 3.33302 3.36011 3.38002 3.68777 3.69187 3.70969 3.71422 3.72036 3.73800 3.75743 3.89938 3.90110 3.91063 3.92020 3.93457 3.94043 3.94925 4.99736 5.00327 5.01278 5.02039 5.03119 5.05150 5.06785 5.34630 5.37484 5.39841 5.42700 5.45413 5.45489 5.48883 5.64313 5.65094 5.66810 5.67535 5.69325 5.71291 5.73582 49.86961 49.87623 49.89768 49.90828 49.92966 49.93768 49.96957 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 -0.697943 0.347161 0.348854 0.405103 -0.732956 0.313843 -0.770831 0.411619 0.405616 0.352432 -0.790038 0.390660 -0.719443 0.312064 0.397998 -0.728166 0.414097 0.317688 -0.737545 0.347225 0.412563 -0.00000 -6.3173 -0.2001 -1.5040 6.4969 -49.1731 -46.8080 -44.8032 3.1546 1.1500 -11.3715 -2.2450 0.1201 2.1249 3.1546 1.1500 -11.3715 -43.4076 -12.9562 -11.7078 -30.8345 6.1242 -35.6641 -16.1519 4.4128 26.8301 -9.0319 -885.3944 -570.0051 -394.5862 102.3133 27.5508 -23.0420 -29.0034 3.4094 -76.3094 -196.7408 -195.9972 -136.3849 -33.9059 -3.9775 -16.4028 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF51 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3608558 RMSD=7.447e-10 PG=C01 [X(H14O7)] 0 -1.6498395496 1.0658775674 0.702041033 0 -0.8085977147 1.0115922434 1.1961428116 0 -1.7412044214 0.1701256938 0.3224457829 0 1.2067868849 -0.1408709211 -1.5186640123 0 -0.9104674588 2.2076176775 -1.7107088029 0 -0.2844131285 2.9248199419 -1.553405761 0 -1.3562436252 -1.4821943294 -0.4902020681 0 -0.7159252495 -1.1162787634 -1.1499253414 0 -1.1853770998 1.9041594127 -0.8151432083 0 -1.9566071376 -2.0582948133 -0.9783799457 0 0.435217802 -0.2255947961 -2.1194689869 0 0.0084529004 0.6563816754 -2.0834417605 0 2.5229465909 0.1383821002 -0.2961522449 0 3.0130515199 -0.6789847749 -0.1440513423 0 1.9946505736 0.2725976118 0.521215985 0 -0.0566273666 -2.1229139524 1.8549413315 0 -0.5583963919 -1.993182604 1.0196924264 0 -0.7290638257 -2.2735431165 2.5308398082 0 0.8513309262 0.4580320563 1.8883306459 0 1.2004080628 0.7509401125 2.739185662 0 0.5681595258 -0.4787232417 2.0147661121 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 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.6498,1.0659,.702;-.8086,1.0116,1.1961;-1.7412,.1701,.3224;1.2068,-.1409,-1.5187;-.9105,2.2076,-1.7107;-.2844,2.9248,-1.5534;-1.3562,-1.4822,-.4902;-.7159,-1.1163,-1.1499;-1.1854,1.9042,-.8151;-1.9566,-2.0583,-.9784;.4352,-.2256,-2.1195;.0085,.6564,-2.0834;2.5229,.1384,-.2962;3.0131,-.679,-.1441;1.9947,.2726,.5212;-.0566,-2.1229,1.8549;-.5584,-1.9932,1.0197;-.7291,-2.2735,2.5308;.8513,.458,1.8883;1.2004,.7509,2.7392;.5682,-.4787,2.0148; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 7H2O-solo/ CONF51 water 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 35 389.9084714376 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) -0.0182113931 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.977124 0.000000 0.977145 1.530087 0.000000 3.814196 3.572131 3.489564 0.000000 2.769766 3.144939 2.995866 3.167814 0.000000 3.226003 3.390461 3.637224 3.409303 0.964918 0.000000 2.828482 3.059844 1.881157 3.070180 3.911913 4.658433 0.000000 3.010612 3.168668 2.207693 2.187284 3.376479 4.084052 0.989513 0.000000 1.794517 2.232467 2.147074 3.224832 0.984733 1.548714 3.406196 3.074981 0.000000 3.560670 3.933279 2.589286 3.738380 4.452945 5.287563 0.964700 1.567199 4.040110 0.000000 3.738487 3.751132 3.294899 0.981562 2.810423 3.280764 2.728166 1.748846 2.977154 3.222065 0.000000 3.267497 3.398444 3.014306 1.546153 1.841108 2.347876 2.995716 2.130376 2.142606 3.528752 0.980464 0.000000 4.389622 3.753482 4.308904 1.817909 4.251004 4.150445 4.208567 3.576785 4.139926 5.035596 2.795635 3.128163 0.000000 5.050047 4.388528 4.851964 2.332749 5.116727 5.083991 4.455974 3.886937 4.974917 5.224568 3.279186 3.817336 0.965104 0.000000 3.734207 2.976548 3.742542 2.225488 4.143127 4.066014 3.915451 3.474034 3.815813 4.826415 3.106967 3.297956 0.982447 1.544419 0.000000 3.746451 3.290077 3.231776 4.111681 5.674188 6.094943 2.756669 3.236852 4.961930 3.412009 4.431441 4.820745 4.049057 3.937491 3.424185 0.000000 3.263434 3.020332 2.562243 3.604190 5.022526 5.557216 1.782540 2.345425 4.353045 2.439575 3.737107 4.119581 3.971107 3.979530 3.449679 0.982977 0.000000 3.917150 3.546809 3.445715 4.969335 6.172880 6.625840 3.185323 3.858428 5.371873 3.723952 5.212966 5.515431 4.938101 4.868376 4.235569 0.965245 1.546382 0.000000 2.834186 1.881732 3.042388 3.477448 4.372421 4.384120 3.780910 3.763741 3.680793 4.736502 4.086925 4.065066 2.769195 3.177486 1.791806 2.736199 2.958093 3.220554 0.000000 3.517535 2.546571 3.851112 4.350247 5.136075 5.035552 4.685328 4.720596 4.433412 5.628396 5.014545 4.968645 3.367137 3.693700 2.403960 3.258997 3.685140 3.593573 0.965196 0.000000 3.004756 2.187840 2.935663 3.606538 4.825135 5.004282 3.314385 3.474280 4.094070 4.222371 4.144110 4.289177 3.089070 3.267735 2.197738 1.766144 2.133750 2.273873 0.986753 1.560959 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:.4081,-1.4914,-1.381;-.1492,-.7174,-1.5931;.165,-1.6919,-.456;.8877,1.3196,1.152;2.8415,-.3656,-.6859;3.0546,.3514,-1.2955;-.2914,-1.5075,1.3596;.3322,-.7604,1.5385;2.0123,-.7645,-1.0368;-.1675,-2.147,2.0712;1.4298,.6011,1.5437;2.0174,.3207,.8106;-.1063,2.5493,.2551;-.8097,2.8857,.8238;-.5627,1.9789,-.4018;-2.7126,-.5425,.4619;-1.9042,-.9403,.8549;-3.2108,-1.2879,.1044;-1.3059,.7632,-1.4883;-1.8403,1.0777,-2.2279;-1.931,.3225,-.8648; 1.2879848 0.9742717 0.8756220 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 399 RedAO= T EigKep= 1.65D-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 -535.366369352133 -535.379859919699 -0.013490567566 -535.379922191904 -0.000062272204 -535.379933931406 -0.000011739502 -535.379940391462 -0.000006460056 -535.379940439076 -0.000000047613 -535.379940448863 -0.000000009788 -535.379940449142 -0.000000000278 -535.379940449 8 5.334658811163e+02 -2.045793547041e+03 5.870488561672e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324223832 LenY= 11324028910 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT510.500S Mon Apr 24 17:57:06 2023 -19.13002 -19.12775 -19.12523 -19.12292 -19.12117 -19.11633 -19.11206 -1.02732 -1.01746 -1.01363 -1.00993 -1.00430 -0.99717 -0.99014 -0.54396 -0.53929 -0.53051 -0.52892 -0.52759 -0.51821 -0.51715 -0.43706 -0.42323 -0.40804 -0.39837 -0.39556 -0.39361 -0.37328 -0.33057 -0.32876 -0.32378 -0.32325 -0.32146 -0.31582 -0.31484 0.00613 0.04449 0.04802 0.05798 0.07914 0.09428 0.10446 0.11175 0.11675 0.13810 0.14102 0.14904 0.15030 0.15467 0.16426 0.16720 0.17638 0.18864 0.19117 0.19887 0.20448 0.21443 0.22150 0.22793 0.24144 0.24594 0.25273 0.25694 0.26265 0.26920 0.27529 0.27722 0.28159 0.28797 0.31246 0.34640 0.35786 0.38910 0.39003 0.41878 0.44049 0.46407 0.47841 0.48651 0.49759 0.51051 0.51900 0.52461 0.53405 0.54347 0.55373 0.55634 0.56612 0.58236 0.59197 0.60623 0.62709 0.63618 0.64210 0.65654 0.66704 0.68026 0.69194 0.71274 0.72245 0.74203 0.75031 0.76004 0.77656 0.78665 0.80740 0.82382 0.83491 0.84156 0.85894 0.86096 0.86846 0.88373 0.89206 0.89464 0.90954 0.91925 0.92523 0.93567 0.94370 0.95190 0.96127 0.97273 0.98399 0.99197 1.00623 1.01452 1.02454 1.03283 1.04089 1.04452 1.05114 1.06154 1.07314 1.08932 1.09097 1.09639 1.10699 1.11279 1.12848 1.14690 1.15783 1.18134 1.19580 1.19998 1.21724 1.22637 1.23935 1.25440 1.27895 1.28141 1.30630 1.31303 1.33125 1.34925 1.35517 1.36405 1.37646 1.37755 1.41352 1.41489 1.43943 1.47067 1.47873 1.48718 1.51132 1.52158 1.53998 1.55486 1.56212 1.57162 1.59239 1.60447 1.62822 1.64253 1.65816 1.67821 1.71528 1.75082 1.79617 1.82647 1.84643 1.87959 1.89597 1.97517 2.01703 2.05789 2.07720 2.16015 2.18275 2.21685 2.22096 2.25025 2.28074 2.33049 2.33782 2.68766 2.69428 2.70674 2.73047 2.74132 2.75801 2.77656 2.80341 2.81754 2.82329 2.87390 2.90153 2.93882 2.99215 3.08212 3.10024 3.12164 3.13716 3.16215 3.17469 3.20197 3.21427 3.23236 3.25614 3.27814 3.28641 3.29974 3.31648 3.33110 3.36016 3.37089 3.38534 3.40082 3.40990 3.42810 3.44996 3.46235 3.46439 3.48258 3.49556 3.50061 3.50686 3.52468 3.53849 3.55070 3.56555 3.58769 3.61100 3.62665 3.78309 3.80317 3.84168 3.85420 3.87131 3.93195 3.97455 4.02535 4.03496 4.03935 4.05588 4.08942 4.11360 4.13145 4.14773 4.15194 4.16638 4.18462 4.21653 4.22304 4.25489 4.30454 4.32668 4.34096 4.35440 4.38294 4.39433 4.41676 4.63251 4.64088 4.64850 4.65075 4.65724 4.75260 4.76910 4.82865 4.84954 4.86223 4.88517 4.89053 4.89217 4.91731 5.01369 5.02075 5.02268 5.03741 5.04379 5.12025 5.13922 5.15118 5.16635 5.18938 5.20694 5.21942 5.23889 5.25626 5.26450 5.28452 5.29732 5.30409 5.31442 5.32992 5.33446 5.35926 5.36048 5.36722 5.37290 5.39104 5.39443 5.40280 5.41781 5.42786 5.45362 5.46169 5.48374 5.52484 5.55960 5.57362 5.58355 5.59197 5.59882 5.60019 5.60358 5.61567 5.63458 5.64907 5.68246 5.71112 5.72730 5.73963 5.75421 5.78386 5.78624 5.83608 5.85474 5.89507 5.91461 5.95397 6.93278 6.94230 6.95151 6.97333 6.98210 6.99136 7.00018 7.00703 7.03189 7.04697 7.07502 7.08580 7.09939 7.15233 14.35723 14.36359 14.36524 14.37759 14.38089 14.38518 14.38867 14.39432 14.39834 14.40011 14.41055 14.41432 14.43951 14.44225 14.45654 14.46214 14.47007 14.48208 14.48516 14.51755 14.52072 14.66782 14.66966 14.67158 14.68276 14.68651 14.69486 14.70791 15.05389 15.06057 15.06786 15.06935 15.07475 15.08173 15.09417 50.00662 50.00910 50.01427 50.03458 50.04187 50.06659 50.07653 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 -0.761556 0.377868 0.367480 0.448741 -0.772079 0.286110 -0.751804 0.462729 0.474242 0.307752 -0.863392 0.425933 -0.763352 0.289544 0.460087 -0.776883 0.471275 0.289961 -0.738098 0.298742 0.466699 -0.00000 -6.0655 -0.1930 -1.4223 6.2330 -48.5258 -46.3029 -44.3130 2.9615 1.2094 -11.0295 -2.1452 0.0776 2.0676 2.9615 1.2094 -11.0295 -41.6803 -12.7688 -11.2863 -29.4154 5.8687 -34.2287 -15.5860 4.3686 26.1583 -8.8377 -872.2966 -564.1824 -390.5826 98.0065 27.2803 -21.6606 -27.3711 5.1082 -74.1607 -196.6680 -195.5222 -134.8302 -32.8014 -4.3921 -16.4246 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF51 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3799404 RMSD=8.511e-09 Dipole=0.2939641,-1.0481142,2.1974018 Quadrupole=-1.8609247,1.9382089,-0.0772842,7.6505775,3.2795854,1.566633 PG=C01 [X(H14O7)] 0 -1.6498395496 1.0658775674 0.702041033 0 -0.8085977147 1.0115922434 1.1961428116 0 -1.7412044214 0.1701256938 0.3224457829 0 1.2067868849 -0.1408709211 -1.5186640123 0 -0.9104674588 2.2076176775 -1.7107088029 0 -0.2844131285 2.9248199419 -1.553405761 0 -1.3562436252 -1.4821943294 -0.4902020681 0 -0.7159252495 -1.1162787634 -1.1499253414 0 -1.1853770998 1.9041594127 -0.8151432083 0 -1.9566071376 -2.0582948133 -0.9783799457 0 0.435217802 -0.2255947961 -2.1194689869 0 0.0084529004 0.6563816754 -2.0834417605 0 2.5229465909 0.1383821002 -0.2961522449 0 3.0130515199 -0.6789847749 -0.1440513423 0 1.9946505736 0.2725976118 0.521215985 0 -0.0566273666 -2.1229139524 1.8549413315 0 -0.5583963919 -1.993182604 1.0196924264 0 -0.7290638257 -2.2735431165 2.5308398082 0 0.8513309262 0.4580320563 1.8883306459 0 1.2004080628 0.7509401125 2.739185662 0 0.5681595258 -0.4787232417 2.0147661121