Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 7H2O-solo/ CONF34 gas EM64L-G16RevC.01 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 21 21 35 35 238 (5D, 7F) 6-311+G(d,p) 57 57 C1[X(H14O7)] C1[X(H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 111.99579999999999 0 1 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.5639,2.1463,-1.1381;-.8458,2.229,-.4738;-2.3449,2.5058,-.7135;2.4091,1.1149,-1.4836;-1.0922,-.4021,1.6861;-1.4815,-.5563,.8129;-1.6361,-.5404,-1.1587;-2.3358,-.8928,-1.7098;-.5814,.4132,1.5679;-1.6459,.4385,-1.2729;2.2361,.7441,-.6167;1.8821,-.1764,-.7823;1.0934,-1.5724,-1.0221;.1763,-1.3208,-1.2071;1.0609,-1.9982,-.1393;.7547,-2.3893,1.5652;.3157,-3.2201,1.7511;.0935,-1.6885,1.756;.3769,1.9287,.7254;1.1354,1.4995,.2257;.7652,2.5948,1.2952; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071360/Gau-33543.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071360/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF34/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 7H2O-solo/ CONF34 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 2 4 5 5 5 7 7 11 11 12 13 13 15 16 16 19 19 2 3 10 19 11 6 9 18 8 10 12 20 13 14 15 16 17 18 20 21 0.9817 0.9589 1.7151 1.7387 0.9587 0.9683 0.9693 1.7509 0.9579 0.9855 1.0 1.5786 1.6212 0.9688 0.9806 1.7754 0.9578 0.9822 1.0045 0.9587 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 6 6 9 8 4 4 12 12 12 14 13 15 15 17 2 2 20 1 1 1 5 5 5 7 11 11 11 13 13 13 15 16 16 16 19 19 19 3 10 10 9 18 18 10 12 20 20 14 15 15 16 17 18 18 20 21 21 105.343 99.9043 111.6608 103.6473 101.0255 105.4228 106.95 105.6743 115.0468 106.3792 105.3783 104.8879 104.6721 164.9327 117.1564 98.3636 105.8217 105.1749 125.0828 106.6592 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 1 1 11 5 11 1 1 11 5 11 2 10 12 18 20 2 10 12 18 20 19 7 13 16 19 19 7 13 16 19 6 4 1 4 7 6 4 1 4 7 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 166.031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.2385 171.8387 170.4599 175.1092 174.8123 168.4912 181.9487 189.5869 179.9838 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 2 3 3 3 10 10 6 6 9 9 4 4 20 20 4 4 12 12 12 14 13 13 1 1 1 1 1 1 5 5 5 5 11 11 11 11 11 11 11 11 13 13 15 15 7 7 19 19 19 19 16 16 16 16 13 13 13 13 19 19 19 19 15 15 16 16 8 8 20 21 20 21 15 17 15 17 14 15 14 15 2 21 2 21 16 16 17 18 175.6348 66.5679 176.7433 -57.1368 63.7263 -170.1538 39.9713 -78.7408 -66.0517 175.2363 -80.0284 170.8745 40.6969 -68.4002 41.6329 -93.6021 -73.864 150.901 62.3664 -48.3204 122.9589 10.3069 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 364 245 391.8863744782 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= 2.72D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 30 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00093 0.00231 0.00268 0.00322 0.00559 0.00713 0.00940 0.01003 0.01434 0.01620 0.01672 0.02044 0.02217 0.02567 0.02879 0.03591 0.04111 0.04780 0.05184 0.05347 0.05580 0.06569 0.06824 0.07043 0.07539 0.08489 0.08648 0.09052 0.09800 0.10662 0.11624 0.12616 0.14228 0.15497 0.15954 0.16825 0.18500 0.25395 0.26774 0.33562 0.45380 0.48014 0.48940 0.50944 0.51498 0.51904 0.52952 0.53934 0.54786 0.55023 0.55813 0.55863 0.56035 0.56621 1.66861 4.29567 7.63348 -1.03074509e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 1.85503 1.81665 3.31153 3.37012 1.81626 1.83651 1.83904 3.34832 1.81701 1.86196 1.88387 3.09680 3.14995 1.83742 1.84988 3.44390 1.81519 1.85946 1.88815 1.81748 1.85757 1.82668 2.12854 1.81423 1.80047 1.91104 1.86932 1.85943 2.13561 1.87802 1.88025 1.87157 1.83034 2.80783 2.28994 1.71736 1.86671 1.81678 2.22341 1.86565 2.90593 3.00036 3.01481 2.91317 2.99545 2.97087 2.91307 3.21352 3.31245 3.11287 2.96107 0.91780 -2.83606 -0.63713 1.20841 -2.87584 0.68999 -1.66622 -1.18920 2.73777 -1.60940 2.73635 0.68054 -1.25689 0.88363 -1.53287 -1.23677 2.62991 0.99238 -1.00336 2.44968 0.33082 -0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00003 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00003 -0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00005 -0.00001 0.00009 0.00002 0.00004 -0.00003 -0.00002 0.00002 -0.00001 -0.00003 0.00003 -0.00001 -0.00001 -0.00005 -0.00001 0.00007 0.00002 0.00007 -0.00000 -0.00004 -0.00008 0.00005 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00003 0.00001 0.00002 -0.00001 -0.00000 0.00006 0.00003 0.00002 0.00005 -0.00004 0.00000 -0.00036 0.00072 -0.00004 0.00002 0.00001 -0.00049 -0.00001 0.00003 -0.00002 0.00024 -0.00006 0.00000 -0.00005 0.00051 -0.00002 0.00003 -0.00006 -0.00003 -0.00005 0.00008 -0.00020 -0.00000 -0.00019 -0.00029 0.00009 0.00020 0.00018 0.00011 0.00016 0.00008 -0.00004 -0.00002 0.00046 0.00007 0.00006 -0.00023 -0.00042 0.00021 -0.00015 0.00019 -0.00006 0.00003 -0.00032 -0.00006 -0.00022 0.00005 -0.00006 0.00031 -0.00018 -0.00003 -0.00009 -0.00039 0.00016 -0.00014 -0.00017 -0.00081 -0.00002 -0.00066 0.00035 0.00032 0.00075 0.00072 -0.00009 0.00055 -0.00048 0.00015 0.00111 0.00092 -0.00062 -0.00112 0.00001 0.00001 -0.00004 -0.00005 0.00001 0.00000 -0.00001 -0.00004 -0.00000 -0.00000 0.00003 -0.00019 -0.00017 -0.00001 0.00000 -0.00007 0.00000 -0.00000 0.00004 -0.00000 -0.00003 0.00007 -0.00018 0.00002 0.00004 -0.00010 0.00001 -0.00007 -0.00007 0.00008 -0.00010 0.00007 -0.00003 -0.00009 0.00026 0.00017 -0.00002 0.00011 -0.00008 -0.00003 -0.00028 -0.00007 -0.00007 -0.00004 0.00013 0.00012 0.00005 0.00018 0.00001 0.00007 0.00029 0.00037 -0.00049 -0.00037 -0.00018 -0.00006 0.00020 -0.00022 0.00019 -0.00023 -0.00001 0.00007 -0.00009 -0.00001 -0.00007 0.00000 -0.00002 0.00006 0.00013 0.00023 0.00024 -0.00010 -0.00003 0.00001 -0.00040 0.00067 -0.00004 0.00002 -0.00001 -0.00053 -0.00001 0.00002 0.00001 0.00006 -0.00023 -0.00000 -0.00005 0.00045 -0.00002 0.00003 -0.00002 -0.00003 -0.00008 0.00015 -0.00038 0.00002 -0.00015 -0.00039 0.00009 0.00013 0.00010 0.00019 0.00005 0.00015 -0.00007 -0.00011 0.00072 0.00024 0.00004 -0.00012 -0.00050 0.00018 -0.00043 0.00012 -0.00013 -0.00000 -0.00019 0.00006 -0.00017 0.00023 -0.00005 0.00038 0.00010 0.00034 -0.00058 -0.00076 -0.00001 -0.00019 0.00003 -0.00102 0.00018 -0.00088 0.00034 0.00039 0.00066 0.00071 -0.00016 0.00055 -0.00050 0.00021 0.00124 0.00115 -0.00038 -0.00122 1.85500 1.81666 3.31112 3.37080 1.81622 1.83653 1.83903 3.34779 1.81700 1.86199 1.88388 3.09686 3.14972 1.83741 1.84984 3.44435 1.81517 1.85949 1.88813 1.81745 1.85749 1.82684 2.12816 1.81425 1.80032 1.91065 1.86942 1.85956 2.13571 1.87821 1.88031 1.87172 1.83027 2.80772 2.29066 1.71760 1.86675 1.81666 2.22291 1.86583 2.90550 3.00049 3.01468 2.91316 2.99526 2.97093 2.91290 3.21375 3.31240 3.11325 2.96118 0.91814 -2.83664 -0.63789 1.20840 -2.87604 0.69003 -1.66724 -1.18902 2.73689 -1.60906 2.73674 0.68120 -1.25618 0.88347 -1.53232 -1.23727 2.63012 0.99363 -1.00220 2.44930 0.32960 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000028 0.001295 0.000469 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.469397e-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 1 1 1 2 4 5 5 5 7 7 11 11 12 13 13 15 16 16 19 19 2 3 10 19 11 6 9 18 8 10 12 20 13 14 15 16 17 18 20 21 0.9816 0.9613 1.7524 1.7834 0.9611 0.9718 0.9732 1.7719 0.9615 0.9853 0.9969 1.6388 1.6669 0.9723 0.9789 1.8224 0.9606 0.984 0.9992 0.9618 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 6 6 9 8 4 4 12 12 12 14 13 15 15 17 2 2 20 1 1 1 5 5 5 7 11 11 11 13 13 13 15 16 16 16 19 19 19 3 10 10 9 18 18 10 12 20 20 14 15 15 16 17 18 18 20 21 21 106.4306 104.6612 121.9561 103.9475 103.1596 109.4944 107.1043 106.5375 122.3614 107.6025 107.7304 107.2332 104.871 160.8771 131.2036 98.3975 106.9545 104.0938 127.392 106.8937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A21 A22 A23 A24 A25 A26 A27 A28 A29 1 1 11 5 11 1 1 11 5 2 10 12 18 20 2 10 12 18 19 7 13 16 19 19 7 13 16 6 4 1 4 7 6 4 1 4 -1 -1 -1 -1 -1 -2 -2 -2 -2 166.4978 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 171.9082 172.7359 166.9122 171.6264 170.2182 166.9064 184.1209 189.7892 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 2 3 3 3 10 10 6 6 9 9 4 4 20 20 4 4 12 12 12 14 13 1 1 1 1 1 1 5 5 5 5 11 11 11 11 11 11 11 11 13 13 15 7 7 19 19 19 19 16 16 16 16 13 13 13 13 19 19 19 19 15 15 16 8 8 20 21 20 21 15 17 15 17 14 15 14 15 2 21 2 21 16 16 17 169.657 52.5862 -162.4943 -36.505 69.237 -164.7737 39.5338 -95.4673 -68.136 156.8629 -92.2121 156.7813 38.9919 -72.0147 50.6282 -87.8273 -70.8619 150.6826 56.8593 -57.4881 140.3564 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0181828394 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:-1.5639,2.1464,-1.1381;-.8458,2.229,-.4738;-2.3449,2.5058,-.7135;2.4092,1.1149,-1.4836;-1.0922,-.4021,1.686;-1.4815,-.5563,.8129;-1.6361,-.5404,-1.1587;-2.3358,-.8928,-1.7098;-.5814,.4132,1.5679;-1.6459,.4385,-1.2729;2.2361,.7441,-.6167;1.8821,-.1764,-.7823;1.0934,-1.5724,-1.0221;.1763,-1.3208,-1.2072;1.0609,-1.9982,-.1393;.7547,-2.3893,1.5652;.3157,-3.2201,1.7511;.0935,-1.6885,1.756;.3769,1.9287,.7253;1.1354,1.4995,.2257;.7652,2.5948,1.2952; 0.000000 0.981738 0.000000 0.958853 1.543166 0.000000 4.119269 3.585510 5.012842 0.000000 3.833106 3.412927 3.972777 4.960634 0.000000 3.334293 3.133292 3.528734 4.817081 0.968333 0.000000 2.687764 2.960258 3.159041 4.382921 2.899545 1.977703 0.000000 3.187386 3.673404 3.541658 5.157240 3.649550 2.684638 0.957892 0.000000 3.360328 2.745119 3.562891 4.329894 0.969303 1.523198 3.075085 3.940481 0.000000 1.715147 2.117731 2.252818 4.116527 3.125435 2.316709 0.985529 1.561815 3.033835 0.000000 4.083900 3.423978 4.909031 0.958695 4.206435 4.189912 4.115585 4.977678 3.580553 3.948974 0.000000 4.170915 3.650003 5.006619 1.561144 3.871700 3.742011 3.556993 4.377739 3.455398 3.614666 1.000022 0.000000 4.572052 4.302524 5.343092 3.027490 3.671582 3.321105 2.921341 3.562939 3.668179 3.407422 2.614606 1.621206 0.000000 3.879989 3.766143 4.609020 3.315849 3.289963 2.722766 1.973939 2.597434 3.358868 2.533777 2.975806 2.097620 0.968834 0.000000 5.006414 4.649359 5.675817 3.649190 3.242748 3.073992 3.230816 3.902015 3.380318 3.814328 3.021483 2.099248 0.980617 1.543218 0.000000 5.766776 5.296010 6.225917 4.930751 2.715650 2.987690 4.068660 4.745125 3.104681 4.670539 4.095546 3.417406 2.734230 3.026887 1.775416 0.000000 6.378007 5.999315 6.777837 5.799852 3.150840 3.347527 4.411042 4.942110 3.746877 5.135904 5.000912 4.258590 3.318152 3.518206 2.371055 0.957839 0.000000 5.082238 4.604489 5.443979 4.870016 1.750943 2.156845 3.578453 4.306584 2.215412 4.089499 4.017241 3.453776 2.954843 2.987046 2.150361 0.982174 1.547614 0.000000 2.699346 1.738698 3.132358 3.109967 2.917853 3.104281 3.701105 4.609776 1.981194 3.210231 2.580870 2.994963 3.977980 3.786049 4.078734 4.415126 5.250344 3.771877 0.000000 3.092651 2.224089 3.742617 2.166185 3.272744 3.379231 3.709316 4.638857 2.434951 3.332774 1.578565 2.093375 3.315902 3.305639 3.517509 4.130630 5.027263 3.686600 1.004541 0.000000 3.398047 2.420414 3.703471 3.551723 3.547356 3.899913 4.649407 5.550666 2.578161 4.130163 3.040377 3.639043 4.779387 4.684061 4.820862 4.991390 5.849997 4.360059 0.958727 1.574944 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.8179,-.5133,-.3526;-2.4042,.0641,.3251;-3.2927,-1.1842,.1413;-.5169,2.8613,-.8872;.4726,-1.4369,1.3831;.18,-1.6994,.4982;-.5204,-1.4981,-1.3404;-.6569,-2.1706,-2.0088;-.0776,-.6652,1.5864;-1.4099,-1.1518,-1.0954;.0148,2.4254,-.2191;.6259,1.8112,-.7184;1.4601,.6452,-1.4752;.833,-.0837,-1.5939;2.0982,.3174,-.8066;2.8633,-.3922,.6297;3.476,-1.1145,.4869;2.0637,-.7952,1.0332;-1.2954,.8843,1.3838;-.7926,1.5233,.794;-1.5439,1.3735,2.17; 1.3630976 0.9631148 0.8578585 -19.14328 -19.14162 -19.14119 -19.12603 -19.11930 -19.11748 -19.11004 -1.04477 -1.03411 -1.02653 -1.01728 -1.01568 -1.00302 -0.99330 -0.56808 -0.55893 -0.54987 -0.53815 -0.53483 -0.52993 -0.52176 -0.45351 -0.43856 -0.41384 -0.40463 -0.39309 -0.38906 -0.36629 -0.34375 -0.34256 -0.33465 -0.32678 -0.31953 -0.31034 -0.30847 -0.00835 0.02581 0.03253 0.04491 0.05324 0.08881 0.10127 0.10576 0.11600 0.12356 0.12553 0.13928 0.14926 0.15223 0.16178 0.16680 0.17519 0.18750 0.19129 0.19904 0.20749 0.21775 0.22083 0.23082 0.24035 0.24527 0.24863 0.26086 0.26307 0.27192 0.28252 0.28520 0.30089 0.30724 0.31809 0.34087 0.34768 0.35314 0.38284 0.41961 0.43694 0.48140 0.48873 0.50370 0.51468 0.52698 0.53802 0.54701 0.56024 0.57005 0.58821 0.59302 0.61552 0.63392 0.64090 0.65834 0.89860 0.91813 0.94158 0.95959 0.97308 0.98782 0.99411 1.00699 1.01396 1.02313 1.02618 1.04657 1.05281 1.06369 1.07115 1.08144 1.08743 1.09637 1.10328 1.10725 1.12546 1.20855 1.21563 1.23541 1.24638 1.26049 1.26848 1.30297 1.32730 1.34568 1.35712 1.36143 1.37379 1.38384 1.40644 1.41654 1.44662 1.46502 1.47731 1.50208 1.51149 1.54562 1.58003 1.58557 1.61754 1.62459 1.63503 1.67160 1.68369 1.70212 1.71771 1.75511 1.77458 1.80500 1.81997 1.84205 1.99628 2.01615 2.02947 2.03717 2.04553 2.16330 2.20349 2.25705 2.29197 2.29915 2.32494 2.34650 2.39046 2.43344 2.48054 2.50894 2.54326 2.54983 2.55904 2.65276 2.66296 2.68411 2.69893 2.72433 2.75705 2.77758 2.80512 2.85123 3.05729 3.07658 3.08519 3.09829 3.10689 3.12219 3.12655 3.14022 3.14840 3.15492 3.18091 3.19625 3.19889 3.20734 3.29610 3.30397 3.30658 3.31542 3.32847 3.36519 3.38239 3.64436 3.66865 3.69258 3.71620 3.72463 3.74287 3.78079 3.88979 3.89594 3.90502 3.91531 3.92642 3.93896 3.94373 4.96933 4.97650 4.99528 5.00590 5.00928 5.02140 5.05641 5.35311 5.37542 5.38951 5.40694 5.42730 5.46828 5.49659 5.64251 5.66179 5.67274 5.68306 5.70121 5.70701 5.73365 49.85659 49.86927 49.89639 49.91021 49.92754 49.94003 49.96506 1-A. -3.2706 -1.8043 -0.1708 3.7391 -44.9439 -41.8563 -46.3380 -4.7329 -3.7649 6.4400 -0.5645 2.5231 -1.9586 -4.7329 -3.7649 6.4400 1.6081 -5.7054 4.7985 -17.4924 -31.3091 14.9545 -20.7383 4.3173 -20.1425 -2.2073 -809.3414 -511.0382 -367.8065 -24.5578 -55.5297 -24.5708 17.1637 -5.4491 62.2914 -181.6704 -226.7234 -122.9667 -0.5097 6.7964 -12.7899 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:-1.537,2.1445,-1.1269;-.8799,2.2532,-.4058;-2.2714,2.7278,-.9157;2.5664,1.1243,-1.4478;-1.0407,-.4373,1.6453;-1.4712,-.5708,.7843;-1.7136,-.5654,-1.1532;-2.4219,-.942,-1.6832;-.5577,.4009,1.5386;-1.7439,.4112,-1.2809;2.2317,.7665,-.6209;1.8495,-.1294,-.8335;1.0049,-1.5431,-1.0919;.0716,-1.3091,-1.2314;1.0153,-2.0448,-.2514;.785,-2.4626,1.5075;.5066,-3.2775,1.9331;.1141,-1.7784,1.7311;.3758,1.9468,.823;1.1382,1.5655,.3019;.7502,2.5773,1.4453; 0.000000 0.981641 0.000000 0.961330 1.556157 0.000000 4.240466 3.773185 5.124292 0.000000 3.820565 3.386919 4.253356 5.001679 0.000000 3.321066 3.120987 3.796144 4.915086 0.971837 0.000000 2.715705 3.032778 3.348471 4.610841 2.881086 1.952608 0.000000 3.258654 3.770774 3.752184 5.404439 3.638897 2.670278 0.961520 0.000000 3.332279 2.704722 3.791446 4.382035 0.973177 1.532144 3.084689 3.957098 0.000000 1.752386 2.214782 2.403799 4.372057 3.126793 2.302945 0.985307 1.566088 3.058858 0.000000 4.044502 3.455219 4.920520 0.961123 4.158526 4.180270 4.197871 5.069819 3.546594 4.045609 0.000000 4.089612 3.648166 5.015172 1.569403 3.820028 3.720161 3.603847 4.430241 3.420975 3.661245 0.996901 0.000000 4.478915 4.293570 5.385678 3.111221 3.591608 3.255320 2.889636 3.529041 3.624971 3.377987 2.657180 1.666883 0.000000 3.811242 3.778443 4.678186 3.491779 3.205069 2.643570 1.935448 2.560509 3.315547 2.501520 3.057245 2.170498 0.972318 0.000000 4.983047 4.699803 5.832769 3.725672 3.226257 3.070574 3.232435 3.883359 3.414657 3.834666 3.085359 2.168783 0.978917 1.546686 0.000000 5.792807 5.354511 6.492566 4.977247 2.730209 3.031931 4.113564 4.772515 3.162787 4.735888 4.129160 3.472376 2.765986 3.056285 1.822435 0.000000 6.552639 6.162831 7.203877 5.920213 3.247087 3.543688 4.670077 5.206540 3.849469 5.385179 5.084534 4.400915 3.522366 3.752007 2.559347 0.960559 0.000000 5.126663 4.669834 5.744690 4.954220 1.771854 2.206352 3.623621 4.334532 2.288539 4.161484 4.061058 3.508249 2.969513 2.999673 2.193916 0.983986 1.562738 0.000000 2.738598 1.783393 3.262028 3.260599 2.892451 3.122651 3.818568 4.738472 1.942543 3.358177 2.631042 3.037473 4.030072 3.861814 4.182812 4.480894 5.342473 3.843131 0.000000 3.087661 2.246474 3.802548 2.301171 3.250164 3.406706 3.845831 4.785656 2.400478 3.484849 1.638756 2.160421 3.409272 3.428069 3.654471 4.219413 5.149151 3.777905 0.999165 0.000000 3.469106 2.487701 3.837600 3.712069 3.512115 3.909209 4.764290 5.677602 2.540935 4.283050 3.121405 3.705069 4.845563 4.767504 4.930806 5.040395 5.880101 4.411131 0.961767 1.575384 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.7895,-.5753,-.3084;-2.4235,.0331,.3694;-3.504,-1.0579,.1167;-.5,2.8862,-1.1787;.5159,-1.2152,1.4976;.2109,-1.6139,.6655;-.48,-1.7245,-1.1574;-.5701,-2.4892,-1.7333;-.0781,-.4549,1.625;-1.3888,-1.3897,-.976;-.0519,2.3967,-.4835;.5309,1.7277,-.9379;1.3866,.443,-1.567;.7986,-.3314,-1.5702;2.0908,.221,-.9243;2.9172,-.2475,.631;3.6636,-.8277,.801;2.141,-.635,1.0951;-1.3184,1.0173,1.3647;-.8669,1.6175,.7057;-1.5443,1.5587,2.1268; 1.3416105 0.9493366 0.8513550 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= 3.03D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 -1.28673693e+00 -7.09848847e-01 -6.72099046e-02 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 0.000924074 -0.001789993 -0.002429803 0.001022243 0.001223724 0.001920020 -0.002869663 0.002318169 0.000855873 0.001991789 0.001193643 -0.002981524 0.000677012 -0.001754850 0.002270705 -0.001989473 -0.000111273 -0.003545955 0.004041806 -0.002214905 0.003315790 -0.002545849 -0.001494536 -0.002308378 0.001143073 0.004052927 -0.000519768 -0.001187377 0.001834197 -0.001293095 0.000489522 -0.000013635 0.001258801 0.000664636 -0.000618812 -0.001015297 0.001804191 0.000015901 -0.000731418 -0.003709256 0.000085560 -0.000708216 0.000040118 -0.001606320 0.001032834 0.002965314 0.000387178 -0.001940638 -0.000919713 -0.003504106 0.001896447 -0.002093607 0.000983709 0.001679148 -0.002605870 -0.002029438 0.000556060 0.001032651 0.000681311 0.000595729 0.001124380 0.002361552 0.002092682 0.004052927 0.001902765 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.323418983427 -535.323419525943 -0.000000542516 -535.323419521549 0.000000004394 -535.323419536013 -0.000000014464 -535.323419536201 -0.000000000188 -535.323419536212 -0.000000000011 -535.323419536 6 5.336117255172e+02 -2.044856365628e+03 5.867831494336e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT5617S Mon Apr 24 09:37:29 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 -0.640569 0.385564 0.262161 0.263959 -0.594592 0.304467 -0.739139 0.302756 0.331834 0.403908 -0.691219 0.418822 -0.672571 0.344805 0.380270 -0.681116 0.267924 0.388575 -0.785405 0.450903 0.298665 -0.00000 -19.14350 -19.14287 -19.14103 -19.12217 -19.11237 -19.11204 -19.10498 -1.04098 -1.03187 -1.02354 -1.01073 -1.00847 -0.99551 -0.98748 -0.56782 -0.55832 -0.54812 -0.53332 -0.53171 -0.52332 -0.51437 -0.44900 -0.43401 -0.41102 -0.39907 -0.38749 -0.38367 -0.35829 -0.34233 -0.34153 -0.33287 -0.32207 -0.31262 -0.30663 -0.30255 -0.00571 0.02612 0.03441 0.04798 0.05277 0.09126 0.10199 0.10897 0.11899 0.12252 0.12643 0.13361 0.14994 0.15358 0.16565 0.17103 0.17778 0.19111 0.19495 0.20256 0.20892 0.22104 0.22269 0.23025 0.23894 0.24835 0.25145 0.26058 0.26415 0.27172 0.28089 0.28185 0.29828 0.30413 0.31489 0.32889 0.35227 0.35699 0.36594 0.42356 0.43568 0.48997 0.49284 0.50365 0.51279 0.52440 0.53734 0.55050 0.56347 0.57532 0.58090 0.59345 0.61988 0.63147 0.63893 0.64498 0.90779 0.92667 0.93891 0.97486 0.97887 0.99681 1.00289 1.01461 1.01883 1.02765 1.03221 1.04230 1.05200 1.06234 1.06797 1.07556 1.08162 1.09752 1.10453 1.10480 1.12649 1.21371 1.22790 1.24965 1.25915 1.26757 1.28602 1.30470 1.32508 1.34216 1.34561 1.36677 1.37662 1.38819 1.39936 1.41454 1.44751 1.45238 1.46131 1.49982 1.50855 1.54860 1.56801 1.58579 1.60560 1.61470 1.61674 1.67396 1.68078 1.70005 1.71741 1.77278 1.78462 1.80027 1.83182 1.84080 2.00240 2.01418 2.02849 2.03456 2.04170 2.16968 2.21799 2.26750 2.29623 2.31141 2.31355 2.32323 2.36765 2.41708 2.46376 2.47328 2.47884 2.49692 2.51442 2.62829 2.64357 2.67470 2.69626 2.71598 2.73923 2.76840 2.78748 2.84263 3.06296 3.07240 3.09355 3.10351 3.11198 3.12399 3.13267 3.13577 3.14205 3.15069 3.16024 3.19401 3.20260 3.21235 3.29051 3.30206 3.31044 3.31553 3.32990 3.35926 3.38260 3.67431 3.67487 3.69055 3.71170 3.71831 3.74772 3.77307 3.88319 3.88894 3.90291 3.91617 3.92751 3.93880 3.93922 4.95827 4.97640 4.98865 4.99929 5.01004 5.01746 5.06100 5.36371 5.36826 5.38124 5.40797 5.42469 5.46730 5.48368 5.63590 5.64622 5.66068 5.66881 5.68626 5.69993 5.73183 49.85116 49.87161 49.89383 49.89957 49.92326 49.93946 49.96146 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 -0.645691 0.376871 0.272966 0.268413 -0.613071 0.310334 -0.723175 0.300885 0.340549 0.389511 -0.684787 0.402035 -0.652338 0.346406 0.357461 -0.678420 0.276540 0.380242 -0.755568 0.433058 0.297780 -0.00000 -1.38321916e+00 -6.02811332e-01 1.32942326e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5158 -1.5322 0.3379 3.8500 -39.7367 -39.8145 -47.0027 -4.2873 -1.7139 5.8974 2.4479 2.3701 -4.8181 -4.2873 -1.7139 5.8974 -5.2826 -6.7200 6.3791 -18.9082 -29.5361 22.8518 -17.2113 8.7581 -20.7416 -5.5459 -682.6927 -478.5008 -399.8398 -16.7556 -17.0484 -20.7326 22.0830 -2.1451 52.7185 -198.1788 -218.5727 -111.5684 -9.5168 6.8138 -17.7134 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3234195 9.846E-9 1.311E-5 -0.8472977,5.0133,-4.1660023,3.2111965,2.9393055,0.2789714 C01 [X(H14O7)] -1.0713903 1.0372456 -0.2656971 0.000008993 -0.000023639 -0.000005930 0.000001139 0.000026617 -0.000001251 -0.000009684 -0.000000197 0.000006951 0.000004492 -0.000011703 0.000005058 -0.000003740 -0.000002307 -0.000009202 -0.000014058 -0.000006230 -0.000003267 -0.000007021 0.000019262 0.000012666 0.000003661 -0.000008083 0.000003445 0.000006240 -0.000009040 0.000001799 -0.000001398 0.000007741 -0.000008018 -0.000012518 0.000039025 -0.000000931 -0.000008549 -0.000029379 -0.000014145 -0.000001703 0.000002167 0.000006479 -0.000001315 -0.000002510 0.000000417 0.000036419 0.000012942 -0.000005641 -0.000021556 -0.000011308 -0.000022333 -0.000000079 0.000006542 0.000011456 0.000002184 0.000007485 0.000015287 0.000010623 0.000000652 0.000020530 0.000022539 -0.000022771 -0.000005369 -0.000014669 0.000004737 -0.000008002 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:-1.537,2.1445,-1.1269;-.8799,2.2532,-.4058;-2.2714,2.7278,-.9157;2.5664,1.1243,-1.4478;-1.0407,-.4373,1.6453;-1.4712,-.5708,.7843;-1.7136,-.5654,-1.1532;-2.4219,-.942,-1.6832;-.5577,.4009,1.5386;-1.7439,.4112,-1.2809;2.2317,.7665,-.6209;1.8495,-.1294,-.8335;1.0049,-1.5431,-1.0919;.0716,-1.3091,-1.2314;1.0153,-2.0448,-.2514;.785,-2.4626,1.5075;.5066,-3.2775,1.9331;.1141,-1.7784,1.7311;.3758,1.9468,.823;1.1382,1.5655,.3019;.7502,2.5773,1.4453; Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 7H2O-solo/ CONF34 gas EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.537,2.1445,-1.1269;-.8799,2.2532,-.4058;-2.2714,2.7278,-.9157;2.5664,1.1243,-1.4478;-1.0407,-.4373,1.6453;-1.4712,-.5708,.7843;-1.7136,-.5654,-1.1532;-2.4219,-.942,-1.6832;-.5577,.4009,1.5386;-1.7439,.4112,-1.2809;2.2317,.7665,-.6209;1.8495,-.1294,-.8335;1.0049,-1.5431,-1.0919;.0716,-1.3091,-1.2314;1.0153,-2.0448,-.2514;.785,-2.4626,1.5075;.5066,-3.2775,1.9331;.1141,-1.7784,1.7311;.3758,1.9468,.823;1.1382,1.5655,.3019;.7502,2.5773,1.4453; Optimization 7H2O-solo/ CONF34 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF34/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 1 1 1 2 4 5 5 5 7 7 11 11 12 13 13 15 16 16 19 19 2 3 10 19 11 6 9 18 8 10 12 20 13 14 15 16 17 18 20 21 0.9816 0.9613 1.7524 1.7834 0.9611 0.9718 0.9732 1.7719 0.9615 0.9853 0.9969 1.6388 1.6669 0.9723 0.9789 1.8224 0.9606 0.984 0.9992 0.9618 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 6 6 9 8 4 4 12 12 12 14 13 15 15 17 2 2 20 1 1 1 5 5 5 7 11 11 11 13 13 13 15 16 16 16 19 19 19 3 10 10 9 18 18 10 12 20 20 14 15 15 16 17 18 18 20 21 21 106.4306 104.6612 121.9561 103.9475 103.1596 109.4944 107.1043 106.5375 122.3614 107.6025 107.7304 107.2332 104.871 160.8771 131.2036 98.3975 106.9545 104.0938 127.392 106.8937 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 1 1 11 5 11 1 1 11 5 11 2 10 12 18 20 2 10 12 18 20 19 7 13 16 19 19 7 13 16 19 6 4 1 4 7 6 4 1 4 7 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 166.4978 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.9082 172.7359 166.9122 171.6264 170.2182 166.9064 184.1209 189.7892 178.3543 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 2 3 3 3 10 10 6 6 9 9 4 4 20 20 4 4 12 12 12 14 13 13 1 1 1 1 1 1 5 5 5 5 11 11 11 11 11 11 11 11 13 13 15 15 7 7 19 19 19 19 16 16 16 16 13 13 13 13 19 19 19 19 15 15 16 16 8 8 20 21 20 21 15 17 15 17 14 15 14 15 2 21 2 21 16 16 17 18 169.657 52.5862 -162.4943 -36.505 69.237 -164.7737 39.5338 -95.4673 -68.136 156.8629 -92.2121 156.7813 38.9919 -72.0147 50.6282 -87.8273 -70.8619 150.6826 56.8593 -57.4881 140.3564 18.9544 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00055 0.00087 0.00111 0.00161 0.00225 0.00438 0.00563 0.00711 0.00811 0.00860 0.01079 0.01369 0.01430 0.01460 0.01602 0.01683 0.01712 0.02030 0.02048 0.02154 0.02260 0.02372 0.02566 0.02799 0.02864 0.03006 0.03266 0.03900 0.04003 0.05181 0.06426 0.07394 0.07699 0.08401 0.08993 0.09806 0.12973 0.17381 0.21192 0.23187 0.41853 0.42589 0.46157 0.46584 0.46719 0.47937 0.48333 0.48629 0.49483 0.54125 0.54237 0.54261 0.54296 0.54496 1.26714 2.02799 2.16511 Angle between quadratic step and forces= 83.53 degrees. 1 2 3 0.00175108 0.00000597 0.00000000 0.00000530 0.00000106 0.00000106 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 1.85503 1.81665 3.31153 3.37012 1.81626 1.83651 1.83904 3.34832 1.81701 1.86196 1.88387 3.09680 3.14995 1.83742 1.84988 3.44390 1.81519 1.85946 1.88815 1.81748 1.85757 1.82668 2.12854 1.81423 1.80047 1.91104 1.86932 1.85943 2.13561 1.87802 1.88025 1.87157 1.83034 2.80783 2.28994 1.71736 1.86671 1.81678 2.22341 1.86565 2.90593 3.00036 3.01481 2.91317 2.99545 2.97087 2.91307 3.21352 3.31245 3.11287 2.96107 0.91780 -2.83606 -0.63713 1.20841 -2.87584 0.68999 -1.66622 -1.18920 2.73777 -1.60940 2.73635 0.68054 -1.25689 0.88363 -1.53287 -1.23677 2.62991 0.99238 -1.00336 2.44968 0.33082 -0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00003 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00003 -0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00005 -0.00001 0.00009 0.00002 0.00004 -0.00003 -0.00002 0.00002 -0.00001 -0.00003 0.00003 -0.00001 -0.00001 -0.00005 -0.00001 0.00007 0.00002 0.00007 -0.00000 -0.00004 -0.00008 0.00005 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00003 0.00001 0.00002 -0.00001 -0.00000 0.00006 0.00003 0.00002 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00004 -0.00038 0.00048 -0.00003 0.00003 -0.00001 -0.00047 -0.00000 0.00005 0.00011 -0.00040 -0.00083 0.00002 -0.00006 0.00046 -0.00002 0.00002 0.00005 -0.00002 -0.00019 -0.00008 -0.00208 0.00006 -0.00025 -0.00071 0.00014 0.00016 0.00136 0.00018 -0.00031 0.00045 -0.00005 -0.00078 0.00303 0.00119 0.00013 0.00033 -0.00122 0.00011 -0.00072 0.00070 -0.00017 -0.00015 -0.00018 0.00058 -0.00065 0.00043 0.00013 0.00018 0.00236 0.00408 -0.00404 -0.00415 -0.00086 -0.00096 0.00124 -0.00320 0.00150 -0.00295 -0.00159 -0.00149 0.00037 0.00046 0.00048 0.00173 -0.00084 0.00042 0.00649 0.00667 -0.00301 -0.00668 0.00002 0.00004 -0.00038 0.00048 -0.00003 0.00003 -0.00001 -0.00046 -0.00000 0.00005 0.00011 -0.00040 -0.00083 0.00002 -0.00006 0.00046 -0.00002 0.00002 0.00005 -0.00002 -0.00020 -0.00008 -0.00208 0.00006 -0.00025 -0.00071 0.00014 0.00016 0.00136 0.00018 -0.00031 0.00045 -0.00005 -0.00078 0.00303 0.00119 0.00012 0.00033 -0.00122 0.00011 -0.00072 0.00070 -0.00017 -0.00015 -0.00018 0.00058 -0.00065 0.00043 0.00013 0.00018 0.00236 0.00408 -0.00404 -0.00415 -0.00086 -0.00096 0.00124 -0.00320 0.00150 -0.00295 -0.00159 -0.00149 0.00037 0.00046 0.00048 0.00173 -0.00084 0.00042 0.00649 0.00667 -0.00301 -0.00668 1.85505 1.81669 3.31115 3.37060 1.81623 1.83653 1.83903 3.34785 1.81701 1.86201 1.88398 3.09640 3.14912 1.83743 1.84982 3.44436 1.81517 1.85948 1.88819 1.81746 1.85737 1.82660 2.12646 1.81429 1.80022 1.91033 1.86946 1.85959 2.13697 1.87820 1.87994 1.87202 1.83029 2.80705 2.29297 1.71855 1.86683 1.81711 2.22219 1.86576 2.90521 3.00106 3.01464 2.91302 2.99526 2.97145 2.91242 3.21394 3.31257 3.11304 2.96343 0.92188 -2.84010 -0.64128 1.20756 -2.87681 0.69124 -1.66942 -1.18770 2.73483 -1.61099 2.73486 0.68091 -1.25643 0.88411 -1.53114 -1.23761 2.63033 0.99887 -0.99669 2.44667 0.32413 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000028 0.007677 0.001751 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.133539e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 389.1557991000 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) -0.0177279589 0.000000 0.981641 0.000000 0.961330 1.556157 0.000000 4.240466 3.773185 5.124292 0.000000 3.820565 3.386919 4.253356 5.001679 0.000000 3.321066 3.120987 3.796144 4.915086 0.971837 0.000000 2.715705 3.032778 3.348471 4.610841 2.881086 1.952608 0.000000 3.258654 3.770774 3.752184 5.404439 3.638897 2.670278 0.961520 0.000000 3.332279 2.704722 3.791446 4.382035 0.973177 1.532144 3.084689 3.957098 0.000000 1.752386 2.214782 2.403799 4.372057 3.126793 2.302945 0.985307 1.566088 3.058858 0.000000 4.044502 3.455219 4.920520 0.961123 4.158526 4.180270 4.197871 5.069819 3.546594 4.045609 0.000000 4.089612 3.648166 5.015172 1.569403 3.820028 3.720161 3.603847 4.430241 3.420975 3.661245 0.996901 0.000000 4.478915 4.293570 5.385678 3.111221 3.591608 3.255320 2.889636 3.529041 3.624971 3.377987 2.657180 1.666883 0.000000 3.811242 3.778443 4.678186 3.491779 3.205069 2.643570 1.935448 2.560509 3.315547 2.501520 3.057245 2.170498 0.972318 0.000000 4.983047 4.699803 5.832769 3.725672 3.226257 3.070574 3.232435 3.883359 3.414657 3.834666 3.085359 2.168783 0.978917 1.546686 0.000000 5.792807 5.354511 6.492566 4.977247 2.730209 3.031931 4.113564 4.772515 3.162787 4.735888 4.129160 3.472376 2.765986 3.056285 1.822435 0.000000 6.552639 6.162831 7.203877 5.920213 3.247087 3.543688 4.670077 5.206540 3.849469 5.385179 5.084534 4.400915 3.522366 3.752007 2.559347 0.960559 0.000000 5.126663 4.669834 5.744690 4.954220 1.771854 2.206352 3.623621 4.334532 2.288539 4.161484 4.061058 3.508249 2.969513 2.999673 2.193916 0.983986 1.562738 0.000000 2.738598 1.783393 3.262028 3.260599 2.892451 3.122651 3.818568 4.738472 1.942543 3.358177 2.631042 3.037473 4.030072 3.861814 4.182812 4.480894 5.342473 3.843131 0.000000 3.087661 2.246474 3.802548 2.301171 3.250164 3.406706 3.845831 4.785656 2.400478 3.484849 1.638756 2.160421 3.409272 3.428069 3.654471 4.219413 5.149151 3.777905 0.999165 0.000000 3.469106 2.487701 3.837600 3.712069 3.512115 3.909209 4.764290 5.677602 2.540935 4.283050 3.121405 3.705069 4.845563 4.767504 4.930806 5.040395 5.880101 4.411131 0.961767 1.575384 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.7895,-.5753,-.3084;-2.4235,.0331,.3694;-3.504,-1.0579,.1167;-.5,2.8862,-1.1787;.5159,-1.2152,1.4976;.2109,-1.6139,.6655;-.48,-1.7245,-1.1574;-.5701,-2.4892,-1.7333;-.0781,-.4549,1.625;-1.3888,-1.3897,-.976;-.0519,2.3967,-.4835;.5309,1.7277,-.9379;1.3866,.443,-1.567;.7986,-.3314,-1.5702;2.0908,.221,-.9243;2.9172,-.2475,.631;3.6636,-.8277,.801;2.141,-.635,1.0951;-1.3184,1.0173,1.3647;-.8669,1.6175,.7057;-1.5443,1.5587,2.1268; 1.3416105 0.9493366 0.8513550 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 3.03D-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 -535.323419536208 -535.323419536 1 5.336117262138e+02 -2.044856363925e+03 5.867831470340e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6392 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068007. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.08D-14 1.52D-09 XBig12= 3.08D+01 1.16D+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= 1.44D+00 1.83D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.22D-02 1.40D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 3.74D-05 7.80D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 5.55D-08 1.90D-05. 35 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 3.54D-11 5.43D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 2.24D-14 2.04D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 353 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 61.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 65.679 -0.709 60.717 -0.803 0.964 58.941 73.774 -1.031 71.230 -0.939 1.668 70.186 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1751.400S Mon Apr 24 09:41:11 2023 -19.14351 -19.14287 -19.14103 -19.12217 -19.11237 -19.11204 -19.10498 -1.04098 -1.03187 -1.02354 -1.01073 -1.00847 -0.99551 -0.98748 -0.56782 -0.55832 -0.54812 -0.53332 -0.53171 -0.52332 -0.51437 -0.44900 -0.43401 -0.41102 -0.39907 -0.38749 -0.38367 -0.35829 -0.34233 -0.34153 -0.33287 -0.32207 -0.31262 -0.30663 -0.30255 -0.00571 0.02612 0.03441 0.04798 0.05277 0.09126 0.10199 0.10897 0.11899 0.12252 0.12643 0.13361 0.14994 0.15358 0.16565 0.17103 0.17778 0.19111 0.19495 0.20256 0.20892 0.22104 0.22269 0.23025 0.23894 0.24835 0.25145 0.26058 0.26415 0.27172 0.28089 0.28185 0.29828 0.30413 0.31489 0.32889 0.35227 0.35699 0.36594 0.42356 0.43568 0.48997 0.49284 0.50365 0.51279 0.52440 0.53734 0.55050 0.56347 0.57532 0.58090 0.59345 0.61988 0.63147 0.63893 0.64498 0.90779 0.92667 0.93891 0.97486 0.97887 0.99681 1.00289 1.01461 1.01883 1.02765 1.03221 1.04230 1.05200 1.06234 1.06797 1.07556 1.08162 1.09752 1.10453 1.10480 1.12649 1.21371 1.22790 1.24965 1.25915 1.26757 1.28602 1.30470 1.32508 1.34216 1.34561 1.36677 1.37662 1.38819 1.39936 1.41454 1.44751 1.45238 1.46131 1.49982 1.50855 1.54859 1.56801 1.58579 1.60560 1.61470 1.61674 1.67396 1.68078 1.70005 1.71741 1.77278 1.78462 1.80027 1.83182 1.84080 2.00240 2.01418 2.02849 2.03456 2.04170 2.16968 2.21799 2.26750 2.29623 2.31141 2.31355 2.32323 2.36765 2.41708 2.46376 2.47328 2.47884 2.49692 2.51442 2.62829 2.64357 2.67470 2.69626 2.71598 2.73923 2.76840 2.78748 2.84263 3.06296 3.07240 3.09355 3.10351 3.11198 3.12399 3.13267 3.13577 3.14205 3.15069 3.16024 3.19401 3.20260 3.21235 3.29051 3.30206 3.31044 3.31553 3.32990 3.35926 3.38260 3.67431 3.67487 3.69055 3.71170 3.71831 3.74772 3.77307 3.88319 3.88894 3.90291 3.91617 3.92751 3.93880 3.93922 4.95827 4.97640 4.98865 4.99929 5.01004 5.01746 5.06100 5.36371 5.36826 5.38124 5.40797 5.42469 5.46730 5.48368 5.63590 5.64622 5.66068 5.66881 5.68626 5.69993 5.73183 49.85116 49.87161 49.89383 49.89957 49.92326 49.93946 49.96146 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 -0.645691 0.376871 0.272966 0.268413 -0.613071 0.310334 -0.723175 0.300885 0.340549 0.389511 -0.684787 0.402035 -0.652338 0.346406 0.357461 -0.678420 0.276540 0.380242 -0.755568 0.433058 0.297780 -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 0.004146 0.037812 -0.032779 -0.014339 0.051528 -0.021638 -0.024731 -0.00000 -1.38321916e+00 -6.02811246e-01 1.32942247e-01 6.56785376e+01 -7.09276645e-01 6.07168361e+01 -8.02655478e-01 9.64056373e-01 5.89410153e+01 -5.5091 -3.5321 -0.0009 0.0008 0.0008 2.4865 42.2600 50.5288 62.4013 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 42.2594 50.5253 62.4010 68.6655 82.9673 100.7534 153.6147 168.3662 197.3099 212.2429 220.0999 228.8165 234.2886 259.5053 261.0826 269.4175 275.3001 288.1402 328.5145 344.9983 426.1852 437.7762 481.4472 503.7080 518.8887 573.5831 592.7322 620.3357 688.0317 712.1815 774.8352 824.6619 844.1769 929.2823 996.8695 1047.3735 1639.7880 1649.2346 1656.7941 1674.7326 1694.0954 1707.5015 1721.6189 3114.5904 3238.2846 3407.6240 3429.2708 3504.7814 3560.4394 3654.6721 3679.6998 3714.1115 3879.6799 3884.4312 3886.2321 3886.7109 3895.2019 4.3543 4.9543 5.1049 6.6700 6.5727 7.0591 4.2784 4.7537 5.5372 1.8870 1.8215 1.4811 3.0532 2.7024 1.9144 1.8317 1.9232 3.2712 2.4097 1.4837 1.0634 1.0603 1.0690 1.0606 1.0281 1.0547 1.0808 1.0554 1.0524 1.0778 1.0427 1.0626 1.0702 1.0445 1.0525 1.0432 1.0750 1.0749 1.0735 1.0705 1.0702 1.0678 1.0671 1.0697 1.0656 1.0643 1.0635 1.0617 1.0583 1.0480 1.0733 1.0781 1.0659 1.0674 1.0663 1.0679 1.0677 0.0046 0.0075 0.0117 0.0185 0.0267 0.0422 0.0595 0.0794 0.1270 0.0501 0.0520 0.0457 0.0987 0.1072 0.0769 0.0783 0.0859 0.1600 0.1532 0.1041 0.1138 0.1197 0.1460 0.1586 0.1631 0.2044 0.2237 0.2393 0.2935 0.3221 0.3688 0.4258 0.4493 0.5314 0.6163 0.6743 1.7031 1.7225 1.7362 1.7690 1.8097 1.8343 1.8635 6.1139 6.5835 7.2816 7.3685 7.6835 7.9045 8.2474 8.5625 8.7621 9.4524 9.4894 9.4878 9.5045 9.5450 4.4959 0.2266 5.0697 2.0294 1.0433 2.5413 0.4893 5.7368 2.0048 29.0573 70.4580 58.0795 16.8898 23.9821 71.6103 52.9449 64.8143 39.8922 12.9389 110.9355 89.0678 78.5998 41.6266 115.5184 21.7521 69.7544 7.4133 110.4823 146.6281 140.6889 74.7189 305.5784 233.3726 55.5218 209.7403 45.5674 121.1167 16.7312 118.5344 60.4346 32.7351 26.3930 63.8999 1051.1856 1164.8851 674.6796 884.5411 618.4561 539.6921 217.9030 341.5264 628.8809 60.0771 68.1644 68.8527 74.4887 61.7977 0.05 0.25 -0.24 0.02 0.10 -0.09 -0.24 0.45 -0.51 -0.17 -0.15 0.06 0.10 -0.01 0.06 0.06 -0.03 0.09 0.01 -0.10 0.12 -0.01 -0.14 0.18 0.07 -0.04 0.09 0.02 -0.00 0.01 -0.09 -0.09 0.05 -0.10 -0.08 0.02 -0.08 -0.05 -0.03 -0.04 -0.09 0.01 -0.04 -0.01 -0.05 0.02 0.09 -0.06 0.05 0.13 -0.06 0.05 0.06 -0.03 0.01 -0.09 0.11 0.00 -0.08 0.11 0.00 -0.10 0.11 -0.04 -0.11 -0.10 -0.08 -0.05 -0.13 -0.05 -0.09 -0.09 0.37 0.33 0.26 0.03 0.18 0.05 0.02 0.12 0.08 0.04 -0.08 0.11 0.12 -0.13 0.16 -0.01 0.15 0.04 0.01 -0.12 0.04 0.17 0.08 0.21 0.07 0.04 0.14 -0.09 0.01 -0.01 -0.10 0.02 0.01 -0.03 -0.04 -0.10 0.08 -0.11 -0.18 0.00 -0.21 -0.21 0.06 0.04 -0.08 -0.19 0.02 -0.08 -0.09 0.05 0.01 -0.31 -0.00 -0.10 0.01 -0.03 0.03 0.04 0.00 -0.02 0.02 0.00 0.08 0.35 0.23 0.22 -0.05 -0.08 -0.04 -0.02 -0.11 -0.04 -0.06 -0.11 -0.04 -0.09 -0.10 -0.05 -0.07 -0.09 -0.07 -0.04 -0.09 -0.01 0.26 0.01 0.13 0.11 -0.04 0.01 -0.07 -0.10 -0.11 -0.08 -0.09 -0.08 -0.09 -0.05 -0.07 -0.18 0.30 0.05 -0.05 0.51 0.20 -0.13 0.15 0.01 0.07 -0.02 -0.03 0.14 -0.01 0.03 0.10 -0.05 0.01 0.20 -0.02 -0.04 0.21 0.01 -0.07 0.12 0.10 -0.04 -0.15 0.23 -0.07 -0.07 -0.16 0.08 -0.03 -0.20 0.09 0.10 -0.19 0.04 0.14 -0.14 -0.03 0.01 -0.07 -0.05 0.10 -0.18 0.01 -0.06 0.32 -0.06 -0.13 0.25 -0.05 -0.22 0.10 0.10 -0.18 0.07 0.08 -0.20 0.09 0.08 -0.13 -0.11 -0.03 -0.11 -0.12 -0.16 -0.09 -0.17 0.00 0.18 0.06 -0.08 0.08 0.16 -0.06 0.17 -0.02 -0.03 0.25 -0.00 0.05 0.13 0.02 0.09 0.21 -0.03 -0.04 -0.02 -0.11 0.09 -0.19 0.07 0.09 -0.14 0.13 0.05 0.20 0.02 -0.07 0.18 -0.08 0.07 -0.19 0.06 0.14 0.21 0.03 -0.07 -0.02 -0.17 0.05 -0.02 -0.12 -0.02 0.06 0.03 -0.22 0.08 0.01 -0.27 0.01 0.01 -0.18 -0.21 -0.08 -0.11 -0.23 -0.07 0.00 -0.23 0.02 -0.05 -0.08 0.12 0.21 -0.02 0.04 0.17 -0.10 0.19 0.15 -0.18 -0.02 -0.05 -0.12 -0.05 -0.05 -0.07 -0.12 0.03 0.02 0.05 0.00 0.03 -0.18 0.27 0.04 -0.10 0.22 0.06 0.24 0.22 0.16 0.23 0.21 0.06 -0.15 0.24 0.02 0.16 0.14 0.06 0.01 -0.05 0.10 0.09 -0.12 0.11 0.13 -0.18 0.03 0.19 -0.09 0.05 0.11 -0.12 -0.16 -0.02 -0.09 -0.06 0.12 -0.03 -0.08 -0.07 0.00 0.07 -0.16 -0.13 0.08 -0.17 -0.13 0.03 -0.12 -0.17 0.04 -0.02 -0.05 0.06 -0.02 -0.05 0.20 -0.18 0.05 0.02 -0.03 0.02 0.02 0.10 0.23 0.06 -0.01 0.27 0.02 0.17 -0.20 0.02 0.38 -0.48 0.01 0.12 0.09 0.02 0.15 -0.13 0.02 -0.05 0.00 -0.05 -0.11 -0.01 -0.21 -0.15 0.06 -0.24 -0.13 0.14 -0.15 -0.13 -0.01 0.03 0.01 -0.01 0.04 0.02 -0.00 0.07 0.07 0.10 0.08 -0.06 -0.03 0.06 -0.04 -0.04 0.02 -0.06 -0.05 -0.11 -0.04 -0.03 -0.03 -0.12 0.00 -0.22 0.09 -0.08 -0.14 -0.09 0.05 -0.08 0.30 0.00 -0.06 0.15 0.07 -0.03 -0.11 -0.04 0.02 -0.20 0.07 -0.10 0.32 -0.13 -0.05 -0.16 -0.08 -0.01 0.00 0.03 0.03 0.05 0.01 0.09 0.09 0.00 0.10 0.09 -0.08 0.04 0.04 0.04 -0.09 -0.05 0.01 -0.20 -0.19 0.01 -0.17 0.09 0.01 0.25 -0.18 0.02 0.15 -0.11 0.00 0.38 -0.25 0.11 -0.12 0.00 0.00 -0.10 -0.02 -0.00 -0.24 0.14 -0.04 -0.03 0.08 -0.03 0.04 -0.08 0.29 0.04 -0.15 0.32 -0.09 -0.22 -0.24 -0.18 -0.16 -0.30 0.03 -0.08 0.22 -0.05 -0.18 -0.18 -0.01 0.11 -0.02 0.01 0.14 -0.02 0.14 0.07 -0.11 0.16 0.06 -0.19 0.09 0.06 -0.07 0.12 0.03 -0.00 0.13 0.03 -0.06 0.17 0.03 0.08 -0.06 0.08 0.10 -0.06 0.05 0.09 -0.10 0.13 0.05 -0.03 -0.03 -0.02 -0.05 -0.06 0.00 -0.11 0.02 -0.10 -0.05 0.06 0.00 0.01 0.02 -0.03 0.04 0.05 -0.06 0.03 0.04 0.01 0.09 -0.04 0.10 0.02 0.03 -0.03 0.01 -0.02 -0.01 -0.02 0.09 -0.00 -0.05 0.08 -0.01 -0.07 -0.04 -0.13 -0.07 -0.04 -0.06 0.01 -0.04 -0.23 0.05 -0.09 0.08 0.24 0.36 0.76 0.03 -0.08 0.06 0.01 0.00 0.06 -0.01 0.02 0.07 0.07 -0.04 0.10 0.02 0.03 0.03 0.05 0.03 0.01 0.03 0.04 0.06 -0.12 -0.26 -0.06 0.04 0.02 0.02 0.03 -0.04 0.05 -0.02 -0.03 -0.03 -0.04 0.02 -0.09 0.03 0.02 -0.02 -0.01 -0.01 -0.01 0.00 -0.03 0.02 0.07 -0.04 0.11 0.05 0.03 0.11 0.07 0.02 0.06 0.11 -0.03 0.01 -0.08 -0.04 -0.13 0.24 0.59 0.60 -0.01 -0.08 -0.05 -0.02 0.01 -0.06 0.01 -0.00 -0.06 -0.07 0.03 -0.09 -0.08 0.01 -0.10 0.01 0.08 -0.21 0.61 -0.58 0.39 0.01 0.03 -0.00 -0.01 -0.00 -0.01 -0.03 0.01 -0.02 -0.00 -0.04 0.04 -0.04 0.03 -0.04 0.01 0.01 0.00 0.03 0.10 -0.06 -0.01 0.01 -0.01 -0.01 0.01 -0.00 0.02 -0.01 0.01 0.04 -0.03 0.02 0.03 0.01 0.01 -0.00 0.00 -0.03 0.03 0.07 0.03 0.01 -0.01 -0.02 0.05 0.04 0.08 0.04 0.06 0.10 -0.06 0.03 0.06 -0.13 -0.12 -0.06 -0.24 -0.14 0.01 -0.53 0.21 -0.35 0.07 -0.07 -0.14 0.01 -0.04 -0.03 -0.01 0.02 -0.05 0.10 0.06 -0.01 0.27 0.03 0.00 0.02 -0.04 0.02 0.04 -0.11 -0.07 0.06 0.03 -0.07 0.06 -0.03 0.01 0.00 -0.07 0.13 -0.02 -0.05 0.14 0.00 -0.07 0.13 -0.07 0.03 -0.10 -0.02 0.08 -0.14 -0.03 -0.00 -0.06 0.03 0.11 0.16 0.00 0.05 0.10 0.25 0.14 0.20 0.04 -0.04 -0.04 0.09 -0.03 -0.07 0.07 -0.03 0.02 0.20 0.22 -0.00 0.23 0.03 -0.00 0.09 0.24 -0.06 -0.09 0.04 -0.07 -0.09 -0.33 0.42 0.28 0.02 0.25 -0.10 0.00 -0.06 -0.00 -0.00 -0.03 -0.03 -0.01 -0.05 -0.00 0.01 0.01 -0.00 0.01 -0.19 -0.12 -0.05 0.12 -0.17 -0.06 0.08 -0.14 -0.07 -0.08 -0.14 -0.12 0.08 -0.00 0.02 0.04 -0.03 0.01 0.02 -0.30 0.12 -0.12 -0.09 0.08 0.05 -0.10 0.09 0.05 -0.03 0.03 0.09 0.50 0.57 0.10 0.06 0.01 -0.02 0.12 -0.15 0.04 0.12 -0.07 -0.01 0.06 0.15 -0.29 0.02 0.01 -0.17 0.15 0.00 -0.01 -0.04 -0.09 -0.02 -0.08 -0.06 -0.11 -0.04 0.04 0.01 -0.00 0.01 0.02 -0.04 0.07 0.02 -0.04 -0.04 0.03 -0.03 -0.00 0.08 -0.05 -0.03 0.02 -0.02 0.01 -0.03 -0.11 0.04 -0.06 0.21 -0.06 0.09 -0.11 0.07 0.05 0.01 0.07 -0.02 0.03 0.02 0.22 -0.22 -0.26 0.02 -0.03 -0.03 -0.00 -0.02 0.17 -0.10 0.13 0.00 -0.08 0.13 -0.49 0.57 0.02 -0.02 0.12 0.11 -0.04 -0.11 0.02 -0.02 0.04 -0.02 -0.06 0.04 -0.06 0.00 0.02 0.02 -0.06 -0.15 -0.07 -0.02 0.01 0.03 0.01 0.01 0.04 -0.01 -0.06 0.06 -0.00 0.03 0.02 0.01 -0.05 0.08 -0.02 -0.05 -0.15 0.08 -0.16 0.04 -0.05 -0.03 0.04 -0.05 -0.04 -0.05 0.05 -0.08 0.49 0.49 0.06 -0.10 -0.03 0.03 -0.12 0.10 -0.03 -0.07 0.03 -0.01 -0.06 -0.28 0.40 -0.01 0.03 0.07 -0.09 -0.01 -0.01 -0.02 -0.10 -0.03 -0.04 -0.09 -0.09 -0.03 0.08 0.05 0.02 0.05 -0.05 -0.01 0.06 0.02 0.09 0.02 -0.04 0.20 0.21 0.15 0.13 -0.02 -0.01 0.06 0.01 0.01 -0.04 0.02 -0.05 0.05 0.03 -0.01 -0.03 -0.08 -0.07 -0.04 -0.00 -0.14 -0.10 0.04 -0.05 -0.35 -0.51 0.09 0.06 -0.02 -0.01 0.04 -0.09 0.04 -0.05 -0.03 0.03 0.04 0.19 -0.27 0.05 -0.02 -0.04 -0.07 -0.11 0.04 0.04 -0.18 0.07 0.06 -0.16 0.02 -0.10 0.17 -0.04 -0.11 0.17 0.03 -0.07 0.17 -0.08 0.02 -0.03 0.09 -0.02 -0.10 0.03 -0.01 -0.05 0.04 0.07 0.18 -0.05 0.20 0.07 -0.08 0.20 0.25 -0.05 0.01 -0.03 -0.03 -0.11 0.00 0.00 0.02 -0.11 -0.09 -0.07 0.11 0.17 0.02 -0.02 0.03 0.11 -0.09 0.03 -0.01 0.04 -0.02 -0.17 -0.15 0.26 0.06 0.05 -0.20 0.03 0.11 0.06 -0.14 0.01 0.15 -0.13 0.04 0.13 0.08 -0.11 -0.02 0.10 -0.12 -0.12 0.02 -0.12 0.04 -0.02 0.01 -0.02 0.01 0.02 -0.11 0.02 -0.03 0.02 0.03 0.11 -0.11 -0.03 0.17 -0.11 0.64 -0.10 0.22 0.02 0.02 0.00 -0.20 -0.02 0.15 0.15 -0.30 -0.15 -0.06 -0.20 -0.11 0.01 0.01 0.02 0.12 -0.08 0.02 -0.01 -0.00 -0.02 -0.27 -0.16 0.24 -0.05 -0.01 -0.14 0.08 0.18 0.08 0.09 0.01 -0.07 0.06 -0.05 -0.03 -0.05 0.06 0.02 0.01 0.02 -0.11 -0.05 0.03 0.01 -0.00 -0.01 0.01 0.01 0.00 -0.01 0.02 0.00 0.04 -0.09 -0.03 0.02 -0.05 -0.07 0.01 0.57 -0.16 0.30 -0.00 -0.00 -0.00 -0.07 -0.00 0.03 -0.00 -0.06 -0.07 0.06 0.03 -0.02 0.02 -0.02 0.00 0.08 -0.07 0.01 -0.00 0.00 -0.01 -0.12 -0.05 0.08 -0.17 -0.18 0.07 0.04 0.08 0.03 -0.01 0.00 0.00 0.01 0.00 0.04 -0.01 0.00 0.02 0.06 -0.05 0.06 0.17 -0.00 -0.19 0.02 0.01 -0.03 -0.37 -0.36 0.42 -0.28 0.47 -0.14 0.02 0.01 -0.00 0.01 -0.05 -0.06 -0.03 0.12 -0.09 0.01 -0.01 -0.01 0.23 0.20 -0.32 0.03 0.32 0.40 0.05 -0.07 -0.10 0.01 -0.01 0.01 0.10 -0.08 0.02 -0.02 0.03 -0.01 0.24 -0.07 0.08 -0.05 -0.03 -0.13 -0.11 -0.22 -0.03 0.00 -0.01 -0.02 0.04 -0.04 0.07 0.00 0.01 0.00 -0.06 0.06 0.04 0.03 -0.05 -0.05 0.00 0.00 -0.01 -0.09 -0.09 0.07 -0.06 0.12 -0.01 -0.03 -0.00 -0.00 -0.02 0.19 0.19 0.11 -0.35 0.29 0.01 0.02 0.00 0.03 -0.02 0.03 0.10 -0.07 0.05 -0.17 0.14 0.21 0.01 -0.00 -0.00 -0.18 0.21 -0.04 -0.03 -0.01 -0.00 0.41 -0.03 -0.03 0.05 -0.03 0.30 -0.14 -0.20 -0.25 0.01 -0.00 -0.00 -0.03 0.11 -0.21 0.01 -0.01 0.00 -0.03 0.01 0.25 0.05 0.11 -0.01 0.00 0.00 -0.01 -0.03 -0.02 0.06 -0.05 0.01 -0.07 -0.04 -0.01 -0.01 0.07 -0.22 -0.12 0.43 0.16 0.01 -0.00 0.03 0.01 -0.00 -0.15 0.17 0.06 -0.17 -0.11 0.37 -0.21 -0.39 0.00 -0.01 0.00 -0.12 0.12 -0.02 -0.01 -0.01 0.01 0.25 -0.00 -0.05 0.14 0.08 0.09 -0.07 -0.10 -0.16 -0.03 0.01 0.02 0.21 -0.05 0.41 -0.01 0.01 -0.01 -0.17 0.14 -0.05 0.02 -0.22 -0.12 0.00 0.01 0.01 -0.03 -0.04 -0.02 -0.02 -0.02 -0.05 0.01 0.00 -0.01 -0.21 0.06 -0.10 0.08 -0.01 0.02 -0.00 -0.00 0.01 0.02 -0.08 0.07 -0.02 -0.04 -0.07 0.00 -0.04 -0.02 0.01 -0.00 -0.00 -0.34 -0.17 0.21 0.00 0.01 -0.01 -0.01 -0.07 0.09 0.24 0.19 -0.07 0.01 0.11 -0.14 0.01 -0.00 -0.00 -0.10 -0.11 0.01 -0.02 -0.00 -0.01 0.23 -0.19 0.33 0.21 0.36 -0.14 -0.00 0.01 0.02 -0.03 -0.04 -0.01 -0.10 -0.18 -0.29 0.00 0.01 -0.01 -0.07 0.17 0.09 -0.13 -0.19 0.09 0.00 -0.03 -0.01 -0.04 0.23 -0.22 -0.06 0.21 0.16 0.10 -0.06 -0.12 -0.00 -0.00 -0.01 -0.25 0.36 -0.09 0.03 -0.02 0.00 -0.33 0.13 -0.14 0.11 -0.00 0.46 0.12 0.16 0.18 -0.01 0.01 0.00 -0.01 -0.06 0.12 -0.01 0.00 0.00 0.14 -0.11 -0.11 0.06 0.03 -0.07 0.00 0.00 0.01 0.00 0.00 0.01 -0.03 -0.08 -0.11 -0.01 -0.02 -0.01 0.01 -0.03 -0.01 0.22 -0.02 0.06 -0.01 0.02 0.01 0.03 -0.19 0.18 -0.01 -0.14 -0.18 -0.09 0.02 0.08 -0.01 -0.02 0.02 0.21 0.45 -0.30 -0.01 -0.02 0.01 0.06 0.08 -0.13 0.05 -0.00 0.17 -0.02 -0.00 -0.05 0.02 -0.01 -0.01 -0.15 -0.10 -0.09 -0.00 0.00 0.01 0.11 -0.08 -0.06 -0.01 0.09 0.05 -0.00 -0.01 -0.01 -0.04 -0.03 0.06 0.02 0.16 0.16 0.02 0.03 -0.04 -0.01 0.29 0.19 -0.15 -0.39 0.20 0.00 0.00 -0.00 -0.02 0.05 -0.04 0.01 0.02 0.04 0.18 -0.09 -0.18 -0.01 0.01 0.01 0.36 0.10 -0.17 -0.01 0.00 -0.01 0.01 -0.04 0.05 -0.23 -0.16 -0.03 -0.02 -0.06 0.07 -0.01 0.01 0.02 -0.01 -0.09 0.17 -0.01 -0.01 -0.03 0.18 -0.16 0.44 0.18 0.39 -0.10 -0.02 -0.02 0.00 0.09 0.08 -0.18 0.12 0.00 0.25 0.01 -0.01 0.01 -0.06 -0.08 -0.10 0.05 0.14 -0.08 0.00 0.00 0.01 -0.18 0.13 -0.01 -0.00 -0.08 -0.09 -0.05 0.06 0.07 -0.00 0.00 -0.00 -0.02 0.10 -0.04 0.02 -0.01 -0.03 -0.18 -0.08 0.09 0.02 -0.01 0.11 0.07 0.01 0.21 -0.01 -0.02 -0.01 0.26 0.25 -0.06 0.02 -0.01 -0.01 -0.41 0.31 0.52 0.10 -0.12 -0.15 -0.01 0.00 0.00 0.02 0.02 -0.04 0.01 -0.05 -0.01 0.01 0.01 -0.01 0.11 0.09 0.13 -0.11 -0.17 0.07 -0.01 0.01 -0.01 0.10 -0.06 -0.01 0.01 0.06 0.08 -0.07 0.02 0.07 -0.03 -0.04 0.03 0.22 0.23 -0.19 0.00 0.00 -0.01 -0.06 0.03 -0.04 0.48 0.43 -0.36 -0.00 -0.16 0.29 0.01 -0.00 -0.00 0.04 0.07 -0.06 -0.01 0.00 0.01 0.02 -0.02 0.00 0.15 -0.05 -0.18 -0.00 0.01 -0.00 -0.08 -0.08 0.04 -0.05 0.01 -0.07 -0.02 -0.01 0.03 -0.11 -0.10 -0.13 0.04 0.17 -0.09 -0.03 -0.01 -0.02 0.59 -0.51 0.11 -0.03 0.17 0.17 -0.02 0.02 0.03 -0.00 0.00 -0.01 0.02 -0.01 -0.01 0.02 -0.01 0.01 -0.26 0.01 0.02 -0.06 -0.05 0.06 0.09 0.30 -0.21 -0.00 -0.01 -0.00 0.14 0.13 -0.02 -0.00 0.00 -0.00 -0.08 0.06 0.12 0.05 -0.05 -0.08 -0.01 -0.00 0.00 0.02 0.02 -0.04 0.04 0.03 0.09 -0.02 0.01 0.00 -0.03 -0.03 -0.05 0.11 0.02 0.03 -0.02 0.03 -0.02 0.23 -0.29 0.14 0.07 -0.07 0.02 0.02 -0.02 -0.03 0.00 0.01 -0.01 -0.13 -0.09 0.09 0.01 0.02 -0.03 -0.06 -0.00 0.01 -0.10 -0.11 0.18 -0.03 -0.43 0.64 0.01 0.01 0.00 -0.11 -0.11 0.00 0.01 -0.01 -0.01 -0.03 0.03 0.05 -0.15 0.12 0.21 0.01 -0.00 -0.00 -0.01 -0.00 0.06 -0.05 -0.04 -0.13 0.00 0.01 -0.00 -0.11 0.04 -0.05 0.04 -0.03 0.03 0.00 -0.01 0.00 -0.05 0.09 -0.06 -0.02 0.06 0.05 0.03 -0.09 -0.07 -0.00 -0.02 -0.01 -0.14 0.02 0.02 0.01 -0.01 -0.00 -0.09 -0.02 0.02 0.24 0.18 -0.05 0.05 0.15 -0.11 0.01 0.00 0.01 -0.01 -0.03 0.02 0.02 -0.01 -0.04 -0.14 0.10 0.24 -0.38 0.25 0.50 0.01 -0.01 -0.03 -0.08 -0.06 0.18 0.03 0.29 0.26 0.00 -0.01 0.01 -0.20 0.02 -0.10 0.02 0.04 -0.02 0.00 0.00 -0.00 -0.01 0.00 0.01 0.01 -0.03 -0.01 -0.04 0.04 0.05 0.01 -0.01 -0.03 -0.36 -0.15 0.18 0.00 0.01 -0.00 0.01 0.00 -0.00 0.14 0.07 0.08 -0.01 -0.11 0.14 0.00 0.00 -0.01 -0.08 -0.07 -0.02 -0.00 0.01 0.01 0.08 -0.06 -0.03 0.21 -0.16 -0.29 -0.02 -0.01 -0.01 0.03 0.03 -0.10 0.20 0.35 0.63 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.01 -0.02 0.01 -0.00 0.01 0.00 0.05 -0.08 0.04 -0.00 -0.05 -0.06 0.16 -0.00 -0.12 -0.00 -0.01 -0.00 -0.06 -0.02 0.02 -0.00 0.01 -0.00 0.04 0.01 -0.02 0.11 0.09 -0.06 -0.02 -0.09 0.09 -0.03 -0.01 0.00 0.40 0.33 0.09 -0.02 -0.01 -0.01 0.20 -0.17 -0.11 -0.10 0.21 0.15 0.00 -0.00 -0.01 -0.02 -0.02 0.04 0.02 0.08 0.09 -0.02 0.01 -0.01 0.59 -0.15 0.28 0.00 -0.02 0.01 -0.00 0.00 0.00 0.07 -0.07 0.03 -0.01 -0.00 -0.01 0.11 0.00 -0.09 -0.00 -0.00 0.00 0.04 0.02 -0.02 0.00 -0.01 -0.00 -0.05 -0.01 0.01 0.09 0.08 -0.06 0.02 0.05 -0.03 -0.01 0.03 0.00 -0.48 -0.46 0.08 0.03 0.01 -0.01 -0.20 0.17 0.15 0.00 -0.12 -0.02 0.00 0.00 -0.00 -0.02 -0.02 0.02 -0.00 -0.01 -0.02 -0.02 -0.00 -0.01 0.53 -0.14 0.25 0.06 0.10 -0.06 0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 0.06 -0.06 -0.08 0.00 -0.01 0.01 -0.05 0.05 -0.01 0.01 0.00 0.00 -0.10 0.01 -0.00 0.01 0.01 -0.06 -0.04 -0.09 -0.07 -0.00 0.00 0.01 -0.05 0.04 -0.13 0.00 -0.02 0.01 -0.14 0.11 -0.13 0.10 0.19 -0.03 0.01 -0.05 0.03 0.33 0.32 -0.32 -0.42 0.54 -0.22 0.00 0.00 0.00 0.01 -0.05 -0.03 -0.02 -0.03 0.02 -0.01 0.01 0.03 0.29 0.13 -0.27 -0.04 -0.19 -0.29 -0.14 0.13 0.18 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.01 0.01 -0.15 0.02 0.00 0.00 -0.00 -0.00 -0.08 -0.15 -0.10 0.00 -0.01 -0.03 0.14 -0.09 0.29 -0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.01 0.03 0.02 0.00 -0.01 0.00 0.03 0.03 -0.03 -0.05 0.06 -0.03 -0.01 -0.04 -0.01 -0.10 0.41 0.32 0.18 0.32 -0.18 0.01 -0.01 -0.03 -0.18 -0.13 0.20 0.02 0.15 0.22 -0.11 0.11 0.14 -0.01 0.00 -0.00 0.06 -0.07 0.01 -0.04 -0.02 -0.02 0.43 -0.05 -0.00 0.06 0.03 0.09 0.20 0.42 0.31 0.00 -0.00 -0.02 0.10 -0.09 0.25 -0.00 0.01 -0.01 0.04 -0.04 0.04 -0.05 -0.05 0.03 0.00 -0.01 0.01 0.09 0.09 -0.09 -0.13 0.15 -0.07 -0.00 -0.02 -0.01 -0.02 0.21 0.18 0.07 0.14 -0.09 -0.02 0.00 0.04 0.39 0.16 -0.34 -0.07 -0.20 -0.33 0.12 -0.12 -0.16 -0.02 0.01 -0.01 0.15 -0.15 0.01 -0.03 -0.02 -0.01 0.32 -0.04 0.00 0.11 0.05 0.17 0.15 0.33 0.24 -0.00 0.00 0.03 -0.11 0.11 -0.29 0.00 0.00 0.00 -0.01 0.01 -0.01 0.02 -0.01 -0.02 0.00 -0.00 0.00 0.01 0.01 -0.01 -0.02 0.02 -0.01 -0.00 0.00 0.00 -0.02 -0.06 -0.06 0.01 -0.03 0.03 -0.01 0.00 0.01 0.15 0.08 -0.14 -0.02 -0.08 -0.13 -0.14 0.16 0.20 0.00 -0.00 0.01 -0.04 0.06 -0.02 -0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.02 0.00 -0.07 0.00 0.01 0.02 0.00 0.01 -0.03 0.11 -0.18 0.39 -0.00 0.03 -0.02 0.20 -0.16 0.23 -0.17 -0.30 0.09 0.00 -0.01 0.01 0.08 0.08 -0.07 -0.12 0.12 -0.08 0.00 0.03 0.01 0.07 -0.36 -0.32 -0.13 -0.25 0.15 0.00 -0.00 0.00 -0.02 0.02 -0.00 0.00 0.00 0.00 -0.11 0.12 0.15 -0.03 0.01 -0.02 0.31 -0.30 0.04 0.00 0.00 0.00 -0.04 -0.00 0.01 0.22 0.11 0.36 -0.03 -0.03 -0.07 0.00 0.00 -0.02 0.09 -0.14 0.30 0.01 -0.03 0.02 -0.25 0.18 -0.26 0.17 0.40 -0.05 -0.00 0.00 -0.00 -0.04 -0.03 0.03 0.05 -0.05 0.05 0.00 0.02 0.00 0.04 -0.17 -0.15 -0.05 -0.13 0.08 0.01 0.00 -0.01 -0.11 -0.02 0.08 0.02 0.04 0.07 0.06 -0.06 -0.08 -0.04 0.01 -0.02 0.38 -0.32 0.02 0.01 0.01 0.01 -0.17 0.01 0.01 0.24 0.12 0.41 -0.10 -0.19 -0.17 -0.00 -0.00 0.01 -0.04 0.08 -0.15 -0.01 0.03 -0.01 0.23 -0.17 0.23 -0.15 -0.36 0.05 0.00 -0.01 0.01 0.05 0.05 -0.05 -0.09 0.08 -0.07 -0.00 -0.01 -0.01 -0.01 0.09 0.08 0.03 0.04 -0.02 0.00 0.00 0.00 -0.03 -0.06 -0.07 0.01 0.00 -0.00 0.01 -0.03 0.04 -0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.03 -0.04 -0.01 0.05 -0.02 -0.01 0.02 -0.03 -0.02 -0.35 0.38 0.27 0.00 -0.00 0.00 0.03 0.04 0.00 -0.06 0.02 -0.04 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.04 0.02 -0.02 0.02 0.03 -0.03 -0.36 -0.48 0.51 0.01 -0.02 -0.04 -0.00 -0.00 -0.00 0.02 0.04 0.04 -0.00 -0.00 -0.00 0.03 -0.03 0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.02 -0.00 -0.00 0.03 -0.03 -0.02 -0.48 0.53 0.35 0.00 -0.00 0.00 0.02 0.04 0.00 -0.06 0.02 -0.05 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 -0.00 -0.02 -0.02 0.02 0.27 0.35 -0.39 -0.01 0.02 0.04 0.01 0.01 0.02 -0.12 -0.22 -0.24 0.04 0.02 -0.02 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.02 0.03 0.05 -0.05 0.02 0.01 -0.00 0.08 0.06 -0.04 0.05 0.01 0.84 -0.32 -0.16 -0.00 0.00 0.00 0.03 -0.03 -0.02 -0.01 -0.00 -0.00 0.04 0.06 0.00 0.03 -0.01 0.03 0.00 0.00 -0.00 0.01 -0.01 0.00 -0.08 -0.04 0.05 -0.00 -0.00 0.00 0.03 0.04 -0.05 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.02 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.04 0.05 0.09 -0.01 0.00 0.00 0.00 0.01 0.01 0.06 -0.08 -0.02 0.11 -0.04 -0.02 -0.00 0.00 0.00 0.04 -0.04 -0.03 0.01 -0.00 0.01 -0.00 -0.02 0.00 -0.16 0.04 -0.13 -0.04 -0.03 0.03 -0.09 0.06 -0.01 0.74 0.36 -0.46 -0.00 -0.00 0.00 0.02 0.02 -0.03 -0.00 -0.00 0.00 -0.02 -0.03 -0.04 0.35 0.58 0.61 -0.08 -0.06 0.03 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.01 0.00 -0.00 0.04 0.03 0.06 -0.07 -0.02 0.33 -0.13 -0.07 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.02 0.00 0.01 -0.00 0.01 0.00 0.00 -0.00 0.01 -0.01 0.00 -0.05 -0.02 0.03 0.00 0.00 -0.00 -0.04 -0.05 0.06 0.00 0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.06 0.07 0.04 -0.04 0.02 -0.04 -0.12 -0.13 -0.02 0.71 -0.19 0.61 -0.01 -0.01 0.01 -0.01 0.00 0.01 0.17 0.08 -0.10 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.03 0.05 0.05 -0.01 -0.01 0.01 -0.00 0.00 -0.00 0.04 -0.02 0.02 -0.15 -0.26 -0.48 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.45 0.61 0.14 0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.13 0.16 0.00 0.02 -0.01 0.02 -0.01 -0.00 0.00 -0.03 0.02 -0.00 0.12 0.05 -0.07 0.00 0.00 -0.00 -0.02 -0.02 0.03 -0.00 0.01 0.02 0.00 0.00 0.00 -0.02 -0.02 -0.03 0.01 0.01 -0.00 -0.01 0.01 -0.01 -0.01 0.03 0.02 -0.08 -0.10 -0.20 0.00 -0.00 -0.00 0.00 0.01 0.00 0.25 -0.32 -0.06 -0.04 0.02 0.01 -0.00 0.00 0.00 0.03 -0.04 -0.02 -0.04 -0.04 -0.01 0.53 0.68 0.02 0.09 -0.05 0.09 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.03 0.01 -0.02 -0.00 -0.00 0.00 0.02 0.02 -0.03 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.03 0.04 0.04 -0.01 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.04 -0.05 0.24 0.33 0.66 0.01 -0.00 -0.00 0.01 0.02 0.02 -0.27 0.34 0.05 -0.09 0.04 0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 -0.02 -0.00 0.26 0.33 0.01 0.05 -0.02 0.05 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.02 0.02 -0.00 0.01 0.02 -0.01 -0.00 0.00 -0.00 -0.01 -0.00 0.12 0.08 -0.07 0.03 -0.03 0.04 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 -0.02 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 -0.03 -0.05 -0.02 -0.05 0.01 -0.24 0.54 0.79 0.01 0.01 -0.01 -0.01 -0.02 -0.03 -0.20 -0.14 0.11 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.00 -0.05 -0.04 0.07 0.76 0.57 0.00 -0.01 -0.00 -0.08 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.03 0.04 0.01 0.01 -0.01 -0.00 -0.02 -0.03 -0.23 -0.16 0.13 0.45 -0.49 0.67 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.07 -0.05 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.03 0.03 -0.04 0.02 -0.02 -0.04 0.00 -0.00 0.00 0.01 0.01 0.00 -0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 0.00 -0.00 -0.00 -0.04 -0.03 0.02 0.02 0.05 0.08 0.67 0.46 -0.37 0.15 -0.16 0.22 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.02 0.21 0.16 -0.01 0.01 0.00 -0.03 0.01 0.00 -0.01 0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 0.00 0.01 0.00 0.04 -0.09 -0.13 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.05 0.03 -0.01 0.79 -0.58 0.16 0.06 0.06 -0.05 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 298.150 1.00000 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 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 126.07395 1345.20505 1901.05517 2119.84561 0.99993 -0.01163 -0.00331 0.01174 0.99933 0.03469 0.00291 -0.03473 0.99939 asymmetric 1 0.06439 0.04556 0.04086 1.34161 0.94934 0.85136 462361.7 60.80 72.69 89.78 98.79 119.37 144.96 221.02 242.24 283.88 305.37 316.67 329.22 337.09 373.37 375.64 387.63 396.10 414.57 472.66 496.38 613.19 629.86 692.70 724.72 746.57 825.26 852.81 892.52 989.92 1024.67 1114.81 1186.50 1214.58 1337.03 1434.27 1506.94 2359.29 2372.88 2383.76 2409.57 2437.43 2456.71 2477.03 4481.20 4659.17 4902.81 4933.96 5042.60 5122.68 5258.26 5294.27 5343.78 5581.99 5588.83 5591.42 5592.11 5604.33 0.176104 0.192983 0.193928 0.133004 -535.147315 -535.130436 -535.129492 -535.190416 121.099 57.111 128.225 0.000 0.000 0.000 0.889 2.981 40.409 0.889 2.981 30.073 119.321 51.149 57.743 1 0.595 1.980 5.150 2 0.595 1.977 4.797 3 0.597 1.972 4.380 4 0.598 1.969 4.191 5 0.600 1.961 3.819 6 0.604 1.949 3.440 7 0.619 1.899 2.627 8 0.625 1.881 2.454 9 0.637 1.844 2.158 10 0.643 1.822 2.024 11 0.647 1.810 1.958 12 0.651 1.797 1.888 13 0.654 1.788 1.846 14 0.668 1.747 1.665 15 0.669 1.744 1.655 16 0.674 1.729 1.600 17 0.677 1.719 1.563 18 0.685 1.696 1.485 19 0.712 1.619 1.267 20 0.723 1.585 1.189 21 0.788 1.413 0.871 22 0.798 1.388 0.834 23 0.838 1.291 0.706 24 0.859 1.242 0.649 25 0.874 1.208 0.613 26 0.930 1.088 0.497 27 0.950 1.047 0.462 28 0.980 0.989 0.416 0.664508e-61 -61.177500 -140.866399 0.667979e+20 19.824763 45.648203 0.143291e-74 -74.843781 -172.334175 1 0.489515e+01 0.689766 1.588245 2 0.409126e+01 0.611857 1.408853 3 0.330834e+01 0.519610 1.196447 4 0.300412e+01 0.477718 1.099986 5 0.248106e+01 0.394638 0.908687 6 0.203663e+01 0.308912 0.711297 7 0.131859e+01 0.120110 0.276563 8 0.119758e+01 0.078306 0.180306 9 0.101160e+01 0.005009 0.011534 10 0.934951e+00 -0.029211 -0.067261 11 0.898661e+00 -0.046404 -0.106849 12 0.861214e+00 -0.064889 -0.149412 13 0.839075e+00 -0.076199 -0.175455 14 0.748650e+00 -0.125721 -0.289483 15 0.743550e+00 -0.128690 -0.296320 16 0.717543e+00 -0.144152 -0.331923 17 0.700091e+00 -0.154846 -0.356546 18 0.664352e+00 -0.177602 -0.408943 19 0.569279e+00 -0.244675 -0.563385 20 0.536511e+00 -0.270422 -0.622669 21 0.410047e+00 -0.387167 -0.891484 22 0.395582e+00 -0.402763 -0.927397 23 0.346951e+00 -0.459732 -1.058572 24 0.325211e+00 -0.487835 -1.123282 25 0.311392e+00 -0.506692 -1.166701 26 0.267372e+00 -0.572884 -1.319115 27 0.253798e+00 -0.595511 -1.371215 28 0.235661e+00 -0.627713 -1.445363 0.144039e+07 6.158481 14.180427 1 0.542062e+01 0.734049 1.690210 2 0.462170e+01 0.664802 1.530763 3 0.384591e+01 0.584999 1.347011 4 0.354545e+01 0.549671 1.265665 5 0.303094e+01 0.481578 1.108873 6 0.259711e+01 0.414490 0.954399 7 0.191021e+01 0.281080 0.647211 8 0.179777e+01 0.254734 0.586547 9 0.162842e+01 0.211767 0.487611 10 0.156025e+01 0.193195 0.444847 11 0.152839e+01 0.184235 0.424217 12 0.149584e+01 0.174884 0.402685 13 0.147675e+01 0.169308 0.389846 14 0.140027e+01 0.146210 0.336662 15 0.139603e+01 0.144894 0.333631 16 0.137457e+01 0.138166 0.318139 17 0.136031e+01 0.133637 0.307710 18 0.133148e+01 0.124336 0.286293 19 0.125768e+01 0.099570 0.229269 20 0.123338e+01 0.091096 0.209757 21 0.114664e+01 0.059426 0.136833 22 0.113756e+01 0.055975 0.128887 23 0.110858e+01 0.044769 0.103084 24 0.109646e+01 0.039992 0.092085 25 0.108904e+01 0.037043 0.085294 26 0.106700e+01 0.028164 0.064850 27 0.106073e+01 0.025603 0.058954 28 0.105275e+01 0.022327 0.051409 0.100000e+01 0.000000 0.000000 0.556406e+08 7.745392 17.834424 0.833469e+06 5.920889 13.633351 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5158 -1.5322 0.3379 3.8500 -39.7367 -39.8145 -47.0027 -4.2873 -1.7139 5.8974 2.4479 2.3701 -4.8181 -4.2873 -1.7139 5.8974 -5.2826 -6.7200 6.3791 -18.9082 -29.5361 22.8518 -17.2113 8.7581 -20.7416 -5.5459 -682.6926 -478.5007 -399.8398 -16.7556 -17.0484 -20.7326 22.0830 -2.1451 52.7185 -198.1787 -218.5727 -111.5684 -9.5168 6.8138 -17.7134 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3234195 2.971E-9 1.312E-5 0.1761043 0.1929833 -535.1304362 -535.129492 -535.1904156 -0.8472971,5.0133003,-4.1660032,3.2111967,2.9393057,0.278972 C01 [X(H14O7)] -1.0713902 1.0372456 -0.2656972 -0.7013489 -0.0467446 -0.165751 -0.0640657 -0.8117562 0.0959176 -0.214023 0.1324321 -0.6421027 0.5988841 -0.0256021 0.2777562 -0.0210663 0.2718883 -0.0694522 0.2892448 -0.0908023 0.4805728 0.2695366 0.021347 0.0095225 0.0448618 0.2631335 -0.0577205 0.0489998 -0.0966375 0.2813648 0.3422276 -0.001532 0.0117676 0.0116732 0.2735545 -0.0308006 0.0479914 0.0182758 0.1802164 -0.77029 0.0873037 -0.0019406 0.0746063 -0.8400229 -0.0340763 -0.01214 -0.0221901 -0.6581253 0.3377895 -0.0128415 0.0765092 0.0128024 0.2648199 0.0581335 0.0634189 0.0109435 0.5119464 -0.6419303 0.043371 0.0477173 0.0062582 -0.8907026 -0.0518984 0.0423654 -0.0093173 -0.6795583 0.2446315 -0.0059894 -0.0631085 0.0329889 0.2914275 0.0267123 -0.0754226 -0.0027947 0.2650938 0.3664646 0.1569919 -0.0626646 0.1274389 0.5039482 -0.0500554 -0.0351304 -0.0097322 0.2892403 0.2393399 0.0547323 -0.0240667 0.0421633 0.8862911 0.0410193 -0.0134786 0.0514771 0.2690589 -0.9047849 -0.055589 0.098292 -0.0842449 -0.9757482 -0.0895989 0.0633223 -0.151936 -0.510121 0.4850054 0.3329795 0.0329978 0.3378524 0.8968117 0.0386545 0.0564076 0.0487657 0.2212124 -0.7165953 -0.0690776 -0.0692726 -0.0662439 -0.9481782 0.0353841 -0.0586715 0.0156376 -0.7685473 0.5252743 -0.1237576 0.046826 -0.1464649 0.3274929 0.0171594 0.0768476 0.0127249 0.2935893 0.2481417 -0.0426499 -0.0008457 -0.0172514 0.389193 -0.1590257 -0.0356622 -0.1772687 0.6679431 -0.6450158 0.2533485 -0.1238301 0.1948211 -0.7851863 0.042372 -0.0730951 0.0234884 -0.765637 0.2663814 -0.0773131 0.0862507 -0.0213862 0.2526613 0.0291235 0.0574639 0.0624325 0.2645022 0.4596332 -0.31828 0.0702573 -0.3004815 0.666821 -0.0153067 0.043613 -0.0039496 0.2868051 -0.829989 0.1544788 0.1397074 0.1189387 -0.7812069 0.0021163 0.0939286 -0.0018663 -0.8117727 0.6082236 -0.2680614 -0.3347361 -0.2727445 0.4540248 0.1981488 -0.3560159 0.2163682 0.5334446 0.2184206 -0.0571146 -0.051388 -0.0104558 0.2907336 -0.0268065 -0.0099641 -0.0260512 0.2908741 60.8126|-0.9449732|65.4862389|1.063941|-1.0721996|59.0375501 0.000008965 -0.000023623 -0.000005949 0.000001150 0.000026613 -0.000001231 -0.000009668 -0.000000211 0.000006947 0.000004484 -0.000011718 0.000005091 -0.000003748 -0.000002329 -0.000009145 -0.000014070 -0.000006236 -0.000003315 -0.000007032 0.000019234 0.000012660 0.000003668 -0.000008082 0.000003452 0.000006262 -0.000009015 0.000001789 -0.000001393 0.000007763 -0.000008015 -0.000012510 0.000039058 -0.000000954 -0.000008555 -0.000029387 -0.000014144 -0.000001682 0.000002168 0.000006458 -0.000001327 -0.000002505 0.000000419 0.000036413 0.000012937 -0.000005625 -0.000021539 -0.000011343 -0.000022323 -0.000000072 0.000006554 0.000011448 0.000002162 0.000007509 0.000015280 0.000010589 0.000000689 0.000020567 0.000022579 -0.000022806 -0.000005405 -0.000014676 0.000004729 -0.000008004 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:-1.537,2.1445,-1.1269;-.8799,2.2532,-.4058;-2.2714,2.7278,-.9157;2.5664,1.1243,-1.4478;-1.0407,-.4373,1.6453;-1.4712,-.5708,.7843;-1.7136,-.5654,-1.1532;-2.4219,-.942,-1.6832;-.5577,.4009,1.5386;-1.7439,.4112,-1.2809;2.2317,.7665,-.6209;1.8495,-.1294,-.8335;1.0049,-1.5431,-1.0919;.0716,-1.3091,-1.2314;1.0153,-2.0448,-.2514;.785,-2.4626,1.5075;.5066,-3.2775,1.9331;.1141,-1.7784,1.7311;.3758,1.9468,.823;1.1382,1.5655,.3019;.7502,2.5773,1.4453; Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.537,2.1445,-1.1269;-.8799,2.2532,-.4058;-2.2714,2.7278,-.9157;2.5664,1.1243,-1.4478;-1.0407,-.4373,1.6453;-1.4712,-.5708,.7843;-1.7136,-.5654,-1.1532;-2.4219,-.942,-1.6832;-.5577,.4009,1.5386;-1.7439,.4112,-1.2809;2.2317,.7665,-.6209;1.8495,-.1294,-.8335;1.0049,-1.5431,-1.0919;.0716,-1.3091,-1.2314;1.0153,-2.0448,-.2514;.785,-2.4626,1.5075;.5066,-3.2775,1.9331;.1141,-1.7784,1.7311;.3758,1.9468,.823;1.1382,1.5655,.3019;.7502,2.5773,1.4453; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 7H2O-solo/ CONF34 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 389.1557991000 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) -0.0177279589 0.000000 0.981641 0.000000 0.961330 1.556157 0.000000 4.240466 3.773185 5.124292 0.000000 3.820565 3.386919 4.253356 5.001679 0.000000 3.321066 3.120987 3.796144 4.915086 0.971837 0.000000 2.715705 3.032778 3.348471 4.610841 2.881086 1.952608 0.000000 3.258654 3.770774 3.752184 5.404439 3.638897 2.670278 0.961520 0.000000 3.332279 2.704722 3.791446 4.382035 0.973177 1.532144 3.084689 3.957098 0.000000 1.752386 2.214782 2.403799 4.372057 3.126793 2.302945 0.985307 1.566088 3.058858 0.000000 4.044502 3.455219 4.920520 0.961123 4.158526 4.180270 4.197871 5.069819 3.546594 4.045609 0.000000 4.089612 3.648166 5.015172 1.569403 3.820028 3.720161 3.603847 4.430241 3.420975 3.661245 0.996901 0.000000 4.478915 4.293570 5.385678 3.111221 3.591608 3.255320 2.889636 3.529041 3.624971 3.377987 2.657180 1.666883 0.000000 3.811242 3.778443 4.678186 3.491779 3.205069 2.643570 1.935448 2.560509 3.315547 2.501520 3.057245 2.170498 0.972318 0.000000 4.983047 4.699803 5.832769 3.725672 3.226257 3.070574 3.232435 3.883359 3.414657 3.834666 3.085359 2.168783 0.978917 1.546686 0.000000 5.792807 5.354511 6.492566 4.977247 2.730209 3.031931 4.113564 4.772515 3.162787 4.735888 4.129160 3.472376 2.765986 3.056285 1.822435 0.000000 6.552639 6.162831 7.203877 5.920213 3.247087 3.543688 4.670077 5.206540 3.849469 5.385179 5.084534 4.400915 3.522366 3.752007 2.559347 0.960559 0.000000 5.126663 4.669834 5.744690 4.954220 1.771854 2.206352 3.623621 4.334532 2.288539 4.161484 4.061058 3.508249 2.969513 2.999673 2.193916 0.983986 1.562738 0.000000 2.738598 1.783393 3.262028 3.260599 2.892451 3.122651 3.818568 4.738472 1.942543 3.358177 2.631042 3.037473 4.030072 3.861814 4.182812 4.480894 5.342473 3.843131 0.000000 3.087661 2.246474 3.802548 2.301171 3.250164 3.406706 3.845831 4.785656 2.400478 3.484849 1.638756 2.160421 3.409272 3.428069 3.654471 4.219413 5.149151 3.777905 0.999165 0.000000 3.469106 2.487701 3.837600 3.712069 3.512115 3.909209 4.764290 5.677602 2.540935 4.283050 3.121405 3.705069 4.845563 4.767504 4.930806 5.040395 5.880101 4.411131 0.961767 1.575384 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.7895,-.5753,-.3084;-2.4235,.0331,.3694;-3.504,-1.0579,.1167;-.5,2.8862,-1.1787;.5159,-1.2152,1.4976;.2109,-1.6139,.6655;-.48,-1.7245,-1.1574;-.5701,-2.4892,-1.7333;-.0781,-.4549,1.625;-1.3888,-1.3897,-.976;-.0519,2.3967,-.4835;.5309,1.7277,-.9379;1.3866,.443,-1.567;.7986,-.3314,-1.5702;2.0908,.221,-.9243;2.9172,-.2475,.631;3.6636,-.8277,.801;2.141,-.635,1.0951;-1.3184,1.0173,1.3647;-.8669,1.6175,.7057;-1.5443,1.5587,2.1268; 1.3416105 0.9493366 0.8513550 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 3.03D-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 -535.323419536215 -535.323419536 1 5.336117247186e+02 -2.044856365003e+03 5.867831496067e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT35.400S Mon Apr 24 09:41:16 2023 -19.14350 -19.14287 -19.14103 -19.12217 -19.11237 -19.11204 -19.10498 -1.04098 -1.03187 -1.02354 -1.01073 -1.00847 -0.99551 -0.98748 -0.56782 -0.55832 -0.54812 -0.53332 -0.53171 -0.52332 -0.51437 -0.44900 -0.43401 -0.41102 -0.39907 -0.38749 -0.38367 -0.35829 -0.34233 -0.34153 -0.33287 -0.32207 -0.31262 -0.30663 -0.30255 -0.00571 0.02612 0.03441 0.04798 0.05277 0.09126 0.10199 0.10897 0.11899 0.12252 0.12643 0.13361 0.14994 0.15358 0.16565 0.17103 0.17778 0.19111 0.19495 0.20256 0.20892 0.22104 0.22269 0.23025 0.23894 0.24835 0.25145 0.26058 0.26415 0.27172 0.28089 0.28185 0.29828 0.30413 0.31489 0.32889 0.35227 0.35699 0.36594 0.42356 0.43568 0.48997 0.49284 0.50365 0.51279 0.52440 0.53734 0.55050 0.56347 0.57532 0.58090 0.59345 0.61988 0.63147 0.63893 0.64498 0.90779 0.92667 0.93891 0.97486 0.97887 0.99681 1.00289 1.01461 1.01883 1.02765 1.03221 1.04230 1.05200 1.06234 1.06797 1.07556 1.08162 1.09752 1.10453 1.10480 1.12649 1.21371 1.22790 1.24965 1.25915 1.26757 1.28602 1.30470 1.32508 1.34216 1.34561 1.36677 1.37662 1.38819 1.39936 1.41454 1.44751 1.45238 1.46131 1.49982 1.50855 1.54860 1.56801 1.58579 1.60560 1.61470 1.61674 1.67396 1.68078 1.70005 1.71741 1.77278 1.78462 1.80027 1.83182 1.84080 2.00240 2.01418 2.02849 2.03456 2.04170 2.16968 2.21799 2.26750 2.29623 2.31141 2.31355 2.32323 2.36765 2.41708 2.46376 2.47328 2.47884 2.49692 2.51442 2.62829 2.64357 2.67470 2.69626 2.71598 2.73923 2.76840 2.78748 2.84263 3.06296 3.07240 3.09355 3.10351 3.11198 3.12399 3.13267 3.13577 3.14205 3.15069 3.16024 3.19401 3.20260 3.21235 3.29051 3.30206 3.31044 3.31553 3.32990 3.35926 3.38260 3.67431 3.67487 3.69055 3.71170 3.71831 3.74772 3.77307 3.88319 3.88894 3.90291 3.91617 3.92751 3.93880 3.93922 4.95827 4.97640 4.98865 4.99929 5.01004 5.01746 5.06100 5.36371 5.36826 5.38124 5.40797 5.42469 5.46730 5.48368 5.63590 5.64622 5.66068 5.66881 5.68626 5.69993 5.73183 49.85116 49.87161 49.89383 49.89957 49.92326 49.93946 49.96146 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 -0.645691 0.376871 0.272966 0.268413 -0.613071 0.310334 -0.723175 0.300885 0.340549 0.389511 -0.684787 0.402035 -0.652338 0.346406 0.357461 -0.678420 0.276540 0.380242 -0.755568 0.433058 0.297779 0.00000 -3.5158 -1.5322 0.3379 3.8500 -39.7367 -39.8145 -47.0027 -4.2873 -1.7139 5.8974 2.4479 2.3701 -4.8181 -4.2873 -1.7139 5.8974 -5.2826 -6.7200 6.3791 -18.9082 -29.5361 22.8518 -17.2113 8.7581 -20.7416 -5.5459 -682.6927 -478.5008 -399.8398 -16.7556 -17.0484 -20.7326 22.0830 -2.1451 52.7185 -198.1788 -218.5727 -111.5684 -9.5168 6.8138 -17.7134 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTILLA LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF34 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3234195 RMSD=2.236e-09 Dipole=-1.0713903,1.0372455,-0.265697 Quadrupole=-0.8472975,5.0133001,-4.1660026,3.2111964,2.939305,0.278972 PG=C01 [X(H14O7)] 0 -1.5370418147 2.1444609477 -1.1268642605 0 -0.8799201872 2.253162519 -0.4057576676 0 -2.2714409772 2.7277536273 -0.9157161111 0 2.5663601437 1.1243368788 -1.4477887675 0 -1.040696108 -0.4372758796 1.6453176334 0 -1.4712498361 -0.5707606874 0.7843453358 0 -1.713585505 -0.5653718529 -1.1531583646 0 -2.4218988655 -0.9420151271 -1.6832084294 0 -0.5577496709 0.4008505503 1.5386367943 0 -1.7439052986 0.4111548621 -1.2808563693 0 2.2316712282 0.7664761246 -0.6209416833 0 1.8494825241 -0.1293756992 -0.833527932 0 1.0049382498 -1.543057376 -1.0918850132 0 0.0715507729 -1.3090987283 -1.231363845 0 1.0152873881 -2.0448027984 -0.2513957189 0 0.7849964596 -2.4625888985 1.5074929046 0 0.5065893865 -3.2774629987 1.9331018668 0 0.114119784 -1.7783630136 1.7310709225 0 0.3757779334 1.9467666333 0.822995872 0 1.1382414423 1.5654529784 0.3018626046 0 0.7501854437 2.5773023791 1.4452819563 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.537,2.1445,-1.1269;-.8799,2.2532,-.4058;-2.2714,2.7278,-.9157;2.5664,1.1243,-1.4478;-1.0407,-.4373,1.6453;-1.4712,-.5708,.7843;-1.7136,-.5654,-1.1532;-2.4219,-.942,-1.6832;-.5577,.4009,1.5386;-1.7439,.4112,-1.2809;2.2317,.7665,-.6209;1.8495,-.1294,-.8335;1.0049,-1.5431,-1.0919;.0716,-1.3091,-1.2314;1.0153,-2.0448,-.2514;.785,-2.4626,1.5075;.5066,-3.2775,1.9331;.1141,-1.7784,1.7311;.3758,1.9468,.823;1.1382,1.5655,.3019;.7502,2.5773,1.4453; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 7H2O-solo/ CONF34 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 389.1557991000 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) -0.0177279589 0.000000 0.981641 0.000000 0.961330 1.556157 0.000000 4.240466 3.773185 5.124292 0.000000 3.820565 3.386919 4.253356 5.001679 0.000000 3.321066 3.120987 3.796144 4.915086 0.971837 0.000000 2.715705 3.032778 3.348471 4.610841 2.881086 1.952608 0.000000 3.258654 3.770774 3.752184 5.404439 3.638897 2.670278 0.961520 0.000000 3.332279 2.704722 3.791446 4.382035 0.973177 1.532144 3.084689 3.957098 0.000000 1.752386 2.214782 2.403799 4.372057 3.126793 2.302945 0.985307 1.566088 3.058858 0.000000 4.044502 3.455219 4.920520 0.961123 4.158526 4.180270 4.197871 5.069819 3.546594 4.045609 0.000000 4.089612 3.648166 5.015172 1.569403 3.820028 3.720161 3.603847 4.430241 3.420975 3.661245 0.996901 0.000000 4.478915 4.293570 5.385678 3.111221 3.591608 3.255320 2.889636 3.529041 3.624971 3.377987 2.657180 1.666883 0.000000 3.811242 3.778443 4.678186 3.491779 3.205069 2.643570 1.935448 2.560509 3.315547 2.501520 3.057245 2.170498 0.972318 0.000000 4.983047 4.699803 5.832769 3.725672 3.226257 3.070574 3.232435 3.883359 3.414657 3.834666 3.085359 2.168783 0.978917 1.546686 0.000000 5.792807 5.354511 6.492566 4.977247 2.730209 3.031931 4.113564 4.772515 3.162787 4.735888 4.129160 3.472376 2.765986 3.056285 1.822435 0.000000 6.552639 6.162831 7.203877 5.920213 3.247087 3.543688 4.670077 5.206540 3.849469 5.385179 5.084534 4.400915 3.522366 3.752007 2.559347 0.960559 0.000000 5.126663 4.669834 5.744690 4.954220 1.771854 2.206352 3.623621 4.334532 2.288539 4.161484 4.061058 3.508249 2.969513 2.999673 2.193916 0.983986 1.562738 0.000000 2.738598 1.783393 3.262028 3.260599 2.892451 3.122651 3.818568 4.738472 1.942543 3.358177 2.631042 3.037473 4.030072 3.861814 4.182812 4.480894 5.342473 3.843131 0.000000 3.087661 2.246474 3.802548 2.301171 3.250164 3.406706 3.845831 4.785656 2.400478 3.484849 1.638756 2.160421 3.409272 3.428069 3.654471 4.219413 5.149151 3.777905 0.999165 0.000000 3.469106 2.487701 3.837600 3.712069 3.512115 3.909209 4.764290 5.677602 2.540935 4.283050 3.121405 3.705069 4.845563 4.767504 4.930806 5.040395 5.880101 4.411131 0.961767 1.575384 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.7895,-.5753,-.3084;-2.4235,.0331,.3694;-3.504,-1.0579,.1167;-.5,2.8862,-1.1787;.5159,-1.2152,1.4976;.2109,-1.6139,.6655;-.48,-1.7245,-1.1574;-.5701,-2.4892,-1.7333;-.0781,-.4549,1.625;-1.3888,-1.3897,-.976;-.0519,2.3967,-.4835;.5309,1.7277,-.9379;1.3866,.443,-1.567;.7986,-.3314,-1.5702;2.0908,.221,-.9243;2.9172,-.2475,.631;3.6636,-.8277,.801;2.141,-.635,1.0951;-1.3184,1.0173,1.3647;-.8669,1.6175,.7057;-1.5443,1.5587,2.1268; 1.3416105 0.9493366 0.8513550 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 3.03D-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 -535.323419536214 -535.323419536 1 5.336117247186e+02 -2.044856365003e+03 5.867831496067e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.3002 169.84 0.0283 0.000 35 36 0.68818 -535.055142633 2 Singlet-A 7.4467 166.50 0.0199 0.000 33 36 -0.32873 34 36 0.60769 3 Singlet-A 7.5805 163.56 0.0218 0.000 33 36 0.59735 34 36 0.31784 34 38 -0.11287 4 Singlet-A 7.7512 159.96 0.0387 0.000 32 36 0.65866 32 37 0.13154 5 Singlet-A 7.8333 158.28 0.0120 0.000 31 36 0.66560 31 38 0.10609 6 Singlet-A 8.0804 153.44 0.0426 0.000 29 36 -0.41382 29 37 0.13948 30 36 0.49564 31 37 0.14614 35 37 0.10216 7 Singlet-A 8.1564 152.01 0.1317 0.000 29 36 0.49507 30 36 0.40893 30 37 0.15680 35 37 0.11771 8 Singlet-A 8.1991 151.22 0.0263 0.000 33 36 0.10336 33 38 0.15264 33 39 0.13064 34 36 0.13448 34 38 0.39237 34 39 0.28694 34 40 -0.16138 35 37 -0.19784 35 38 -0.25225 35 39 -0.12799 9 Singlet-A 8.2187 150.86 0.0100 0.000 30 36 -0.13659 34 37 0.10754 34 38 0.11783 34 39 0.11452 35 37 0.63586 10 Singlet-A 8.3703 148.12 0.0055 0.000 33 37 -0.35683 34 37 0.57618 11 Singlet-A 8.4213 147.23 0.0355 0.000 34 38 0.25702 35 38 0.59289 35 40 -0.11474 12 Singlet-A 8.5411 145.16 0.0006 0.000 33 37 0.55479 34 37 0.35641 34 38 -0.13435 13 Singlet-A 8.5774 144.55 0.0349 0.000 32 36 -0.11168 32 37 0.28306 32 38 -0.17251 32 39 0.22608 32 40 0.11812 33 37 0.13149 33 38 0.36000 34 38 -0.10364 34 39 0.10244 35 38 0.13638 35 39 0.28990 14 Singlet-A 8.6506 143.32 0.0044 0.000 32 36 0.12669 32 37 -0.35825 32 38 0.16326 32 39 -0.12156 33 37 -0.14936 33 38 0.42065 33 39 0.17967 34 38 -0.22714 15 Singlet-A 8.7185 142.21 0.0038 0.000 28 36 0.24063 32 37 -0.34123 33 38 -0.18237 33 39 -0.13360 34 38 0.17312 34 39 0.10587 35 39 0.42123 16 Singlet-A 8.7544 141.62 0.0073 0.000 28 36 0.57923 35 39 -0.28868 17 Singlet-A 8.8340 140.35 0.0105 0.000 28 36 -0.16741 29 36 0.11396 29 37 0.11795 30 36 -0.12205 31 37 0.40011 32 37 -0.19685 32 38 -0.21980 32 39 0.21497 32 40 0.15209 35 39 -0.23735 18 Singlet-A 8.8576 139.97 0.0148 0.000 29 36 0.13597 29 37 0.13408 30 37 -0.15585 31 36 0.10544 31 37 0.42959 32 37 0.22766 32 38 0.20658 32 39 -0.18457 32 40 -0.15729 35 39 0.20611 19 Singlet-A 8.9028 139.26 0.0087 0.000 33 38 -0.16627 34 38 -0.29494 34 39 0.53656 35 38 0.11929 35 40 0.14405 20 Singlet-A 8.9748 138.15 0.0117 0.000 28 36 -0.10914 29 36 0.15074 29 38 -0.16407 30 37 -0.21875 31 37 -0.12557 31 38 0.45664 31 40 0.19547 35 40 0.21665 PT1702.400S Mon Apr 24 09:44:50 2023 -19.14350 -19.14287 -19.14103 -19.12217 -19.11237 -19.11204 -19.10498 -1.04098 -1.03187 -1.02354 -1.01073 -1.00847 -0.99551 -0.98748 -0.56782 -0.55832 -0.54812 -0.53332 -0.53171 -0.52332 -0.51437 -0.44900 -0.43401 -0.41102 -0.39907 -0.38749 -0.38367 -0.35829 -0.34233 -0.34153 -0.33287 -0.32207 -0.31262 -0.30663 -0.30255 -0.00571 0.02612 0.03441 0.04798 0.05277 0.09126 0.10199 0.10897 0.11899 0.12252 0.12643 0.13361 0.14994 0.15358 0.16565 0.17103 0.17778 0.19111 0.19495 0.20256 0.20892 0.22104 0.22269 0.23025 0.23894 0.24835 0.25145 0.26058 0.26415 0.27172 0.28089 0.28185 0.29828 0.30413 0.31489 0.32889 0.35227 0.35699 0.36594 0.42356 0.43568 0.48997 0.49284 0.50365 0.51279 0.52440 0.53734 0.55050 0.56347 0.57532 0.58090 0.59345 0.61988 0.63147 0.63893 0.64498 0.90779 0.92667 0.93891 0.97486 0.97887 0.99681 1.00289 1.01461 1.01883 1.02765 1.03221 1.04230 1.05200 1.06234 1.06797 1.07556 1.08162 1.09752 1.10453 1.10480 1.12649 1.21371 1.22790 1.24965 1.25915 1.26757 1.28602 1.30470 1.32508 1.34216 1.34561 1.36677 1.37662 1.38819 1.39936 1.41454 1.44751 1.45238 1.46131 1.49982 1.50855 1.54860 1.56801 1.58579 1.60560 1.61470 1.61674 1.67396 1.68078 1.70005 1.71741 1.77278 1.78462 1.80027 1.83182 1.84080 2.00240 2.01418 2.02849 2.03456 2.04170 2.16968 2.21799 2.26750 2.29623 2.31141 2.31355 2.32323 2.36765 2.41708 2.46376 2.47328 2.47884 2.49692 2.51442 2.62829 2.64357 2.67470 2.69626 2.71598 2.73923 2.76840 2.78748 2.84263 3.06296 3.07240 3.09355 3.10351 3.11198 3.12399 3.13267 3.13577 3.14205 3.15069 3.16024 3.19401 3.20260 3.21235 3.29051 3.30206 3.31044 3.31553 3.32990 3.35926 3.38260 3.67431 3.67487 3.69055 3.71170 3.71831 3.74772 3.77307 3.88319 3.88894 3.90291 3.91617 3.92751 3.93880 3.93922 4.95827 4.97640 4.98865 4.99929 5.01004 5.01746 5.06100 5.36371 5.36826 5.38124 5.40797 5.42469 5.46730 5.48368 5.63590 5.64622 5.66068 5.66881 5.68626 5.69993 5.73183 49.85116 49.87161 49.89383 49.89957 49.92326 49.93946 49.96146 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 -0.645691 0.376871 0.272966 0.268413 -0.613071 0.310334 -0.723175 0.300885 0.340549 0.389511 -0.684787 0.402035 -0.652338 0.346406 0.357461 -0.678420 0.276540 0.380242 -0.755568 0.433058 0.297779 -0.00000 -3.5158 -1.5322 0.3379 3.8500 -39.7367 -39.8145 -47.0027 -4.2873 -1.7139 5.8974 2.4479 2.3701 -4.8181 -4.2873 -1.7139 5.8974 -5.2826 -6.7200 6.3791 -18.9082 -29.5361 22.8518 -17.2113 8.7581 -20.7416 -5.5459 -682.6927 -478.5008 -399.8398 -16.7556 -17.0484 -20.7326 22.0830 -2.1451 52.7185 -198.1788 -218.5727 -111.5684 -9.5168 6.8138 -17.7134 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTILLA LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF34 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3234195 RMSD=2.236e-09 PG=C01 [X(H14O7)] 0 -1.5370418147 2.1444609477 -1.1268642605 0 -0.8799201872 2.253162519 -0.4057576676 0 -2.2714409772 2.7277536273 -0.9157161111 0 2.5663601437 1.1243368788 -1.4477887675 0 -1.040696108 -0.4372758796 1.6453176334 0 -1.4712498361 -0.5707606874 0.7843453358 0 -1.713585505 -0.5653718529 -1.1531583646 0 -2.4218988655 -0.9420151271 -1.6832084294 0 -0.5577496709 0.4008505503 1.5386367943 0 -1.7439052986 0.4111548621 -1.2808563693 0 2.2316712282 0.7664761246 -0.6209416833 0 1.8494825241 -0.1293756992 -0.833527932 0 1.0049382498 -1.543057376 -1.0918850132 0 0.0715507729 -1.3090987283 -1.231363845 0 1.0152873881 -2.0448027984 -0.2513957189 0 0.7849964596 -2.4625888985 1.5074929046 0 0.5065893865 -3.2774629987 1.9331018668 0 0.114119784 -1.7783630136 1.7310709225 0 0.3757779334 1.9467666333 0.822995872 0 1.1382414423 1.5654529784 0.3018626046 0 0.7501854437 2.5773023791 1.4452819563 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.537,2.1445,-1.1269;-.8799,2.2532,-.4058;-2.2714,2.7278,-.9157;2.5664,1.1243,-1.4478;-1.0407,-.4373,1.6453;-1.4712,-.5708,.7843;-1.7136,-.5654,-1.1532;-2.4219,-.942,-1.6832;-.5577,.4009,1.5386;-1.7439,.4112,-1.2809;2.2317,.7665,-.6209;1.8495,-.1294,-.8335;1.0049,-1.5431,-1.0919;.0716,-1.3091,-1.2314;1.0153,-2.0448,-.2514;.785,-2.4626,1.5075;.5066,-3.2775,1.9331;.1141,-1.7784,1.7311;.3758,1.9468,.823;1.1382,1.5655,.3019;.7502,2.5773,1.4453; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 7H2O-solo/ CONF34 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 441 A 399 A 399 560 441 35 35 389.1557991000 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) -0.0177279589 0.000000 0.981641 0.000000 0.961330 1.556157 0.000000 4.240466 3.773185 5.124292 0.000000 3.820565 3.386919 4.253356 5.001679 0.000000 3.321066 3.120987 3.796144 4.915086 0.971837 0.000000 2.715705 3.032778 3.348471 4.610841 2.881086 1.952608 0.000000 3.258654 3.770774 3.752184 5.404439 3.638897 2.670278 0.961520 0.000000 3.332279 2.704722 3.791446 4.382035 0.973177 1.532144 3.084689 3.957098 0.000000 1.752386 2.214782 2.403799 4.372057 3.126793 2.302945 0.985307 1.566088 3.058858 0.000000 4.044502 3.455219 4.920520 0.961123 4.158526 4.180270 4.197871 5.069819 3.546594 4.045609 0.000000 4.089612 3.648166 5.015172 1.569403 3.820028 3.720161 3.603847 4.430241 3.420975 3.661245 0.996901 0.000000 4.478915 4.293570 5.385678 3.111221 3.591608 3.255320 2.889636 3.529041 3.624971 3.377987 2.657180 1.666883 0.000000 3.811242 3.778443 4.678186 3.491779 3.205069 2.643570 1.935448 2.560509 3.315547 2.501520 3.057245 2.170498 0.972318 0.000000 4.983047 4.699803 5.832769 3.725672 3.226257 3.070574 3.232435 3.883359 3.414657 3.834666 3.085359 2.168783 0.978917 1.546686 0.000000 5.792807 5.354511 6.492566 4.977247 2.730209 3.031931 4.113564 4.772515 3.162787 4.735888 4.129160 3.472376 2.765986 3.056285 1.822435 0.000000 6.552639 6.162831 7.203877 5.920213 3.247087 3.543688 4.670077 5.206540 3.849469 5.385179 5.084534 4.400915 3.522366 3.752007 2.559347 0.960559 0.000000 5.126663 4.669834 5.744690 4.954220 1.771854 2.206352 3.623621 4.334532 2.288539 4.161484 4.061058 3.508249 2.969513 2.999673 2.193916 0.983986 1.562738 0.000000 2.738598 1.783393 3.262028 3.260599 2.892451 3.122651 3.818568 4.738472 1.942543 3.358177 2.631042 3.037473 4.030072 3.861814 4.182812 4.480894 5.342473 3.843131 0.000000 3.087661 2.246474 3.802548 2.301171 3.250164 3.406706 3.845831 4.785656 2.400478 3.484849 1.638756 2.160421 3.409272 3.428069 3.654471 4.219413 5.149151 3.777905 0.999165 0.000000 3.469106 2.487701 3.837600 3.712069 3.512115 3.909209 4.764290 5.677602 2.540935 4.283050 3.121405 3.705069 4.845563 4.767504 4.930806 5.040395 5.880101 4.411131 0.961767 1.575384 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.7895,-.5753,-.3084;-2.4235,.0331,.3694;-3.504,-1.0579,.1167;-.5,2.8862,-1.1787;.5159,-1.2152,1.4976;.2109,-1.6139,.6655;-.48,-1.7245,-1.1574;-.5701,-2.4892,-1.7333;-.0781,-.4549,1.625;-1.3888,-1.3897,-.976;-.0519,2.3967,-.4835;.5309,1.7277,-.9379;1.3866,.443,-1.567;.7986,-.3314,-1.5702;2.0908,.221,-.9243;2.9172,-.2475,.631;3.6636,-.8277,.801;2.141,-.635,1.0951;-1.3184,1.0173,1.3647;-.8669,1.6175,.7057;-1.5443,1.5587,2.1268; 1.3416105 0.9493366 0.8513550 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= 1.83D-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 -535.329209288651 -535.345082329569 -0.015873040918 -535.345184499071 -0.000102169502 -535.345240739522 -0.000056240451 -535.345254460577 -0.000013721055 -535.345254633699 -0.000000173122 -535.345254682894 -0.000000049195 -535.345254686430 -0.000000003536 -535.345254686485 -0.000000000054 -535.345254686 9 5.335513931871e+02 -2.044925430206e+03 5.868907111914e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324223874 LenY= 11324028952 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT541.500S Mon Apr 24 09:45:58 2023 -19.14161 -19.14109 -19.13968 -19.12166 -19.11187 -19.11132 -19.10487 -1.03839 -1.02929 -1.02099 -1.00890 -1.00643 -0.99351 -0.98583 -0.56508 -0.55555 -0.54554 -0.53151 -0.52976 -0.52132 -0.51289 -0.44787 -0.43314 -0.41058 -0.39841 -0.38718 -0.38381 -0.35872 -0.34145 -0.34034 -0.33194 -0.32202 -0.31237 -0.30691 -0.30277 -0.00605 0.02525 0.03372 0.04660 0.05232 0.09049 0.10086 0.10899 0.11844 0.12242 0.12628 0.13368 0.14928 0.15244 0.16408 0.17002 0.17546 0.18864 0.19135 0.19938 0.20631 0.21799 0.21981 0.22646 0.23513 0.24558 0.24692 0.25818 0.26171 0.26898 0.27660 0.28010 0.29342 0.30094 0.30810 0.32304 0.34509 0.34845 0.35298 0.40317 0.42381 0.46549 0.46999 0.47712 0.48320 0.49014 0.50453 0.51542 0.52416 0.53514 0.53728 0.55776 0.56124 0.57191 0.58043 0.60393 0.61525 0.62649 0.64423 0.65788 0.66217 0.68483 0.69892 0.71210 0.72203 0.72646 0.75040 0.76688 0.77935 0.79154 0.80478 0.81416 0.82120 0.83840 0.84254 0.85429 0.85835 0.87032 0.88293 0.88534 0.89795 0.91297 0.92208 0.93476 0.94409 0.95630 0.96728 0.97065 0.98091 0.98816 0.99981 1.01245 1.02530 1.03282 1.04444 1.05304 1.06063 1.07085 1.08028 1.09587 1.09929 1.11511 1.12074 1.13457 1.14266 1.15328 1.16052 1.16853 1.17994 1.20174 1.21258 1.21706 1.23146 1.24428 1.25998 1.26506 1.27887 1.29263 1.30604 1.31363 1.32474 1.34616 1.35327 1.36339 1.37974 1.40767 1.42061 1.43480 1.46264 1.48921 1.50563 1.50962 1.52009 1.52987 1.53907 1.55241 1.57319 1.59677 1.60529 1.62382 1.65406 1.67207 1.71500 1.72399 1.74162 1.79494 1.80765 1.83883 1.89136 1.92448 1.99265 2.00998 2.02239 2.08885 2.13176 2.13802 2.16102 2.21917 2.22826 2.27048 2.29077 2.66551 2.69513 2.70321 2.71081 2.73334 2.75059 2.77230 2.80613 2.81389 2.85273 2.90171 2.91003 2.92956 2.98766 3.07766 3.10867 3.13424 3.15890 3.17474 3.18132 3.19419 3.21847 3.22556 3.26238 3.27806 3.29890 3.31790 3.32977 3.35672 3.35996 3.37570 3.39584 3.41026 3.41599 3.42239 3.43052 3.44298 3.45635 3.45920 3.46109 3.47797 3.48829 3.50132 3.51091 3.52563 3.53698 3.55575 3.59886 3.61195 3.78168 3.79639 3.80516 3.83132 3.84822 3.92074 3.95773 3.99145 4.01112 4.02681 4.03311 4.04459 4.09554 4.12256 4.14230 4.15790 4.16331 4.17251 4.20260 4.25128 4.26527 4.32074 4.32820 4.33583 4.36490 4.37550 4.37874 4.39753 4.61995 4.62492 4.63318 4.64442 4.65681 4.71465 4.75314 4.80129 4.82258 4.84223 4.85803 4.86868 4.88566 4.89246 5.05342 5.07285 5.08852 5.09265 5.11784 5.12372 5.12952 5.15170 5.15606 5.17782 5.18124 5.20079 5.23044 5.24133 5.25043 5.27234 5.28079 5.28852 5.29385 5.31496 5.34577 5.35493 5.35568 5.36782 5.39067 5.40119 5.41248 5.42009 5.44083 5.46322 5.46682 5.47130 5.49199 5.49295 5.51919 5.53057 5.56227 5.56683 5.58253 5.59676 5.60001 5.60717 5.62174 5.63135 5.65926 5.67800 5.72643 5.73965 5.76278 5.77204 5.78434 5.80760 5.81699 5.82778 5.85852 5.90846 6.90114 6.93756 6.94803 6.96075 6.97711 7.00899 7.01702 7.02632 7.03812 7.04765 7.07621 7.08463 7.10892 7.15231 14.35282 14.35336 14.35595 14.36103 14.37647 14.38961 14.39952 14.40167 14.41608 14.42117 14.42529 14.42924 14.44256 14.44289 14.44736 14.46541 14.47005 14.47151 14.48246 14.48481 14.49553 14.65035 14.65928 14.66940 14.67402 14.67885 14.69387 14.71197 15.03261 15.05117 15.05281 15.05638 15.08170 15.09468 15.10383 49.98806 50.00152 50.00864 50.01412 50.04065 50.06213 50.08175 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 -0.652738 0.409401 0.230848 0.228325 -0.637109 0.308705 -0.663489 0.250402 0.333475 0.419251 -0.718833 0.475748 -0.688526 0.342184 0.367292 -0.674178 0.230006 0.425904 -0.730176 0.491617 0.251890 -0.00000 -3.3334 -1.3897 0.2977 3.6238 -39.5747 -39.6544 -46.4776 -3.9502 -1.5924 5.6762 2.3276 2.2478 -4.5754 -3.9502 -1.5924 5.6762 -4.4815 -6.1108 6.2094 -17.9709 -28.1494 21.4769 -16.7240 8.4365 -19.9613 -5.5201 -681.0715 -475.7911 -395.5685 -13.5040 -15.1414 -20.2678 21.7420 -2.9826 50.2416 -198.7140 -217.2176 -111.3914 -9.2618 6.9159 -17.3510 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTILLA LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF34 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3452547 RMSD=8.475e-09 Dipole=-0.9922208,0.9897268,-0.2618255 Quadrupole=-0.7529676,4.7030326,-3.950065,3.0056365,2.8741026,0.2782336 PG=C01 [X(H14O7)] 0 -1.5370418147 2.1444609477 -1.1268642605 0 -0.8799201872 2.253162519 -0.4057576676 0 -2.2714409772 2.7277536273 -0.9157161111 0 2.5663601437 1.1243368788 -1.4477887675 0 -1.040696108 -0.4372758796 1.6453176334 0 -1.4712498361 -0.5707606874 0.7843453358 0 -1.713585505 -0.5653718529 -1.1531583646 0 -2.4218988655 -0.9420151271 -1.6832084294 0 -0.5577496709 0.4008505503 1.5386367943 0 -1.7439052986 0.4111548621 -1.2808563693 0 2.2316712282 0.7664761246 -0.6209416833 0 1.8494825241 -0.1293756992 -0.833527932 0 1.0049382498 -1.543057376 -1.0918850132 0 0.0715507729 -1.3090987283 -1.231363845 0 1.0152873881 -2.0448027984 -0.2513957189 0 0.7849964596 -2.4625888985 1.5074929046 0 0.5065893865 -3.2774629987 1.9331018668 0 0.114119784 -1.7783630136 1.7310709225 0 0.3757779334 1.9467666333 0.822995872 0 1.1382414423 1.5654529784 0.3018626046 0 0.7501854437 2.5773023791 1.4452819563