Gaussian 16 GINC-CIBELES2-191 LAMSABHI Optimization 8h2O-solo CONF2 gas EM64L-G16RevC.01 4-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 24 24 40 40 272 (5D, 7F) 6-311+G(d,p) 66 66 C1[X(H16O8)] C1[X(H16O8)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 127.99519999999998 0 1 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2912,1.5114,-1.3425;1.3732,1.5819,-.351;1.8766,2.1701,-1.7193;-.2343,-1.4965,-1.481;-1.6013,.3491,-1.4825;1.3307,1.5014,1.2826;.3861,1.5936,1.4923;1.3888,-1.3048,-1.4289;1.5116,-.3495,-1.5666;1.5289,.5684,1.4755;1.6067,-1.4426,-.4914;-1.2284,-1.5057,-1.3966;-1.5559,-2.153,-2.0229;-1.5372,1.3002,-1.2883;-.6145,1.5251,-1.4961;-1.5018,1.304,1.3387;-2.1773,1.8696,1.716;-1.5905,1.3664,.3474;-1.1809,-1.4984,1.4315;-1.4425,-.5713,1.5681;-1.3742,-1.6659,.4933;1.4357,-1.3094,1.4017;1.8582,-1.8934,2.0333;.4515,-1.4493,1.4872; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5083807/Gau-17549.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5083807/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-solo/gas/CONF2/o #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 8h2O-solo CONF2 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 0 1 0 1 1 1 0 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 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 2 4 4 5 5 6 6 7 8 8 10 11 12 12 14 14 16 16 16 19 19 19 22 22 2 3 9 15 6 8 12 12 14 7 10 16 9 11 22 22 13 21 15 18 17 18 20 20 21 24 23 24 0.9975 0.9584 1.8873 1.9119 1.6361 1.6352 0.9976 1.8938 0.9729 0.972 0.9732 1.9161 0.973 0.9723 1.8815 1.9054 0.9584 1.9023 0.9722 1.6379 0.9584 0.9972 1.8902 0.973 0.9724 1.6341 0.9584 0.9977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 2 2 2 3 3 9 12 2 2 7 6 4 4 9 1 6 8 4 4 4 5 5 13 5 5 15 1 7 7 7 17 17 18 20 20 21 16 12 10 10 10 11 11 23 1 1 1 1 1 1 5 6 6 6 7 8 8 8 9 10 11 12 12 12 12 12 12 14 14 14 15 16 16 16 16 16 16 19 19 19 20 21 22 22 22 22 22 22 3 9 15 9 15 15 14 7 10 10 16 9 11 11 8 22 22 5 13 21 13 21 21 15 18 18 14 17 18 20 18 20 20 21 24 24 19 19 11 23 24 23 24 24 106.9781 100.2579 99.2805 124.0305 124.9165 96.5439 159.3054 103.6516 103.8773 104.2486 157.7981 103.645 103.6912 104.3152 159.4865 159.8779 158.108 100.5645 106.9471 99.2785 124.3687 96.4562 124.4805 104.2449 103.6913 103.5895 158.001 125.0093 99.0847 96.2762 106.9566 124.0422 100.6913 104.2498 103.6032 103.6883 159.5173 158.2394 95.9872 124.081 100.6856 124.9346 99.4367 107.0334 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A45 A46 A47 A48 A49 A50 A51 A52 1 8 14 19 1 8 14 19 2 4 18 24 2 4 18 24 6 12 16 22 6 12 16 22 11 7 2 1 11 7 2 1 -1 -1 -1 -1 -2 -2 -2 -2 173.6325 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 170.896 173.4593 170.6502 186.7455 180.4308 186.5251 180.5175 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 3 3 9 9 15 15 2 3 15 2 3 9 9 9 9 11 11 11 14 14 14 12 12 2 10 2 7 6 6 6 4 11 4 9 6 6 6 8 8 8 4 5 13 5 18 5 5 5 15 15 15 7 17 18 21 24 20 24 20 20 20 21 21 21 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 8 5 5 5 5 5 6 6 6 6 7 7 7 8 8 8 8 10 10 10 11 11 11 12 12 12 14 14 14 14 14 14 14 14 16 16 16 19 19 19 19 19 19 19 19 19 19 6 6 6 6 6 6 9 9 9 15 15 15 12 12 12 12 12 12 12 12 12 14 14 7 7 10 10 16 16 16 9 9 11 11 22 22 22 22 22 22 21 21 21 15 15 16 16 16 16 16 16 20 20 20 20 20 21 21 22 22 22 22 22 22 7 10 7 10 7 10 8 8 8 14 14 14 5 13 21 5 13 21 4 13 21 15 18 16 16 22 22 17 18 20 1 1 22 22 11 23 24 10 23 24 19 19 19 1 1 7 17 20 7 17 20 19 19 19 16 16 12 12 10 11 23 10 11 23 126.3628 -126.2031 -102.457 4.9771 -5.211 102.2232 48.6773 167.381 -52.0259 -43.6213 -161.974 57.9372 -5.459 126.3546 -102.6639 102.0109 -126.1755 4.806 -48.6994 -167.8285 52.0297 58.1359 -50.005 43.6838 -64.7571 -50.1602 58.1141 -162.2288 -44.0255 57.8972 50.2941 -57.965 -42.0832 66.1418 52.2278 -167.7638 -48.5824 -59.314 161.1742 42.599 42.9608 -58.8948 161.0275 -64.9974 43.2187 102.422 -126.0029 5.4139 -4.9542 126.6209 -101.9623 -52.4309 167.1399 48.0797 -57.36 50.8592 65.531 -42.6254 -5.7574 -102.4927 125.8381 101.598 4.8627 -126.8065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 280 A 272 A 416 280 513.0793111776 24 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= 272 RedAO= T EigKep= 3.32D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Berny optimization. local minimum Step number 13 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00067 0.00465 0.00689 0.00711 0.00714 0.00864 0.01026 0.01044 0.01078 0.01538 0.02425 0.03355 0.03407 0.03454 0.03476 0.04357 0.04440 0.04587 0.04765 0.04782 0.04890 0.04969 0.04989 0.05402 0.05432 0.05464 0.05825 0.05899 0.05985 0.06014 0.06205 0.06349 0.07009 0.07056 0.07080 0.07970 0.08026 0.08055 0.08384 0.09425 0.09441 0.10579 0.10632 0.13468 0.13490 0.13558 0.15034 0.15130 0.16014 0.17549 0.40939 0.40977 0.41467 0.45965 0.46251 0.48335 0.48344 0.49765 0.49812 0.51199 0.51815 0.54340 0.55811 0.55813 0.55818 0.60256 -4.49765679e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 1.88411 1.81718 3.57358 3.59872 3.15998 3.15981 1.88412 3.57384 1.84286 1.84211 1.84290 3.59940 1.84289 1.84213 3.57317 3.59857 1.81717 3.59820 1.84214 3.16020 1.81718 1.88405 3.57378 1.84287 1.84216 3.15973 1.81717 1.88413 1.87504 1.72720 1.72644 2.19292 2.21710 1.62506 2.79258 1.86000 1.86844 1.82794 2.77025 1.86866 1.86001 1.82798 2.79257 2.79339 2.77075 1.72721 1.87519 1.72652 2.19353 1.62495 2.21641 1.82793 1.86876 1.86012 2.77062 2.21741 1.72632 1.62519 1.87510 2.19251 1.72721 1.82796 1.86839 1.85982 2.79281 2.77127 1.62488 2.19254 1.72729 2.21727 1.72671 1.87519 2.97960 2.91840 2.98905 2.91818 3.29509 3.13534 3.30936 3.14017 2.19457 -2.17788 -1.77811 0.13263 -0.14917 1.76157 0.86558 2.94421 -0.87170 -0.63290 -2.72524 1.10510 -0.13334 2.17801 -1.76216 1.77748 -2.19435 0.14866 -0.86657 -2.94575 0.87079 1.06561 -0.90512 0.69551 -1.28095 -0.90458 1.06589 -2.72704 -0.63454 1.10348 0.90604 -1.06455 -0.69317 1.28355 0.87068 -2.94555 -0.86686 -1.10572 2.72528 0.63236 0.63220 -1.10580 2.72440 -1.28293 0.69393 1.76238 -2.17670 0.13333 -0.14848 2.19562 -1.77754 -0.87216 2.94350 0.86503 -1.06371 0.90654 1.28326 -0.69307 -0.13350 -1.76226 2.17669 1.77710 0.14834 -2.19588 -0.00003 -0.00000 0.00002 0.00000 0.00002 0.00002 -0.00003 0.00002 -0.00003 -0.00001 -0.00003 -0.00000 -0.00003 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00000 -0.00002 0.00002 -0.00002 -0.00001 0.00002 -0.00000 -0.00003 -0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00003 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00003 -0.00003 0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00011 0.00002 0.00130 0.00139 0.00070 0.00084 -0.00012 0.00081 -0.00009 -0.00005 -0.00010 0.00094 -0.00011 -0.00006 0.00082 0.00123 0.00003 0.00134 -0.00007 0.00033 0.00002 -0.00004 0.00089 -0.00009 -0.00007 0.00100 0.00003 -0.00013 -0.00010 -0.00052 -0.00021 0.00017 0.00030 0.00010 0.00106 -0.00001 0.00015 0.00043 -0.00053 0.00017 -0.00018 0.00043 0.00103 0.00152 -0.00032 -0.00060 -0.00022 -0.00014 0.00048 0.00015 0.00005 0.00049 0.00019 -0.00012 -0.00037 0.00034 -0.00015 0.00024 -0.00018 0.00009 -0.00061 0.00041 0.00002 -0.00038 0.00113 -0.00010 0.00002 0.00023 -0.00070 0.00040 -0.00004 -0.00020 -0.00029 -0.00034 -0.00039 -0.00039 0.00052 0.00028 -0.00012 0.00022 -0.00096 -0.00051 -0.00111 -0.00065 -0.00109 -0.00063 0.00192 0.00140 0.00216 -0.00429 -0.00412 -0.00482 0.00047 0.00059 0.00039 0.00091 0.00102 0.00082 -0.00245 -0.00188 -0.00262 0.00236 0.00220 0.00520 0.00485 0.00195 0.00219 -0.00418 -0.00437 -0.00496 -0.00172 -0.00177 -0.00419 -0.00388 -0.00245 -0.00157 -0.00235 0.00451 0.00372 0.00380 0.00393 0.00453 0.00352 0.00431 0.00468 -0.00035 -0.00023 -0.00052 -0.00089 -0.00078 -0.00107 0.00156 0.00065 0.00140 -0.00103 -0.00127 -0.00432 -0.00436 0.00042 0.00048 0.00015 0.00070 0.00075 0.00042 0.00011 0.00003 -0.00112 -0.00178 -0.00031 -0.00040 0.00011 -0.00054 0.00011 0.00008 0.00011 -0.00126 0.00013 0.00009 -0.00039 -0.00150 0.00002 -0.00163 0.00010 0.00018 0.00002 0.00002 -0.00064 0.00010 0.00009 -0.00064 0.00002 0.00012 -0.00018 0.00090 0.00047 -0.00000 -0.00044 -0.00031 -0.00203 0.00000 -0.00014 -0.00047 0.00103 -0.00022 0.00018 -0.00047 -0.00197 -0.00283 0.00062 0.00100 -0.00006 0.00034 -0.00055 -0.00035 0.00006 -0.00053 -0.00027 0.00014 0.00075 -0.00055 0.00042 -0.00050 -0.00005 0.00015 0.00097 -0.00047 0.00008 0.00050 -0.00217 0.00024 -0.00011 -0.00003 0.00112 -0.00058 0.00012 -0.00007 0.00040 0.00053 0.00048 0.00067 -0.00067 -0.00049 0.00013 -0.00040 0.00135 0.00088 0.00181 0.00134 0.00162 0.00116 -0.00359 -0.00302 -0.00409 0.00748 0.00754 0.00837 -0.00093 -0.00104 -0.00069 -0.00139 -0.00150 -0.00115 0.00452 0.00401 0.00489 -0.00447 -0.00428 -0.00895 -0.00859 -0.00392 -0.00418 0.00788 0.00788 0.00882 0.00338 0.00347 0.00709 0.00671 0.00458 0.00349 0.00439 -0.00773 -0.00696 -0.00661 -0.00690 -0.00788 -0.00661 -0.00751 -0.00798 0.00064 0.00033 0.00104 0.00125 0.00094 0.00165 -0.00308 -0.00175 -0.00265 0.00216 0.00255 0.00754 0.00745 -0.00082 -0.00083 -0.00020 -0.00104 -0.00104 -0.00041 0.00000 0.00005 0.00018 -0.00040 0.00039 0.00044 -0.00000 0.00027 0.00001 0.00003 0.00001 -0.00032 0.00002 0.00003 0.00042 -0.00027 0.00005 -0.00029 0.00003 0.00051 0.00004 -0.00002 0.00025 0.00001 0.00003 0.00036 0.00004 -0.00001 -0.00028 0.00038 0.00026 0.00017 -0.00014 -0.00022 -0.00097 -0.00000 0.00001 -0.00004 0.00050 -0.00004 0.00000 -0.00004 -0.00094 -0.00131 0.00030 0.00040 -0.00028 0.00020 -0.00008 -0.00020 0.00011 -0.00004 -0.00008 0.00003 0.00039 -0.00021 0.00027 -0.00026 -0.00023 0.00024 0.00036 -0.00006 0.00009 0.00012 -0.00103 0.00013 -0.00009 0.00020 0.00042 -0.00018 0.00008 -0.00028 0.00011 0.00019 0.00010 0.00028 -0.00015 -0.00020 0.00001 -0.00018 0.00039 0.00037 0.00070 0.00069 0.00054 0.00052 -0.00167 -0.00162 -0.00193 0.00319 0.00342 0.00355 -0.00045 -0.00045 -0.00030 -0.00049 -0.00048 -0.00033 0.00207 0.00213 0.00227 -0.00210 -0.00208 -0.00375 -0.00374 -0.00197 -0.00199 0.00369 0.00351 0.00385 0.00166 0.00170 0.00290 0.00283 0.00213 0.00192 0.00204 -0.00322 -0.00324 -0.00281 -0.00297 -0.00335 -0.00309 -0.00320 -0.00330 0.00030 0.00010 0.00052 0.00035 0.00016 0.00057 -0.00152 -0.00110 -0.00126 0.00114 0.00129 0.00322 0.00309 -0.00040 -0.00035 -0.00005 -0.00034 -0.00029 0.00001 1.88411 1.81723 3.57375 3.59833 3.16037 3.16025 1.88411 3.57411 1.84288 1.84214 1.84291 3.59908 1.84290 1.84216 3.57360 3.59830 1.81722 3.59791 1.84217 3.16071 1.81722 1.88403 3.57403 1.84289 1.84219 3.16009 1.81722 1.88412 1.87476 1.72758 1.72670 2.19308 2.21696 1.62485 2.79161 1.86000 1.86845 1.82790 2.77076 1.86861 1.86001 1.82794 2.79163 2.79208 2.77105 1.72761 1.87491 1.72672 2.19345 1.62474 2.21652 1.82789 1.86867 1.86015 2.77100 2.21721 1.72659 1.62493 1.87487 2.19275 1.72757 1.82790 1.86848 1.85995 2.79178 2.77140 1.62478 2.19274 1.72771 2.21709 1.72678 1.87492 2.97971 2.91859 2.98914 2.91846 3.29494 3.13514 3.30937 3.13999 2.19495 -2.17751 -1.77740 0.13332 -0.14863 1.76209 0.86391 2.94259 -0.87364 -0.62971 -2.72182 1.10866 -0.13379 2.17757 -1.76246 1.77699 -2.19483 0.14833 -0.86450 -2.94362 0.87306 1.06350 -0.90720 0.69176 -1.28469 -0.90656 1.06390 -2.72335 -0.63103 1.10733 0.90770 -1.06285 -0.69027 1.28638 0.87281 -2.94363 -0.86483 -1.10895 2.72204 0.62955 0.62923 -1.10915 2.72131 -1.28613 0.69063 1.76268 -2.17660 0.13384 -0.14813 2.19578 -1.77696 -0.87368 2.94240 0.86378 -1.06258 0.90783 1.28648 -0.68998 -0.13390 -1.76261 2.17665 1.77676 0.14805 -2.19587 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000011 0.001762 0.000452 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.247696e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 2 4 4 5 5 6 6 7 8 8 10 11 12 12 14 14 16 16 16 19 19 19 22 22 2 3 9 15 6 8 12 12 14 7 10 16 9 11 22 22 13 21 15 18 17 18 20 20 21 24 23 24 0.997 0.9616 1.8911 1.9044 1.6722 1.6721 0.997 1.8912 0.9752 0.9748 0.9752 1.9047 0.9752 0.9748 1.8908 1.9043 0.9616 1.9041 0.9748 1.6723 0.9616 0.997 1.8912 0.9752 0.9748 1.6721 0.9616 0.997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 2 2 2 3 3 9 12 2 2 7 6 4 4 9 1 6 8 4 4 4 5 5 13 5 5 15 1 7 7 7 17 17 18 20 20 21 16 12 10 10 10 11 11 23 1 1 1 1 1 1 5 6 6 6 7 8 8 8 9 10 11 12 12 12 12 12 12 14 14 14 15 16 16 16 16 16 16 19 19 19 20 21 22 22 22 22 22 22 3 9 15 9 15 15 14 7 10 10 16 9 11 11 8 22 22 5 13 21 13 21 21 15 18 18 14 17 18 20 18 20 20 21 24 24 19 19 11 23 24 23 24 24 107.4321 98.9613 98.9175 125.6448 127.0305 93.1092 160.0033 106.5702 107.054 104.7334 158.7239 107.0662 106.571 104.7355 160.0026 160.0496 158.7522 98.9616 107.4405 98.9225 125.6798 93.1026 126.9908 104.7326 107.0719 106.5772 158.7446 127.0484 98.9109 93.1166 107.4353 125.6215 98.9616 104.7343 107.0507 106.5601 160.0162 158.7819 93.0987 125.6232 98.9664 127.0405 98.933 107.4407 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A45 A46 A47 A48 A49 A50 A51 1 8 14 19 1 8 14 2 4 18 24 2 4 18 6 12 16 22 6 12 16 11 7 2 1 11 7 2 -1 -1 -1 -1 -2 -2 -2 170.7184 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 167.212 171.2597 167.1994 188.7947 179.642 189.6123 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 3 3 9 9 15 15 2 3 15 2 3 9 9 9 9 11 11 11 14 14 14 12 12 2 10 2 7 6 6 6 4 11 4 9 6 6 6 8 8 8 4 5 13 5 18 5 5 5 15 15 15 7 17 18 21 24 20 24 20 20 20 21 21 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 8 5 5 5 5 5 6 6 6 6 7 7 7 8 8 8 8 10 10 10 11 11 11 12 12 12 14 14 14 14 14 14 14 14 16 16 16 19 19 19 19 19 19 19 19 19 6 6 6 6 6 6 9 9 9 15 15 15 12 12 12 12 12 12 12 12 12 14 14 7 7 10 10 16 16 16 9 9 11 11 22 22 22 22 22 22 21 21 21 15 15 16 16 16 16 16 16 20 20 20 20 20 21 21 22 22 22 22 22 7 10 7 10 7 10 8 8 8 14 14 14 5 13 21 5 13 21 4 13 21 15 18 16 16 22 22 17 18 20 1 1 22 22 11 23 24 10 23 24 19 19 19 1 1 7 17 20 7 17 20 19 19 19 16 16 12 12 10 11 23 10 11 125.7393 -124.7836 -101.8781 7.599 -8.5466 100.9305 49.5943 168.6908 -49.945 -36.2625 -156.1448 63.3178 -7.6398 124.7911 -100.9642 101.8421 -125.727 8.5177 -49.6505 -168.779 49.8928 61.0547 -51.8598 39.8498 -73.393 -51.8289 61.0708 -156.2481 -36.3566 63.2247 51.912 -60.9944 -39.7158 73.5419 49.8862 -168.7677 -49.6675 -63.3533 156.1471 36.2316 36.2223 -63.3576 156.0969 -73.5063 39.7591 100.9771 -124.7158 7.639 -8.5071 125.7999 -101.8453 -49.9713 168.6501 49.5626 -60.9463 51.941 73.5251 -39.7102 -7.6493 -100.9702 124.7154 101.8205 8.4995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0238627149 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2912,1.5115,-1.3426;1.3731,1.5819,-.351;1.8766,2.1701,-1.7193;-.2343,-1.4965,-1.481;-1.6013,.3491,-1.4825;1.3307,1.5014,1.2826;.3861,1.5936,1.4923;1.3888,-1.3048,-1.4289;1.5116,-.3495,-1.5666;1.5289,.5683,1.4755;1.6068,-1.4426,-.4914;-1.2284,-1.5057,-1.3966;-1.5559,-2.153,-2.0229;-1.5372,1.3002,-1.2883;-.6145,1.5251,-1.4961;-1.5018,1.304,1.3387;-2.1773,1.8696,1.716;-1.5905,1.3664,.3474;-1.1809,-1.4984,1.4315;-1.4425,-.5713,1.5681;-1.3742,-1.6659,.4933;1.4357,-1.3094,1.4017;1.8582,-1.8934,2.0334;.4515,-1.4493,1.4872; 0.000000 0.997470 0.000000 0.958436 1.572218 0.000000 3.375491 3.652095 4.237571 0.000000 3.120416 3.412864 3.932982 2.296660 0.000000 2.625452 1.636080 3.123577 4.367385 4.191633 0.000000 2.977001 2.090988 3.587332 4.332937 3.787853 0.972009 0.000000 2.819295 3.081501 3.521047 1.635209 3.417419 3.902596 4.235534 0.000000 1.887330 2.286361 2.550537 2.090749 3.191466 3.402388 3.794662 0.972969 0.000000 2.981170 2.094660 3.590754 4.014179 4.312290 0.973182 1.535427 3.458875 3.177563 0.000000 3.090383 3.036807 3.825242 2.090901 3.805769 3.448239 3.826723 0.972285 1.536169 2.814018 0.000000 3.931148 4.170692 4.822517 0.997635 1.893826 4.771707 4.534074 2.625010 2.978774 4.489223 2.976774 0.000000 4.690096 5.032378 5.528482 1.572035 2.560172 5.710819 5.492295 3.121467 3.587585 5.400092 3.585084 0.958433 0.000000 2.836760 3.070538 3.549198 3.091289 0.972862 3.856777 3.393673 3.920115 3.477709 4.192299 4.247651 2.824914 3.530523 0.000000 1.911887 2.294635 2.582944 3.045471 1.535274 3.391954 3.152226 3.467898 2.835448 3.786827 3.840681 3.093953 3.833073 0.972185 0.000000 3.877204 3.346262 4.638469 4.171351 2.980084 2.839871 1.916077 4.777120 4.500607 3.121694 4.533895 3.930802 4.822293 2.627277 2.978646 0.000000 4.638218 4.118333 5.322214 5.032532 3.588008 3.553765 2.587847 5.716977 5.413661 3.935355 5.492009 4.688409 5.526903 3.124054 3.588653 0.958397 0.000000 3.343793 3.052442 4.115615 3.657695 2.093708 3.070182 2.295476 4.378007 4.028781 3.411785 4.337833 3.379630 4.243366 1.637935 2.091955 0.997227 1.571771 0.000000 4.781782 4.380490 5.721371 3.062493 3.475779 3.915187 3.466880 3.849981 4.190219 3.408266 3.386983 2.828530 3.535864 3.918732 4.246558 2.822225 3.523759 3.090346 0.000000 4.503582 4.030740 5.416528 3.407747 3.190286 3.473885 2.834769 4.187590 4.313004 3.183802 3.781362 3.115823 3.925560 3.416169 3.803878 1.890162 2.553318 2.294895 0.972964 0.000000 4.535449 4.336989 5.493549 2.286057 2.831178 4.239245 3.836800 3.385138 3.782068 3.792719 3.147316 1.902315 2.569390 3.463931 3.836383 3.090565 3.826197 3.043588 0.972442 1.535608 0.000000 3.938118 3.381640 4.694907 3.336733 4.504646 2.815275 3.088252 2.830919 3.120487 1.881516 1.905439 3.868566 4.624836 4.783720 4.542551 3.932235 4.822681 4.174839 2.623536 2.975982 2.974472 0.000000 4.828161 4.242420 5.531283 4.109394 5.418268 3.516588 3.823461 3.543131 3.932300 2.545531 2.576986 4.630520 5.308212 5.723740 5.500680 4.689903 5.526819 5.036102 3.123175 3.585965 3.587718 0.958436 0.000000 4.180716 3.662862 5.041119 3.046807 4.033228 3.085643 3.043567 3.066406 3.414498 2.287296 2.291194 3.337885 4.104396 4.383840 4.345515 3.379033 4.240005 3.660207 1.634071 2.089192 2.089951 0.997731 1.572990 0.000000 H16O8 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 0 0 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4513,1.6815,.9059;1.4727,1.5286,-.0796;2.0731,2.3864,1.0933;-1.4072,.019,1.5831;.5464,-1.17,1.7931;1.3273,1.0906,-1.6492;1.4906,.1325,-1.6361;-1.3569,1.5919,1.139;-.4105,1.8133,1.1852;.3734,1.1685,-1.8259;-1.5521,1.5686,.1868;-1.3353,-.9643,1.7356;-1.9254,-1.1786,2.4599;1.4796,-1.0853,1.5315;1.6337,-.1259,1.5022;1.3696,-1.6796,-1.0253;1.9742,-2.3828,-1.267;1.4811,-1.5236,-.0467;-1.4513,-1.5948,-1.0193;-.5119,-1.8134,-1.147;-1.5621,-1.5695,-.0535;-1.4848,.9595,-1.6174;-2.1287,1.1749,-2.2938;-1.5438,-.0241,-1.4603; 0.9290688 0.9000943 0.8989179 -19.13824 -19.13812 -19.13802 -19.13801 -19.12268 -19.12256 -19.12238 -19.12233 -1.04190 -1.03163 -1.02958 -1.02950 -1.01171 -1.01157 -1.00956 -1.00012 -0.55837 -0.55560 -0.55534 -0.55524 -0.53559 -0.53460 -0.53139 -0.53125 -0.45739 -0.42836 -0.42457 -0.42433 -0.39810 -0.39791 -0.39364 -0.36555 -0.33758 -0.33749 -0.33700 -0.33629 -0.32566 -0.32095 -0.32082 -0.32068 -0.00574 0.03015 0.03109 0.03112 0.08473 0.08497 0.08747 0.09460 0.09954 0.10413 0.14143 0.14196 0.14427 0.14458 0.15584 0.15883 0.15899 0.17895 0.18294 0.18325 0.19856 0.22202 0.22236 0.22542 0.23125 0.23149 0.23531 0.24925 0.25122 0.25146 0.25339 0.26756 0.26807 0.26822 0.27233 0.28276 0.29534 0.29583 0.29794 0.31413 0.32352 0.40968 0.43278 0.43345 0.45273 0.47092 0.47633 0.47689 0.51239 0.51766 0.54454 0.54463 0.54542 0.55914 0.56361 0.56439 0.56557 0.60125 0.60151 0.62484 0.65000 0.65605 0.65626 0.65906 0.91922 0.91958 0.92893 0.95019 0.95044 0.95574 0.96367 0.98966 0.98987 1.00072 1.03336 1.04067 1.04173 1.04367 1.05301 1.05893 1.05913 1.06261 1.08694 1.10346 1.10469 1.10555 1.10927 1.16986 1.18807 1.23193 1.26969 1.27020 1.28534 1.29462 1.29589 1.30063 1.30993 1.34872 1.34956 1.40122 1.40171 1.41128 1.42637 1.43425 1.46388 1.49060 1.49965 1.50116 1.51278 1.53542 1.54680 1.56548 1.56599 1.57154 1.61476 1.61590 1.63354 1.66928 1.72525 1.72672 1.73444 1.73543 1.76318 1.78561 1.82380 1.82446 1.82575 1.83149 2.03114 2.03770 2.03778 2.03990 2.18001 2.20507 2.20909 2.21051 2.27584 2.27879 2.28145 2.28472 2.40647 2.40670 2.43541 2.46655 2.50626 2.50755 2.52127 2.52296 2.64629 2.64715 2.65408 2.68323 2.68996 2.75258 2.77698 2.77825 2.81986 2.82103 2.85782 2.91592 3.04648 3.06474 3.06550 3.06760 3.10365 3.10830 3.12534 3.12569 3.12715 3.14589 3.14730 3.15177 3.18950 3.19004 3.20120 3.21528 3.29567 3.30642 3.32005 3.32026 3.34324 3.34356 3.37136 3.37918 3.64624 3.65312 3.65384 3.68327 3.75482 3.76619 3.76684 3.77782 3.89345 3.90547 3.90661 3.90703 3.93024 3.93087 3.94441 3.96850 5.00233 5.00269 5.00441 5.00935 5.00971 5.01906 5.02983 5.06518 5.40281 5.40472 5.40510 5.41974 5.42991 5.47028 5.49392 5.49461 5.66284 5.66733 5.66795 5.68366 5.69431 5.69489 5.69618 5.72955 49.90663 49.90749 49.91337 49.92682 49.92986 49.94801 49.94853 49.97095 1-A. 0.0035 0.0097 -0.0143 0.0177 -50.3493 -52.3000 -52.2731 0.0146 -0.0975 0.0358 1.2915 -0.6592 -0.6323 0.0146 -0.0975 0.0358 -0.1582 0.1382 3.0270 25.2784 3.4552 -2.3143 -25.1283 -3.4238 -1.0046 39.6077 -658.2043 -619.8638 -618.6950 0.3424 1.2337 0.6732 16.6748 -1.6377 -15.7234 -198.9441 -198.2730 -220.4009 -0.0683 -1.2229 -0.7396 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.317,1.5615,-1.375;1.3982,1.6323,-.3838;1.898,2.2241,-1.7597;-.2696,-1.5495,-1.5142;-1.58,.3052,-1.4837;1.2991,1.4627,1.2768;.3569,1.5532,1.5098;1.3743,-1.265,-1.4028;1.5106,-.3112,-1.5533;1.5176,.5349,1.4831;1.6183,-1.4061,-.4696;-1.2629,-1.5583,-1.4279;-1.6009,-2.2038,-2.0554;-1.4997,1.2551,-1.2777;-.5809,1.4825,-1.5107;-1.5323,1.3518,1.3741;-2.2048,1.9216,1.7585;-1.6229,1.4094,.3829;-1.1735,-1.4525,1.4036;-1.4483,-.5289,1.5535;-1.3938,-1.6284,.4704;1.4781,-1.3547,1.4288;1.9074,-1.9422,2.0575;.4943,-1.4921,1.5152; 0.000000 0.997026 0.000000 0.961611 1.578985 0.000000 3.494974 3.766075 4.358776 0.000000 3.159465 3.440983 3.981781 2.271154 0.000000 2.653698 1.672189 3.187306 4.395932 4.153244 0.000000 3.040345 2.162454 3.676247 4.377664 3.777558 0.974801 0.000000 2.827210 3.071384 3.546190 1.672097 3.346680 3.824465 4.178607 0.000000 1.891055 2.271018 2.572981 2.168886 3.152193 3.346807 3.766904 0.975214 0.000000 3.043466 2.168822 3.676114 4.064846 4.295326 0.975222 1.544292 3.404237 3.152124 0.000000 3.117206 3.047570 3.862751 2.162389 3.766438 3.373716 3.777119 0.974815 1.544318 2.755151 0.000000 4.048645 4.283872 4.940441 0.997033 1.891196 4.796467 4.575532 2.653580 3.043531 4.537281 3.040165 0.000000 4.811923 5.148291 5.651238 1.579071 2.573460 5.740865 5.537060 3.187403 3.676373 5.454104 3.676221 0.961605 0.000000 2.834978 3.056025 3.565951 3.071602 0.975201 3.795026 3.362450 3.824482 3.404544 4.152705 4.178134 2.827340 3.546675 0.000000 1.904363 2.282389 2.599424 3.047953 1.544278 3.362357 3.163569 3.373942 2.755602 3.776884 3.776832 3.117467 3.863426 0.974816 0.000000 3.964792 3.428773 4.727429 4.284186 3.043785 2.835231 1.904718 4.796593 4.538085 3.159263 4.575078 4.048803 4.940513 2.653768 3.040488 0.000000 4.727681 4.201711 5.413144 5.148219 3.676266 3.566476 2.599937 5.740940 5.455020 3.981803 5.536595 4.811500 5.650639 3.187464 3.676650 0.961609 0.000000 3.428737 3.124842 4.201382 3.766353 2.169138 3.056179 2.282598 4.395976 4.065465 3.440640 4.377107 3.495134 4.359005 1.672307 2.162657 0.996995 1.578990 0.000000 4.796580 4.395982 5.740935 3.056114 3.404621 3.824754 3.374620 3.795051 4.153348 3.346433 3.362311 2.834873 3.565333 3.824499 4.178395 2.827363 3.546049 3.071527 0.000000 4.537926 4.065317 5.454786 3.441190 3.152456 3.404656 2.756107 4.153186 4.295919 3.151753 3.777101 3.159587 3.981556 3.346815 3.766710 1.891161 2.572847 2.271102 0.975207 0.000000 4.574778 4.376838 5.536304 2.282216 2.755354 4.178145 3.777269 3.362035 3.776989 3.765872 3.163159 1.904087 2.598766 3.373596 3.776656 3.117267 3.862564 3.047620 0.974831 1.544313 0.000000 4.048620 3.494876 4.811528 3.428371 4.537621 2.827189 3.117629 2.834929 3.159617 1.890842 1.904282 3.964239 4.726646 4.796193 4.574959 4.048514 4.940280 4.283721 2.653527 3.043230 3.039928 0.000000 4.940246 4.358454 5.650561 4.201255 5.454631 3.545824 3.862898 3.565977 3.981905 2.572558 2.599442 4.727163 5.412290 5.740604 5.536477 4.811343 5.650539 5.147867 3.187413 3.675905 3.676334 0.961607 0.000000 4.284161 3.766290 5.148327 3.124748 4.065292 3.071714 3.048420 3.056227 3.441370 2.270907 2.282546 3.428407 4.200691 4.395838 4.377291 3.494981 4.358655 3.766081 1.672057 2.168652 2.162227 0.997039 1.579080 0.000000 H16O8 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 0 0 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4613,1.9818,.0095;1.526,1.3599,-.7671;2.0797,2.7016,-.1456;-1.5258,.769,1.3592;.4196,-.0998,2.1459;1.364,.1331,-1.8918;1.523,-.7028,-1.4162;-1.3619,1.8933,.1324;-.4205,2.1459,.0995;.4228,.0994,-2.1448;-1.5204,1.4177,-.7036;-1.4621,-.0077,1.981;-2.0812,.1474,2.7003;1.361,-.134,1.8938;1.5209,.7019,1.4183;1.4599,-1.9829,-.0073;2.0772,-2.7035,.1489;1.5239,-1.3611,.7694;-1.3632,-1.8923,-.1344;-.422,-2.1454,-.1002;-1.5225,-1.4163,.7013;-1.459,.0087,-1.9832;-2.0762,-.1464,-2.704;-1.5243,-.768,-1.3614; 0.9191860 0.8913434 0.8912720 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= 280 280 280 280 280 MxSgAt= 24 MxSgA2= 24. 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= 272 RedAO= T EigKep= 3.79D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 280 280 280 280 280 MxSgAt= 24 MxSgA2= 24. 1 1.38490727e-03 3.82058462e-03 -5.63099483e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 -0.002601012 -0.002336899 -0.001591492 0.001266962 0.001338439 0.001128536 0.002078455 0.002270967 -0.001620214 0.001198391 -0.001199401 -0.001302373 -0.000388640 -0.002734838 -0.001236258 0.000947527 0.001240827 -0.000991096 -0.002840982 0.000097011 0.001700288 -0.000868823 -0.001140811 -0.001201874 0.001070097 0.002749446 -0.000600571 0.000810459 -0.002568021 0.001271994 0.001613776 -0.000221755 0.002721152 -0.001771371 0.002126660 0.002607456 -0.001480685 -0.002207656 -0.002268415 -0.001078345 0.000945940 0.001009593 0.002733702 0.000494500 -0.001695449 0.003087238 -0.001960192 0.001592643 -0.002408899 0.001959387 0.001630908 -0.001537198 0.001068793 -0.001132090 0.001018039 -0.000898689 0.001249125 -0.001531221 0.002562119 0.000566137 -0.001580569 -0.000433290 -0.002720743 0.001563609 0.002254299 -0.002615982 0.001750390 -0.001979897 0.002242238 -0.001050899 -0.001426937 0.001256487 0.003087238 0.001741282 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -611.815144322142 -611.815147496526 -0.000003174383 -611.815147472448 0.000000024077 -611.815147546355 -0.000000073906 -611.815147547723 -0.000000001368 -611.815147547839 -0.000000000116 -611.815147547875 -0.000000000036 -611.815147548 7 6.098334212707e+02 -2.468544381373e+03 7.362197088650e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415415034 LenY= 1415336193 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) PT4045.100S Thu May 4 15:16:19 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 22 23 24 O H H H H O H O H H H O H O H O H H O H H O H H -0.782896 0.408937 0.306716 0.407973 0.338977 -0.614214 0.340121 -0.614066 0.339992 0.341188 0.341907 -0.782280 0.306564 -0.612511 0.340956 -0.782112 0.306562 0.407997 -0.613840 0.339615 0.342219 -0.783767 0.307387 0.408575 0.00000 -19.13910 -19.13910 -19.13910 -19.13909 -19.12001 -19.12001 -19.12001 -19.12000 -1.03859 -1.02920 -1.02768 -1.02768 -1.00775 -1.00775 -1.00610 -0.99788 -0.55867 -0.55564 -0.55562 -0.55431 -0.53211 -0.53164 -0.52835 -0.52835 -0.45470 -0.42542 -0.42157 -0.42157 -0.39542 -0.39541 -0.39030 -0.36399 -0.33718 -0.33717 -0.33611 -0.33599 -0.32436 -0.31811 -0.31764 -0.31764 -0.00535 0.02936 0.03025 0.03026 0.08461 0.08462 0.08808 0.09294 0.10037 0.10581 0.14217 0.14552 0.14561 0.14564 0.15604 0.15923 0.15925 0.17724 0.18154 0.18156 0.20366 0.22145 0.22146 0.22806 0.23211 0.23212 0.23679 0.25042 0.25143 0.25146 0.25177 0.26432 0.26774 0.26780 0.26930 0.27673 0.28972 0.28975 0.29764 0.31273 0.31363 0.39598 0.43131 0.43140 0.45553 0.46675 0.47280 0.47284 0.51445 0.51704 0.54539 0.54542 0.55187 0.56137 0.56442 0.56447 0.57048 0.60745 0.60747 0.61370 0.64434 0.65440 0.66246 0.66249 0.92122 0.92129 0.93430 0.94932 0.94936 0.95918 0.96600 0.99033 0.99040 1.00111 1.02720 1.03477 1.03894 1.03900 1.04878 1.05119 1.05121 1.05978 1.07998 1.09682 1.09689 1.09937 1.10423 1.19378 1.19826 1.23081 1.26991 1.26996 1.28669 1.30564 1.30569 1.30918 1.31293 1.35006 1.35012 1.39676 1.39683 1.40155 1.41992 1.44625 1.45992 1.47053 1.49801 1.49810 1.51134 1.54108 1.54393 1.56916 1.56921 1.57688 1.61706 1.61933 1.61942 1.68077 1.72737 1.72744 1.74019 1.74026 1.77004 1.79020 1.81890 1.81896 1.82370 1.83984 2.02564 2.03587 2.03608 2.03610 2.15900 2.19354 2.19357 2.21172 2.27954 2.30147 2.30167 2.30681 2.37707 2.37708 2.39575 2.43545 2.49582 2.49999 2.50932 2.50939 2.62980 2.62983 2.63839 2.64371 2.68059 2.73333 2.75360 2.75367 2.81641 2.81651 2.85285 2.90055 3.04496 3.06664 3.06668 3.06904 3.10899 3.11195 3.12461 3.13016 3.13018 3.15090 3.15099 3.15103 3.19500 3.19503 3.20048 3.21692 3.29602 3.30719 3.31399 3.31402 3.34143 3.34147 3.35813 3.37184 3.65322 3.66409 3.66411 3.69161 3.74757 3.75479 3.75487 3.77122 3.89509 3.90441 3.90465 3.90470 3.92471 3.92476 3.93682 3.95278 4.99759 4.99760 5.00442 5.00812 5.00814 5.01167 5.02241 5.08392 5.37913 5.39329 5.39336 5.41370 5.42680 5.46303 5.48206 5.48209 5.64945 5.64949 5.65873 5.66288 5.66855 5.69345 5.69350 5.73514 49.90555 49.90560 49.91473 49.91969 49.92812 49.94759 49.94761 49.96417 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 22 23 24 O H H H H O H O H H H O H O H O H H O H H O H H -0.769235 0.399769 0.312856 0.399727 0.340855 -0.626302 0.341962 -0.626305 0.340888 0.340936 0.342050 -0.769222 0.312875 -0.626323 0.342021 -0.769189 0.312853 0.399767 -0.626380 0.340917 0.342119 -0.769256 0.312883 0.399735 -0.00000 2.43649393e-05 -2.39497045e-04 -2.44366606e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0001 -0.0006 -0.0006 0.0009 -49.3360 -51.5854 -51.5895 -0.0006 0.0009 -0.0005 1.5010 -0.7485 -0.7525 -0.0006 0.0009 -0.0005 -0.0036 -0.0605 -0.1259 47.9150 0.0434 0.0830 -47.9113 0.0022 0.0390 -2.7478 -654.4993 -619.3157 -619.3264 0.0387 -0.1126 -0.0311 -16.8179 0.0886 16.8033 -192.0549 -192.0056 -220.8506 -0.0064 0.0364 -0.0168 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -611.8151475 2.731E-9 3.126E-5 -0.5484904,1.1069466,-0.5584561,-0.1224818,-0.0014577,-0.0003402 C01 [X(H16O8)] -0.0000063 0.000024 0.0003421 0.000009036 0.000009377 0.000056673 0.000007389 0.000010372 -0.000049118 -0.000010243 0.000003967 -0.000001669 -0.000051694 -0.000015822 -0.000010273 -0.000071115 0.000039758 0.000012113 -0.000050255 -0.000041661 0.000034269 0.000004271 -0.000003523 -0.000006636 0.000040613 0.000045796 0.000044734 -0.000006883 -0.000052493 -0.000059009 0.000063715 0.000054734 -0.000006057 -0.000010474 -0.000006356 -0.000008640 0.000053787 0.000002630 0.000001680 0.000004466 -0.000004640 0.000002412 0.000057143 -0.000034212 -0.000042003 -0.000010866 0.000003605 0.000012234 0.000000657 0.000002843 -0.000042576 0.000009054 0.000009304 -0.000002350 -0.000012720 0.000006569 0.000036153 -0.000039500 0.000037585 -0.000049438 0.000007179 -0.000044596 0.000058579 0.000007054 -0.000003667 0.000013825 -0.000049558 -0.000002426 0.000006845 -0.000003426 -0.000009314 -0.000008324 0.000052372 -0.000007831 0.000006575 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.317,1.5615,-1.375;1.3982,1.6323,-.3838;1.898,2.2241,-1.7597;-.2696,-1.5495,-1.5142;-1.58,.3052,-1.4837;1.2991,1.4627,1.2768;.3569,1.5532,1.5098;1.3743,-1.265,-1.4028;1.5106,-.3112,-1.5533;1.5176,.5349,1.4831;1.6183,-1.4061,-.4696;-1.2629,-1.5583,-1.4279;-1.6009,-2.2038,-2.0554;-1.4997,1.2551,-1.2777;-.5809,1.4825,-1.5107;-1.5323,1.3518,1.3741;-2.2048,1.9216,1.7585;-1.6229,1.4094,.3829;-1.1735,-1.4525,1.4036;-1.4483,-.5289,1.5535;-1.3938,-1.6284,.4704;1.4781,-1.3547,1.4288;1.9074,-1.9422,2.0575;.4943,-1.4921,1.5152; Gaussian 16 GINC-CIBELES2-191 LAMSABHI Optimization 8h2O-solo CONF2 gas EM64L-G16RevC.01 66 C1[X(H16O8)] 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 0 0 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.317,1.5615,-1.375;1.3982,1.6323,-.3838;1.898,2.2241,-1.7597;-.2696,-1.5495,-1.5142;-1.58,.3052,-1.4837;1.2991,1.4627,1.2768;.3569,1.5532,1.5098;1.3743,-1.265,-1.4028;1.5106,-.3112,-1.5533;1.5176,.5349,1.4831;1.6183,-1.4061,-.4696;-1.2629,-1.5583,-1.4279;-1.6009,-2.2038,-2.0554;-1.4997,1.2551,-1.2777;-.5809,1.4825,-1.5107;-1.5323,1.3518,1.3741;-2.2048,1.9216,1.7585;-1.6229,1.4094,.3829;-1.1735,-1.4525,1.4036;-1.4483,-.5289,1.5535;-1.3938,-1.6284,.4704;1.4781,-1.3547,1.4288;1.9074,-1.9422,2.0575;.4943,-1.4921,1.5152; Optimization 8h2O-solo CONF2 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 22 23 24 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 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 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/8H2O/8h2O-solo/gas/CONF2/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 2 4 4 5 5 6 6 7 8 8 10 11 12 12 14 14 16 16 16 19 19 19 22 22 2 3 9 15 6 8 12 12 14 7 10 16 9 11 22 22 13 21 15 18 17 18 20 20 21 24 23 24 0.997 0.9616 1.8911 1.9044 1.6722 1.6721 0.997 1.8912 0.9752 0.9748 0.9752 1.9047 0.9752 0.9748 1.8908 1.9043 0.9616 1.9041 0.9748 1.6723 0.9616 0.997 1.8912 0.9752 0.9748 1.6721 0.9616 0.997 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 2 2 2 3 3 9 12 2 2 7 6 4 4 9 1 6 8 4 4 4 5 5 13 5 5 15 1 7 7 7 17 17 18 20 20 21 16 12 10 10 10 11 11 23 1 1 1 1 1 1 5 6 6 6 7 8 8 8 9 10 11 12 12 12 12 12 12 14 14 14 15 16 16 16 16 16 16 19 19 19 20 21 22 22 22 22 22 22 3 9 15 9 15 15 14 7 10 10 16 9 11 11 8 22 22 5 13 21 13 21 21 15 18 18 14 17 18 20 18 20 20 21 24 24 19 19 11 23 24 23 24 24 107.4321 98.9613 98.9175 125.6448 127.0305 93.1092 160.0033 106.5702 107.054 104.7334 158.7239 107.0662 106.571 104.7355 160.0026 160.0496 158.7522 98.9616 107.4405 98.9225 125.6798 93.1026 126.9908 104.7326 107.0719 106.5772 158.7446 127.0484 98.9109 93.1166 107.4353 125.6215 98.9616 104.7343 107.0507 106.5601 160.0162 158.7819 93.0987 125.6232 98.9664 127.0405 98.933 107.4407 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A45 A46 A47 A48 A49 A50 A51 A52 1 8 14 19 1 8 14 19 2 4 18 24 2 4 18 24 6 12 16 22 6 12 16 22 11 7 2 1 11 7 2 1 -1 -1 -1 -1 -2 -2 -2 -2 170.7184 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 167.212 171.2597 167.1994 188.7947 179.642 189.6123 179.9184 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 3 3 9 9 15 15 2 3 15 2 3 9 9 9 9 11 11 11 14 14 14 12 12 2 10 2 7 6 6 6 4 11 4 9 6 6 6 8 8 8 4 5 13 5 18 5 5 5 15 15 15 7 17 18 21 24 20 24 20 20 20 21 21 21 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 8 5 5 5 5 5 6 6 6 6 7 7 7 8 8 8 8 10 10 10 11 11 11 12 12 12 14 14 14 14 14 14 14 14 16 16 16 19 19 19 19 19 19 19 19 19 19 6 6 6 6 6 6 9 9 9 15 15 15 12 12 12 12 12 12 12 12 12 14 14 7 7 10 10 16 16 16 9 9 11 11 22 22 22 22 22 22 21 21 21 15 15 16 16 16 16 16 16 20 20 20 20 20 21 21 22 22 22 22 22 22 7 10 7 10 7 10 8 8 8 14 14 14 5 13 21 5 13 21 4 13 21 15 18 16 16 22 22 17 18 20 1 1 22 22 11 23 24 10 23 24 19 19 19 1 1 7 17 20 7 17 20 19 19 19 16 16 12 12 10 11 23 10 11 23 125.7393 -124.7836 -101.8781 7.599 -8.5466 100.9305 49.5943 168.6908 -49.945 -36.2625 -156.1448 63.3178 -7.6398 124.7911 -100.9642 101.8421 -125.727 8.5177 -49.6505 -168.779 49.8928 61.0547 -51.8598 39.8498 -73.393 -51.8289 61.0708 -156.2481 -36.3566 63.2247 51.912 -60.9944 -39.7158 73.5419 49.8862 -168.7677 -49.6675 -63.3533 156.1471 36.2316 36.2223 -63.3576 156.0969 -73.5063 39.7591 100.9771 -124.7158 7.639 -8.5071 125.7999 -101.8453 -49.9713 168.6501 49.5626 -60.9463 51.941 73.5251 -39.7102 -7.6493 -100.9702 124.7154 101.8205 8.4995 -125.8149 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00045 0.00045 0.00045 0.00046 0.00088 0.00107 0.00107 0.00121 0.00288 0.00288 0.00308 0.00351 0.00471 0.00583 0.00630 0.00630 0.00631 0.00792 0.00850 0.00852 0.00946 0.00967 0.01022 0.01107 0.01108 0.01232 0.01281 0.01413 0.01416 0.01541 0.01548 0.01552 0.01603 0.01838 0.01972 0.01978 0.02027 0.02557 0.02587 0.02651 0.02773 0.02922 0.02947 0.02987 0.03033 0.03605 0.05769 0.05798 0.05828 0.05838 0.34051 0.34057 0.35917 0.40048 0.40186 0.43566 0.43583 0.45581 0.45620 0.47310 0.48079 0.48700 0.54132 0.54134 0.54136 0.54150 Angle between quadratic step and forces= 70.53 degrees. 1 2 3 0.00175088 0.00000610 0.00000000 0.00002597 0.00000596 0.00000596 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 1.88411 1.81718 3.57358 3.59872 3.15998 3.15981 1.88412 3.57384 1.84286 1.84211 1.84290 3.59940 1.84289 1.84213 3.57317 3.59857 1.81717 3.59820 1.84214 3.16020 1.81718 1.88405 3.57378 1.84287 1.84216 3.15973 1.81717 1.88413 1.87504 1.72720 1.72644 2.19292 2.21710 1.62506 2.79258 1.86000 1.86844 1.82794 2.77025 1.86866 1.86001 1.82798 2.79257 2.79339 2.77075 1.72721 1.87519 1.72652 2.19353 1.62495 2.21641 1.82793 1.86876 1.86012 2.77062 2.21741 1.72632 1.62519 1.87510 2.19251 1.72721 1.82796 1.86839 1.85982 2.79281 2.77127 1.62488 2.19254 1.72729 2.21727 1.72671 1.87519 2.97960 2.91840 2.98905 2.91818 3.29509 3.13534 3.30936 3.14017 2.19457 -2.17788 -1.77811 0.13263 -0.14917 1.76157 0.86558 2.94421 -0.87170 -0.63290 -2.72524 1.10510 -0.13334 2.17801 -1.76216 1.77748 -2.19435 0.14866 -0.86657 -2.94575 0.87079 1.06561 -0.90512 0.69551 -1.28095 -0.90458 1.06589 -2.72704 -0.63454 1.10348 0.90604 -1.06455 -0.69317 1.28355 0.87068 -2.94555 -0.86686 -1.10572 2.72528 0.63236 0.63220 -1.10580 2.72440 -1.28293 0.69393 1.76238 -2.17670 0.13333 -0.14848 2.19562 -1.77754 -0.87216 2.94350 0.86503 -1.06371 0.90654 1.28326 -0.69307 -0.13350 -1.76226 2.17669 1.77710 0.14834 -2.19588 -0.00003 -0.00000 0.00002 0.00000 0.00002 0.00002 -0.00003 0.00002 -0.00003 -0.00001 -0.00003 -0.00000 -0.00003 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00000 -0.00002 0.00002 -0.00002 -0.00001 0.00002 -0.00000 -0.00003 -0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00003 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00003 -0.00003 0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00023 -0.00001 0.00354 -0.00134 0.00128 0.00145 -0.00024 0.00328 -0.00021 0.00006 -0.00025 -0.00202 -0.00024 0.00004 0.00394 -0.00119 0.00000 -0.00082 0.00004 0.00105 -0.00000 -0.00017 0.00335 -0.00022 0.00001 0.00153 0.00000 -0.00026 -0.00001 0.00108 0.00067 0.00203 -0.00254 -0.00065 -0.00331 -0.00069 0.00039 0.00035 0.00306 0.00017 -0.00070 0.00032 -0.00329 -0.00413 0.00256 0.00108 -0.00016 0.00058 0.00142 -0.00054 -0.00185 0.00037 0.00007 -0.00081 0.00269 -0.00286 0.00079 -0.00078 -0.00007 0.00244 0.00108 0.00034 0.00044 -0.00051 -0.00354 0.00204 -0.00046 0.00241 0.00099 -0.00272 0.00040 -0.00016 0.00004 -0.00014 -0.00054 0.00001 0.00057 0.00038 -0.00018 0.00052 -0.00131 -0.00108 0.00213 0.00237 0.00157 0.00180 -0.00401 -0.00187 -0.00467 0.00662 0.00756 0.00766 -0.00164 0.00097 -0.00120 -0.00150 0.00111 -0.00105 0.00500 0.00341 0.00559 -0.00680 -0.00609 -0.00858 -0.00888 -0.00664 -0.00710 0.00936 0.00826 0.00929 0.00517 0.00575 0.00624 0.00628 0.00572 0.00324 0.00531 -0.00705 -0.00761 -0.00609 -0.00594 -0.00699 -0.00674 -0.00690 -0.00700 0.00098 -0.00228 0.00166 0.00087 -0.00239 0.00155 -0.00419 -0.00113 -0.00343 0.00488 0.00464 0.00660 0.00617 -0.00148 -0.00111 0.00228 -0.00112 -0.00074 0.00265 -0.00023 -0.00001 0.00354 -0.00134 0.00127 0.00144 -0.00025 0.00328 -0.00021 0.00007 -0.00025 -0.00202 -0.00024 0.00004 0.00395 -0.00118 0.00000 -0.00082 0.00004 0.00105 -0.00000 -0.00017 0.00335 -0.00023 0.00001 0.00153 0.00000 -0.00026 -0.00002 0.00108 0.00067 0.00203 -0.00254 -0.00065 -0.00330 -0.00070 0.00037 0.00038 0.00306 0.00016 -0.00071 0.00033 -0.00328 -0.00412 0.00255 0.00108 -0.00016 0.00058 0.00142 -0.00054 -0.00185 0.00039 0.00006 -0.00082 0.00268 -0.00286 0.00078 -0.00078 -0.00007 0.00243 0.00108 0.00035 0.00043 -0.00052 -0.00354 0.00203 -0.00047 0.00241 0.00100 -0.00272 0.00039 -0.00017 0.00004 -0.00015 -0.00054 0.00001 0.00057 0.00038 -0.00018 0.00052 -0.00132 -0.00107 0.00213 0.00238 0.00157 0.00181 -0.00401 -0.00186 -0.00467 0.00662 0.00756 0.00767 -0.00165 0.00096 -0.00121 -0.00150 0.00111 -0.00105 0.00500 0.00340 0.00558 -0.00681 -0.00609 -0.00858 -0.00887 -0.00664 -0.00711 0.00936 0.00826 0.00929 0.00517 0.00575 0.00624 0.00627 0.00571 0.00323 0.00531 -0.00706 -0.00762 -0.00609 -0.00594 -0.00700 -0.00674 -0.00690 -0.00700 0.00099 -0.00227 0.00166 0.00087 -0.00239 0.00155 -0.00418 -0.00113 -0.00343 0.00489 0.00464 0.00659 0.00617 -0.00149 -0.00111 0.00228 -0.00112 -0.00074 0.00265 1.88387 1.81718 3.57711 3.59739 3.16125 3.16125 1.88387 3.57712 1.84265 1.84217 1.84265 3.59738 1.84265 1.84217 3.57712 3.59739 1.81718 3.59739 1.84217 3.16125 1.81718 1.88387 3.57712 1.84265 1.84217 3.16126 1.81718 1.88387 1.87503 1.72828 1.72711 2.19494 2.21456 1.62441 2.78928 1.85930 1.86881 1.82832 2.77331 1.86881 1.85931 1.82831 2.78929 2.78927 2.77330 1.72829 1.87503 1.72711 2.19494 1.62441 2.21456 1.82831 1.86882 1.85931 2.77330 2.21456 1.72710 1.62441 1.87503 2.19494 1.72829 1.82831 1.86882 1.85931 2.78927 2.77330 1.62441 2.19495 1.72829 2.21456 1.72710 1.87503 2.97964 2.91825 2.98850 2.91819 3.29566 3.13572 3.30918 3.14069 2.19325 -2.17896 -1.77598 0.13500 -0.14760 1.76338 0.86158 2.94235 -0.87637 -0.62627 -2.71768 1.11277 -0.13499 2.17897 -1.76336 1.77598 -2.19324 0.14761 -0.86157 -2.94235 0.87638 1.05880 -0.91121 0.68693 -1.28982 -0.91122 1.05878 -2.71768 -0.62628 1.11277 0.91120 -1.05880 -0.68693 1.28982 0.87639 -2.94233 -0.86155 -1.11278 2.71766 0.62627 0.62626 -1.11279 2.71766 -1.28982 0.68693 1.76337 -2.17897 0.13499 -0.14761 2.19323 -1.77599 -0.87634 2.94237 0.86160 -1.05883 0.91118 1.28985 -0.68691 -0.13500 -1.76337 2.17897 1.77598 0.14760 -2.19324 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000011 0.007043 0.001750 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.682592e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 280 A 272 A 272 416 280 40 40 510.6997023550 24 24 24 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) -0.0235986659 0.000000 0.997026 0.000000 0.961611 1.578985 0.000000 3.494974 3.766075 4.358776 0.000000 3.159465 3.440983 3.981781 2.271154 0.000000 2.653698 1.672189 3.187306 4.395932 4.153244 0.000000 3.040345 2.162454 3.676247 4.377664 3.777558 0.974801 0.000000 2.827210 3.071384 3.546190 1.672097 3.346680 3.824465 4.178607 0.000000 1.891055 2.271018 2.572981 2.168886 3.152193 3.346807 3.766904 0.975214 0.000000 3.043466 2.168822 3.676114 4.064846 4.295326 0.975222 1.544292 3.404237 3.152124 0.000000 3.117206 3.047570 3.862751 2.162389 3.766438 3.373716 3.777119 0.974815 1.544318 2.755151 0.000000 4.048645 4.283872 4.940441 0.997033 1.891196 4.796467 4.575532 2.653580 3.043531 4.537281 3.040165 0.000000 4.811923 5.148291 5.651238 1.579071 2.573460 5.740865 5.537060 3.187403 3.676373 5.454104 3.676221 0.961605 0.000000 2.834978 3.056025 3.565951 3.071602 0.975201 3.795026 3.362450 3.824482 3.404544 4.152705 4.178134 2.827340 3.546675 0.000000 1.904363 2.282389 2.599424 3.047953 1.544278 3.362357 3.163569 3.373942 2.755602 3.776884 3.776832 3.117467 3.863426 0.974816 0.000000 3.964792 3.428773 4.727429 4.284186 3.043785 2.835231 1.904718 4.796593 4.538085 3.159263 4.575078 4.048803 4.940513 2.653768 3.040488 0.000000 4.727681 4.201711 5.413144 5.148219 3.676266 3.566476 2.599937 5.740940 5.455020 3.981803 5.536595 4.811500 5.650639 3.187464 3.676650 0.961609 0.000000 3.428737 3.124842 4.201382 3.766353 2.169138 3.056179 2.282598 4.395976 4.065465 3.440640 4.377107 3.495134 4.359005 1.672307 2.162657 0.996995 1.578990 0.000000 4.796580 4.395982 5.740935 3.056114 3.404621 3.824754 3.374620 3.795051 4.153348 3.346433 3.362311 2.834873 3.565333 3.824499 4.178395 2.827363 3.546049 3.071527 0.000000 4.537926 4.065317 5.454786 3.441190 3.152456 3.404656 2.756107 4.153186 4.295919 3.151753 3.777101 3.159587 3.981556 3.346815 3.766710 1.891161 2.572847 2.271102 0.975207 0.000000 4.574778 4.376838 5.536304 2.282216 2.755354 4.178145 3.777269 3.362035 3.776989 3.765872 3.163159 1.904087 2.598766 3.373596 3.776656 3.117267 3.862564 3.047620 0.974831 1.544313 0.000000 4.048620 3.494876 4.811528 3.428371 4.537621 2.827189 3.117629 2.834929 3.159617 1.890842 1.904282 3.964239 4.726646 4.796193 4.574959 4.048514 4.940280 4.283721 2.653527 3.043230 3.039928 0.000000 4.940246 4.358454 5.650561 4.201255 5.454631 3.545824 3.862898 3.565977 3.981905 2.572558 2.599442 4.727163 5.412290 5.740604 5.536477 4.811343 5.650539 5.147867 3.187413 3.675905 3.676334 0.961607 0.000000 4.284161 3.766290 5.148327 3.124748 4.065292 3.071714 3.048420 3.056227 3.441370 2.270907 2.282546 3.428407 4.200691 4.395838 4.377291 3.494981 4.358655 3.766081 1.672057 2.168652 2.162227 0.997039 1.579080 0.000000 H16O8 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 0 0 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4613,1.9818,.0095;1.526,1.3599,-.7671;2.0797,2.7016,-.1456;-1.5258,.769,1.3592;.4196,-.0998,2.1459;1.364,.1331,-1.8918;1.523,-.7028,-1.4162;-1.3619,1.8933,.1324;-.4205,2.1459,.0995;.4228,.0994,-2.1448;-1.5204,1.4177,-.7036;-1.4621,-.0077,1.981;-2.0812,.1474,2.7003;1.361,-.134,1.8938;1.5209,.7019,1.4183;1.4599,-1.9829,-.0073;2.0772,-2.7035,.1489;1.5239,-1.3611,.7694;-1.3632,-1.8923,-.1344;-.422,-2.1454,-.1002;-1.5225,-1.4163,.7013;-1.459,.0087,-1.9832;-2.0762,-.1464,-2.704;-1.5243,-.768,-1.3614; 0.9191860 0.8913434 0.8912720 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= 272 RedAO= T EigKep= 3.79D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 280 280 280 280 280 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -611.815147547868 -611.815147548 1 6.098334250684e+02 -2.468544378483e+03 7.362197021782e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415415034 LenY= 1415336193 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= 24. Will process 25 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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. 7321 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=700369293. 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.24D-14 1.33D-09 XBig12= 3.46D+01 1.53D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.24D-14 1.33D-09 XBig12= 1.46D+00 2.22D-01. 72 vectors produced by pass 2 Test12= 1.24D-14 1.33D-09 XBig12= 1.30D-02 2.11D-02. 72 vectors produced by pass 3 Test12= 1.24D-14 1.33D-09 XBig12= 3.75D-05 1.40D-03. 72 vectors produced by pass 4 Test12= 1.24D-14 1.33D-09 XBig12= 4.77D-08 3.67D-05. 42 vectors produced by pass 5 Test12= 1.24D-14 1.33D-09 XBig12= 2.96D-11 6.87D-07. 3 vectors produced by pass 6 Test12= 1.24D-14 1.33D-09 XBig12= 1.93D-14 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 405 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 70.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 69.814 0.001 70.434 -0.001 -0.000 70.432 82.239 0.001 82.914 -0.002 -0.000 82.911 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3058.700S Thu May 4 15:22:43 2023 -19.13910 -19.13910 -19.13910 -19.13909 -19.12001 -19.12001 -19.12001 -19.12000 -1.03859 -1.02920 -1.02768 -1.02768 -1.00775 -1.00775 -1.00610 -0.99788 -0.55867 -0.55564 -0.55562 -0.55431 -0.53211 -0.53164 -0.52835 -0.52835 -0.45470 -0.42542 -0.42157 -0.42157 -0.39542 -0.39541 -0.39030 -0.36399 -0.33718 -0.33717 -0.33611 -0.33599 -0.32436 -0.31811 -0.31764 -0.31764 -0.00535 0.02936 0.03025 0.03026 0.08461 0.08462 0.08808 0.09294 0.10037 0.10581 0.14217 0.14552 0.14561 0.14564 0.15604 0.15923 0.15925 0.17724 0.18154 0.18156 0.20366 0.22145 0.22146 0.22806 0.23211 0.23212 0.23679 0.25042 0.25143 0.25146 0.25177 0.26432 0.26774 0.26780 0.26930 0.27673 0.28972 0.28975 0.29764 0.31273 0.31363 0.39598 0.43131 0.43140 0.45554 0.46675 0.47280 0.47284 0.51445 0.51704 0.54539 0.54542 0.55187 0.56137 0.56442 0.56447 0.57048 0.60745 0.60747 0.61370 0.64434 0.65440 0.66246 0.66249 0.92122 0.92129 0.93430 0.94932 0.94936 0.95918 0.96600 0.99033 0.99040 1.00111 1.02720 1.03477 1.03894 1.03900 1.04878 1.05119 1.05121 1.05978 1.07998 1.09682 1.09689 1.09937 1.10423 1.19378 1.19826 1.23081 1.26991 1.26996 1.28669 1.30564 1.30569 1.30918 1.31293 1.35006 1.35012 1.39676 1.39683 1.40155 1.41992 1.44625 1.45992 1.47053 1.49801 1.49810 1.51134 1.54108 1.54393 1.56916 1.56921 1.57688 1.61706 1.61933 1.61942 1.68077 1.72737 1.72744 1.74019 1.74026 1.77004 1.79020 1.81890 1.81896 1.82370 1.83984 2.02564 2.03587 2.03608 2.03610 2.15900 2.19354 2.19357 2.21172 2.27954 2.30147 2.30167 2.30681 2.37707 2.37708 2.39575 2.43545 2.49582 2.49999 2.50932 2.50939 2.62980 2.62983 2.63839 2.64371 2.68059 2.73333 2.75360 2.75367 2.81641 2.81651 2.85285 2.90055 3.04496 3.06664 3.06668 3.06904 3.10899 3.11195 3.12461 3.13016 3.13018 3.15090 3.15099 3.15103 3.19500 3.19503 3.20048 3.21692 3.29602 3.30719 3.31399 3.31402 3.34143 3.34147 3.35813 3.37184 3.65322 3.66409 3.66411 3.69161 3.74757 3.75479 3.75487 3.77122 3.89509 3.90441 3.90465 3.90470 3.92471 3.92476 3.93682 3.95278 4.99759 4.99760 5.00442 5.00812 5.00814 5.01167 5.02241 5.08392 5.37913 5.39329 5.39336 5.41370 5.42680 5.46303 5.48206 5.48209 5.64945 5.64949 5.65873 5.66288 5.66855 5.69345 5.69350 5.73514 49.90555 49.90560 49.91473 49.91969 49.92812 49.94759 49.94761 49.96417 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 22 23 24 O H H H H O H O H H H O H O H O H H O H H O H H -0.769235 0.399769 0.312856 0.399727 0.340855 -0.626302 0.341962 -0.626305 0.340888 0.340936 0.342050 -0.769222 0.312875 -0.626323 0.342021 -0.769189 0.312853 0.399767 -0.626381 0.340917 0.342119 -0.769255 0.312883 0.399735 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 6 8 12 14 16 19 22 O O O O O O O O -0.056610 0.056596 0.056633 -0.056620 0.056553 -0.056569 0.056655 -0.056638 0.00000 2.47061720e-05 -2.39281040e-04 -2.44164092e-04 6.98142334e+01 8.49947242e-04 7.04342331e+01 -1.42661625e-03 -1.29540760e-04 7.04319921e+01 -6.0533 -4.3324 -4.3236 -0.0010 -0.0007 -0.0005 77.9775 81.5629 81.5856 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 58 59 60 61 62 63 64 65 66 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 77.9775 81.5628 81.5856 81.8136 88.0514 124.2466 177.3341 177.8165 177.8794 186.3867 202.5218 221.9749 222.1707 222.2371 288.0200 288.5967 301.5704 301.6618 304.4415 329.9364 330.0062 345.7771 458.5202 468.0328 495.1554 495.2124 532.7535 586.0249 586.0856 595.6199 638.9038 688.5003 707.7723 707.9001 773.5678 773.6798 788.4444 884.9311 1014.4111 1014.5913 1093.7663 1127.2753 1634.3978 1637.3692 1637.4446 1655.2222 1695.7853 1705.2873 1705.3043 1734.2353 3151.6781 3179.6771 3212.5418 3212.9513 3601.4299 3604.4243 3604.5405 3616.7406 3628.9271 3659.7928 3659.9644 3676.9050 3881.5608 3881.6112 3881.6635 3882.0121 6.4676 6.5716 6.5725 6.1929 6.8611 8.1550 5.5344 4.9854 4.9842 4.8141 5.9028 4.9620 5.2664 5.2762 3.0323 5.2676 4.5965 4.5938 1.3219 1.2063 1.2064 1.1759 1.0432 1.0692 1.0701 1.0700 1.0215 1.0686 1.0685 1.0306 1.0529 1.0454 1.0327 1.0328 1.0779 1.0779 1.1007 1.0863 1.0422 1.0422 1.0366 1.0383 1.0770 1.0709 1.0709 1.0705 1.0716 1.0697 1.0697 1.0619 1.0683 1.0681 1.0675 1.0675 1.0461 1.0505 1.0505 1.0525 1.0777 1.0792 1.0792 1.0833 1.0662 1.0662 1.0662 1.0664 0.0232 0.0258 0.0258 0.0244 0.0313 0.0742 0.1025 0.0929 0.0929 0.0985 0.1426 0.1441 0.1532 0.1535 0.1482 0.2585 0.2463 0.2463 0.0722 0.0774 0.0774 0.0828 0.1292 0.1380 0.1546 0.1546 0.1708 0.2162 0.2163 0.2154 0.2532 0.2920 0.3048 0.3049 0.3801 0.3801 0.4031 0.5012 0.6319 0.6321 0.7307 0.7774 1.6950 1.6916 1.6918 1.7280 1.8156 1.8327 1.8328 1.8816 6.2519 6.3626 6.4908 6.4925 7.9944 8.0410 8.0415 8.1118 8.3622 8.5164 8.5170 8.6290 9.4650 9.4652 9.4655 9.4681 1.9994 2.6076 2.6059 0.0005 0.6398 0.0000 0.0018 0.7883 0.8006 0.0102 0.0000 10.8684 14.6328 14.7422 0.0085 1.6959 89.5685 89.5232 0.0028 9.3801 9.2568 115.5384 0.0006 30.0423 102.1150 102.0275 10.2260 62.1087 62.0387 0.0007 0.0010 8.3086 3.9337 4.0984 625.6559 625.2742 338.0983 0.0003 71.4748 71.6110 0.0028 199.6257 215.5913 86.5519 86.6105 0.0008 0.0002 60.0068 60.0726 45.2187 0.0177 8.4921 1872.1918 1870.7839 509.1491 167.1644 165.0686 0.0302 0.0296 736.6762 737.2814 1173.8312 90.8533 91.3357 61.8196 0.3944 0.02 0.07 0.20 0.01 0.12 0.16 0.03 0.07 0.26 0.01 0.16 -0.12 -0.02 -0.11 -0.10 -0.02 0.19 0.10 0.05 0.14 -0.01 -0.02 0.10 -0.19 -0.02 0.10 -0.11 -0.02 0.11 0.10 0.05 -0.01 -0.14 0.02 0.20 -0.07 0.03 0.26 -0.07 -0.02 -0.19 -0.10 0.05 -0.14 0.01 0.02 -0.07 -0.20 0.03 -0.07 -0.26 0.01 -0.12 -0.16 -0.02 -0.10 0.19 -0.02 -0.10 0.11 0.05 0.01 0.14 0.02 -0.20 0.07 0.03 -0.26 0.07 0.01 -0.16 0.12 0.11 0.09 -0.11 0.15 0.11 -0.13 0.12 0.09 -0.05 -0.09 -0.07 0.13 -0.15 0.07 -0.06 0.18 0.09 -0.13 0.18 0.10 -0.12 0.13 -0.10 0.12 0.11 -0.05 0.10 0.16 0.07 -0.06 0.15 -0.12 0.12 -0.18 -0.08 0.12 -0.16 -0.02 0.13 -0.17 0.09 -0.14 -0.18 0.10 -0.12 -0.12 0.08 -0.11 -0.13 0.09 -0.05 -0.16 0.10 -0.13 -0.13 -0.10 0.12 -0.12 -0.05 0.10 -0.16 -0.11 0.12 0.18 -0.08 0.12 0.17 -0.02 0.12 0.09 -0.07 0.13 -0.18 -0.12 -0.08 -0.09 -0.13 -0.07 -0.16 -0.13 -0.02 -0.15 0.13 0.10 -0.11 -0.10 -0.05 0.13 -0.12 -0.10 0.15 -0.12 -0.12 -0.18 0.13 0.09 -0.15 0.06 0.07 0.11 -0.10 -0.05 -0.18 0.12 0.10 -0.12 0.11 0.08 -0.12 0.05 0.09 -0.13 -0.12 -0.10 -0.16 -0.12 -0.12 0.18 -0.12 -0.08 0.16 -0.12 -0.02 0.09 -0.13 -0.07 0.18 0.13 0.09 0.16 0.06 0.07 0.18 0.12 0.10 0.12 0.11 0.08 0.12 0.05 0.09 0.15 0.13 0.11 0.18 -0.14 0.01 0.06 -0.09 -0.04 0.25 -0.19 0.02 -0.06 0.04 -0.09 -0.17 -0.00 0.02 -0.15 0.00 -0.11 -0.10 0.02 -0.10 0.15 0.11 0.00 0.17 0.02 0.01 -0.17 0.01 -0.03 0.11 0.09 0.02 -0.18 -0.01 -0.14 -0.25 -0.02 -0.19 -0.15 0.00 0.11 -0.11 -0.02 0.09 0.18 0.14 -0.01 0.25 0.20 -0.02 0.06 0.09 0.04 0.15 -0.11 0.00 0.17 -0.02 -0.00 0.10 -0.10 -0.02 -0.18 0.01 0.14 -0.25 0.02 0.19 -0.06 -0.04 0.09 0.00 -0.21 0.09 -0.01 -0.10 -0.01 -0.04 -0.16 0.15 -0.01 -0.01 0.10 0.01 -0.06 0.23 0.00 0.08 -0.20 -0.01 0.10 -0.17 0.00 -0.20 -0.08 0.01 -0.23 -0.06 0.01 0.06 -0.23 -0.01 -0.17 -0.10 0.00 0.09 0.21 -0.04 0.15 0.16 0.00 -0.08 0.20 -0.01 -0.10 0.17 0.00 0.21 -0.09 -0.04 0.16 -0.15 -0.01 0.10 0.01 0.00 0.20 0.08 0.01 0.23 0.06 -0.01 0.17 0.10 0.00 -0.09 -0.21 -0.04 -0.15 -0.16 -0.01 0.01 -0.10 -0.14 -0.18 0.01 -0.07 -0.12 -0.04 -0.17 -0.14 0.06 0.07 0.04 -0.12 0.12 -0.02 0.11 0.15 0.00 -0.21 0.12 0.04 -0.13 -0.15 0.21 0.00 -0.12 0.11 0.02 0.12 0.02 -0.11 -0.12 0.13 0.04 0.14 -0.01 -0.18 0.17 -0.06 -0.14 0.15 -0.00 0.21 0.12 -0.04 0.13 -0.14 0.18 -0.01 -0.17 0.14 -0.07 -0.07 0.12 0.04 -0.15 -0.21 -0.00 -0.12 -0.11 -0.02 -0.12 -0.13 -0.04 0.14 0.01 0.18 0.17 0.06 0.14 0.07 -0.04 0.12 -0.10 0.08 -0.09 -0.12 0.08 -0.09 -0.16 0.12 -0.14 0.11 0.09 0.08 -0.17 -0.05 0.04 -0.15 0.12 -0.12 -0.07 0.12 -0.16 0.14 0.11 0.11 0.16 0.04 0.06 -0.18 0.07 -0.04 0.06 0.15 0.11 0.11 0.09 0.09 0.17 0.15 0.13 -0.14 -0.10 0.11 -0.07 -0.11 0.14 -0.12 -0.09 0.10 -0.19 -0.14 0.16 -0.12 -0.08 0.09 0.16 -0.11 -0.11 0.18 -0.04 -0.06 0.07 -0.15 -0.11 0.11 -0.10 -0.08 0.18 -0.16 -0.13 0.13 -0.09 -0.08 -0.17 0.11 -0.11 -0.05 0.01 -0.02 -0.29 0.20 -0.22 0.16 0.04 -0.06 -0.16 -0.12 0.02 0.11 -0.12 0.11 0.06 -0.08 0.20 0.17 -0.04 0.03 0.18 -0.07 -0.03 0.15 -0.12 0.01 0.08 0.01 0.02 0.10 0.05 -0.02 0.15 0.13 -0.00 -0.13 -0.12 0.12 -0.07 -0.09 0.22 0.16 0.11 -0.10 0.28 0.19 -0.20 0.04 0.00 -0.01 -0.16 -0.05 0.02 -0.17 -0.07 -0.04 -0.08 -0.00 0.01 -0.09 0.04 -0.03 -0.13 0.12 -0.02 -0.15 0.03 -0.06 0.10 0.02 0.05 0.15 0.06 0.04 0.14 0.01 0.13 0.05 0.02 0.00 -0.17 0.03 -0.07 0.16 -0.03 -0.04 0.08 -0.02 0.01 -0.12 -0.11 -0.12 -0.16 -0.02 -0.12 0.18 0.03 -0.07 -0.07 -0.21 -0.09 0.16 0.11 0.11 0.29 0.21 0.19 -0.16 -0.02 -0.04 -0.08 -0.01 0.01 -0.10 0.02 0.04 -0.14 0.01 0.13 -0.15 0.06 0.04 0.12 -0.11 -0.12 0.15 -0.01 -0.12 0.07 -0.21 -0.08 -0.16 0.11 0.11 -0.29 0.21 0.20 -0.05 0.02 0.01 0.04 -0.15 0.07 -0.03 -0.17 0.06 0.16 -0.25 0.09 -0.03 0.06 0.17 -0.02 0.08 -0.08 -0.05 -0.09 0.15 -0.07 -0.10 0.17 -0.04 0.15 0.10 -0.02 0.08 0.08 -0.03 -0.08 0.08 -0.07 0.17 0.10 0.04 0.07 0.15 0.16 0.09 0.25 -0.04 0.10 -0.15 -0.07 0.10 -0.17 0.04 0.15 -0.07 0.16 0.25 -0.09 -0.03 0.17 -0.06 -0.04 -0.15 -0.10 -0.02 -0.08 -0.08 -0.07 -0.17 -0.10 0.04 -0.07 -0.15 0.16 -0.09 -0.25 -0.03 -0.06 -0.17 0.15 0.15 -0.03 0.15 0.18 -0.03 0.14 0.16 -0.03 -0.15 0.03 0.18 0.13 -0.03 0.12 0.13 0.04 -0.14 0.13 0.05 -0.13 -0.13 0.14 0.04 -0.13 0.12 0.03 0.13 0.03 -0.12 -0.13 0.13 0.05 -0.15 0.03 0.15 -0.14 0.03 0.16 0.13 -0.04 0.14 0.13 -0.05 0.13 0.15 -0.15 0.03 0.14 -0.16 0.03 0.15 -0.18 0.03 -0.13 -0.14 -0.04 -0.13 -0.12 -0.03 -0.13 -0.13 -0.05 -0.15 -0.03 -0.15 -0.14 -0.03 -0.16 -0.15 -0.03 -0.18 -0.14 -0.01 0.02 -0.03 -0.02 0.04 -0.29 0.11 -0.00 -0.06 0.05 0.03 0.22 0.01 0.12 0.16 -0.06 0.07 0.05 -0.07 0.09 0.15 0.05 0.03 0.18 -0.08 0.02 0.20 -0.03 -0.07 0.07 0.05 0.04 -0.18 0.05 0.04 -0.34 0.06 -0.09 0.18 0.01 -0.02 0.11 0.03 -0.02 -0.19 0.05 -0.08 -0.33 -0.08 -0.12 -0.05 0.02 -0.06 0.19 -0.04 -0.04 0.24 0.11 -0.03 0.09 -0.06 -0.05 -0.15 -0.05 -0.02 -0.28 -0.07 0.09 -0.02 -0.05 -0.01 0.18 0.14 -0.16 0.07 0.02 -0.06 0.21 0.08 -0.36 -0.09 -0.03 0.04 0.00 -0.08 0.09 -0.08 -0.13 0.13 -0.15 -0.11 0.20 -0.18 0.03 -0.02 -0.21 0.12 -0.03 -0.08 -0.07 0.12 -0.11 -0.01 -0.01 -0.04 -0.04 0.02 -0.08 -0.10 0.00 0.02 -0.15 0.15 0.12 -0.13 0.22 -0.12 0.13 -0.14 -0.09 0.11 -0.34 -0.05 0.01 -0.04 0.12 0.04 -0.01 0.13 0.09 -0.02 0.08 0.01 0.01 0.10 -0.02 0.03 0.19 -0.08 -0.03 0.10 -0.01 0.05 -0.07 -0.03 -0.03 -0.09 -0.04 -0.02 -0.13 0.01 -0.09 -0.06 0.05 0.01 0.16 0.02 0.10 -0.15 0.01 0.03 -0.10 0.00 -0.01 0.05 -0.15 -0.14 0.04 -0.11 -0.07 -0.18 0.02 0.11 0.14 -0.22 -0.12 -0.15 0.15 0.14 -0.14 0.36 0.10 0.14 0.01 0.04 0.09 0.00 -0.00 0.08 -0.03 -0.03 0.15 0.02 -0.09 0.09 -0.05 -0.02 -0.06 -0.14 -0.14 -0.05 -0.11 -0.07 -0.14 -0.21 -0.12 0.16 0.16 0.14 0.16 0.36 0.10 0.06 0.06 0.01 -0.05 0.08 0.10 -0.05 0.06 0.12 0.21 -0.11 0.23 0.05 -0.10 0.06 -0.00 0.03 0.20 -0.04 -0.12 -0.07 -0.18 -0.12 -0.04 0.04 0.06 -0.10 -0.00 0.20 -0.01 -0.00 -0.03 -0.20 0.19 0.02 -0.10 0.05 -0.08 0.07 -0.22 -0.23 -0.13 -0.04 0.12 0.07 -0.18 0.12 0.04 -0.05 -0.08 -0.10 0.21 0.11 -0.23 -0.05 -0.06 -0.12 0.04 -0.06 0.10 -0.00 -0.20 0.01 0.19 -0.02 0.10 0.05 0.08 -0.07 -0.22 0.23 0.13 0.05 0.10 -0.06 0.04 0.07 0.15 0.01 0.05 0.19 -0.09 0.15 -0.01 0.00 0.21 -0.06 -0.05 0.20 -0.01 -0.02 -0.16 -0.09 0.08 -0.18 -0.17 -0.03 -0.10 0.18 -0.05 -0.03 0.20 -0.05 -0.20 0.01 0.04 -0.17 0.20 0.03 0.17 -0.09 -0.05 0.03 -0.13 -0.02 0.16 0.09 0.08 0.18 0.17 0.04 -0.07 -0.15 -0.09 -0.15 0.01 0.01 -0.05 -0.19 -0.03 0.10 -0.18 -0.05 0.03 -0.20 0.04 0.17 -0.20 0.03 -0.17 0.09 -0.05 -0.03 0.13 0.00 -0.21 0.06 0.02 -0.17 -0.15 0.06 -0.20 -0.14 -0.03 -0.13 -0.15 0.03 -0.00 0.02 -0.04 0.18 0.21 0.06 0.18 0.16 0.12 0.11 0.02 -0.02 -0.00 -0.01 0.02 -0.14 -0.12 0.04 0.18 0.22 -0.19 0.06 -0.01 0.07 0.01 0.03 -0.20 -0.17 -0.16 -0.06 0.18 0.16 -0.12 0.11 0.02 -0.02 -0.17 -0.15 0.02 -0.13 -0.15 -0.06 -0.20 -0.14 0.02 -0.00 -0.01 -0.02 -0.13 -0.12 0.18 0.05 -0.01 -0.07 0.01 0.03 0.20 -0.18 -0.16 -0.03 -0.00 0.02 0.07 -0.03 0.01 0.03 -0.02 -0.00 -0.20 0.16 -0.18 -0.06 0.14 -0.20 -0.02 0.12 -0.14 -0.02 0.01 -0.00 -0.19 0.01 0.06 -0.06 -0.16 0.18 -0.04 -0.21 0.18 0.02 0.12 -0.14 -0.12 -0.02 0.11 -0.02 0.15 -0.17 0.03 0.15 -0.13 0.02 0.01 -0.00 0.19 0.01 0.06 -0.07 -0.03 0.01 0.20 0.16 -0.18 -0.03 -0.02 -0.00 0.06 -0.16 0.18 0.04 -0.21 0.18 0.12 -0.02 0.11 0.02 0.15 -0.17 -0.03 0.15 -0.13 0.06 0.14 -0.20 -0.02 -0.00 -0.05 -0.04 0.01 -0.07 0.31 -0.24 0.17 0.04 0.07 0.01 0.06 -0.06 0.14 0.02 0.04 0.02 -0.11 0.07 0.12 -0.02 -0.02 0.04 -0.06 0.14 0.06 0.06 0.06 -0.14 0.11 -0.12 0.07 0.02 0.05 -0.00 -0.31 -0.17 -0.24 0.02 -0.04 -0.02 -0.11 -0.07 -0.12 -0.02 0.00 0.05 0.31 0.24 -0.17 -0.04 -0.01 0.07 -0.02 0.02 -0.04 -0.06 -0.14 -0.06 0.11 0.12 -0.07 0.02 -0.05 0.00 -0.31 0.17 0.24 0.04 -0.07 -0.01 0.00 0.02 0.02 0.07 0.05 0.01 -0.05 0.08 0.07 0.04 0.01 -0.00 0.06 -0.01 0.17 -0.00 -0.03 -0.04 0.05 -0.01 -0.01 0.01 -0.02 0.00 0.02 -0.06 -0.07 -0.06 -0.01 0.17 -0.12 0.08 -0.03 0.03 0.03 0.03 -0.47 -0.26 -0.34 0.00 -0.03 -0.04 -0.05 -0.01 -0.01 -0.00 0.02 0.02 0.04 0.08 0.07 -0.07 0.05 0.01 -0.01 -0.02 0.00 -0.02 -0.06 -0.07 0.12 0.08 -0.03 -0.03 0.03 0.03 0.47 -0.26 -0.34 -0.04 0.01 -0.00 0.03 -0.03 0.03 0.04 0.00 0.01 -0.47 0.34 -0.26 -0.07 -0.01 0.05 -0.02 0.07 -0.06 0.01 -0.00 -0.02 -0.12 0.03 0.08 0.00 0.04 -0.03 0.06 -0.17 -0.01 0.02 0.07 -0.06 -0.05 0.01 -0.01 -0.00 -0.02 0.02 0.05 -0.07 0.08 -0.01 -0.00 -0.02 0.12 0.03 0.08 -0.03 -0.03 0.03 0.47 0.34 -0.26 -0.04 0.00 0.01 -0.00 0.04 -0.03 -0.06 -0.17 -0.01 0.05 0.01 -0.01 0.00 -0.02 0.02 -0.04 -0.07 0.08 0.07 -0.01 0.05 -0.03 0.03 -0.00 0.04 0.06 -0.02 0.30 -0.19 0.31 0.04 -0.02 -0.06 -0.01 -0.07 -0.04 0.02 -0.02 -0.02 -0.09 0.02 0.08 0.02 -0.02 0.02 -0.01 0.04 -0.07 -0.01 0.07 0.04 -0.09 0.08 -0.02 -0.03 -0.00 -0.03 0.30 0.31 0.19 0.02 0.02 0.02 -0.09 -0.02 -0.08 -0.03 -0.03 0.00 0.30 0.19 -0.31 0.04 -0.06 0.02 0.02 0.02 -0.02 -0.01 -0.04 0.07 -0.09 -0.08 0.02 -0.03 0.00 0.03 0.30 -0.31 -0.19 0.04 0.02 0.06 0.00 0.01 0.01 -0.16 -0.17 0.14 0.09 -0.14 -0.31 0.16 -0.14 -0.17 0.04 0.01 0.12 0.01 0.01 0.01 0.03 -0.08 -0.16 -0.01 -0.01 0.01 -0.04 0.13 -0.01 0.04 -0.01 -0.12 -0.03 0.16 -0.08 -0.00 -0.01 0.01 -0.09 0.31 -0.14 0.01 -0.01 -0.01 0.03 0.08 0.16 0.00 -0.01 -0.01 0.09 0.14 0.31 -0.16 0.18 -0.14 -0.01 0.01 -0.01 -0.04 -0.13 0.01 -0.03 -0.16 0.08 -0.00 0.01 -0.01 -0.09 -0.31 0.14 0.16 0.14 0.17 -0.02 0.01 0.00 -0.18 -0.13 0.10 0.18 -0.20 -0.19 -0.18 0.10 0.13 -0.03 0.10 -0.14 0.01 0.01 -0.01 0.20 -0.01 -0.12 0.01 -0.01 -0.01 -0.03 0.14 0.10 -0.03 -0.10 0.14 0.20 -0.12 0.01 -0.02 0.00 -0.01 0.18 -0.19 0.20 0.01 -0.01 0.01 0.20 0.01 0.12 -0.02 -0.01 -0.00 0.18 0.20 0.19 -0.18 0.13 -0.10 0.01 0.01 0.01 -0.03 -0.14 -0.10 0.20 0.12 -0.01 -0.02 -0.00 0.01 0.18 0.19 -0.20 -0.18 -0.10 -0.13 0.01 -0.01 -0.02 0.26 0.18 -0.14 -0.10 0.17 0.39 0.04 -0.01 -0.02 0.06 -0.06 0.16 -0.02 -0.01 0.01 0.14 -0.03 -0.08 -0.00 0.01 0.01 0.05 -0.19 -0.13 -0.06 -0.06 0.16 -0.18 -0.02 0.06 -0.02 -0.01 -0.01 0.12 0.15 0.07 0.02 -0.01 0.01 -0.14 -0.03 -0.08 -0.01 -0.01 -0.02 0.10 0.17 0.39 -0.26 0.18 -0.14 0.00 0.01 0.01 -0.05 -0.19 -0.13 0.18 -0.02 0.06 0.02 -0.01 -0.01 -0.12 0.15 0.07 -0.04 -0.01 -0.02 0.02 -0.01 0.01 -0.05 -0.02 0.01 -0.12 0.07 -0.15 0.26 -0.14 -0.18 0.05 -0.13 0.19 0.00 0.01 -0.01 0.18 0.06 0.02 -0.02 0.01 0.01 -0.06 0.16 0.06 -0.05 -0.13 0.19 0.14 -0.08 0.03 0.01 -0.02 0.01 -0.10 0.39 -0.17 -0.00 0.01 -0.01 -0.18 0.06 0.02 -0.02 -0.01 0.01 0.12 0.07 -0.15 0.04 -0.02 0.01 0.02 0.01 0.01 0.06 0.16 0.06 -0.14 -0.08 0.03 -0.01 -0.02 0.01 0.10 0.39 -0.17 -0.26 -0.14 -0.18 -0.00 0.01 0.00 0.08 -0.16 0.14 0.03 -0.04 -0.10 0.08 0.14 0.16 0.02 -0.28 0.06 0.01 0.00 0.01 -0.22 -0.15 -0.18 0.01 0.01 -0.00 0.02 -0.06 -0.28 0.02 0.28 -0.06 -0.22 -0.18 0.15 -0.00 0.00 -0.01 0.03 -0.11 0.04 0.01 -0.00 -0.01 -0.22 0.15 0.18 -0.00 -0.01 -0.00 0.03 0.04 0.10 0.09 0.16 -0.14 0.01 -0.01 0.00 0.02 0.06 0.28 -0.22 0.18 -0.15 -0.00 -0.00 0.01 0.03 0.10 -0.04 0.08 -0.14 -0.16 0.02 -0.00 0.01 -0.13 0.03 -0.03 -0.05 0.03 -0.12 -0.11 0.12 0.12 0.03 -0.40 0.10 -0.01 0.01 0.00 0.42 0.08 -0.02 0.00 -0.01 -0.00 -0.01 0.02 0.04 -0.03 -0.40 0.10 0.03 0.05 -0.04 -0.00 0.03 -0.02 0.10 -0.20 0.12 0.01 0.01 0.00 -0.42 0.08 -0.02 -0.02 -0.00 0.01 0.05 0.03 -0.12 0.13 0.03 -0.03 -0.00 -0.01 -0.00 0.01 0.03 0.04 -0.03 0.05 -0.04 0.00 0.03 -0.02 -0.10 -0.20 0.12 0.11 0.12 0.12 0.00 -0.02 -0.03 0.11 0.12 -0.12 -0.10 0.12 0.20 -0.13 -0.03 -0.03 -0.01 0.04 -0.02 -0.00 -0.00 0.01 -0.03 -0.04 -0.05 -0.01 0.00 -0.01 -0.03 0.10 0.40 0.01 0.04 -0.03 0.42 -0.02 -0.08 0.02 0.01 0.00 -0.05 -0.12 -0.03 0.00 -0.00 0.01 0.03 -0.04 -0.05 -0.00 -0.02 -0.02 0.10 0.12 0.20 -0.11 0.12 -0.12 0.01 0.00 -0.01 0.03 0.10 0.39 -0.42 -0.02 -0.08 -0.02 0.01 0.00 0.05 -0.12 -0.03 0.13 -0.03 -0.03 0.01 -0.01 -0.01 0.06 -0.03 0.02 -0.13 0.09 -0.07 -0.06 -0.02 -0.03 0.04 -0.28 0.15 0.01 -0.00 0.00 -0.33 -0.06 0.03 -0.01 -0.00 -0.00 -0.04 0.15 0.28 0.04 0.28 -0.15 0.32 -0.03 -0.06 -0.01 0.01 -0.01 0.13 0.07 0.10 0.01 0.00 -0.00 -0.33 0.06 -0.03 0.01 0.01 0.01 -0.13 -0.10 0.07 0.06 0.03 -0.02 -0.01 0.00 0.00 -0.04 -0.15 -0.29 0.33 0.03 0.06 -0.01 -0.01 0.01 0.13 -0.07 -0.09 -0.06 0.02 0.03 0.01 -0.01 0.02 -0.19 0.11 -0.09 -0.09 0.06 -0.10 0.19 0.09 0.11 0.07 0.17 0.24 -0.01 0.00 -0.00 -0.01 0.14 0.25 0.01 0.00 0.00 -0.07 0.24 -0.18 0.07 -0.18 -0.24 0.01 -0.25 0.14 -0.01 -0.02 -0.01 0.09 0.10 0.06 -0.01 -0.00 0.00 -0.01 -0.14 -0.25 0.01 0.01 -0.02 -0.09 -0.06 0.10 -0.19 -0.11 0.09 0.01 -0.00 -0.00 -0.07 -0.24 0.18 0.01 0.25 -0.14 -0.01 0.02 0.01 0.09 -0.10 -0.06 0.19 -0.09 -0.11 0.01 0.02 0.01 -0.19 0.02 -0.00 0.09 -0.08 -0.12 -0.19 -0.00 -0.02 0.11 0.08 0.37 0.00 0.00 0.00 -0.12 0.05 0.12 0.00 0.00 -0.00 0.11 -0.37 0.08 0.11 -0.08 -0.36 -0.12 0.13 -0.05 0.01 0.01 -0.02 0.09 -0.12 0.08 0.00 -0.00 -0.00 -0.12 -0.05 -0.13 0.01 -0.02 -0.01 0.09 0.08 0.12 -0.19 -0.02 0.00 0.00 -0.00 0.00 0.11 0.37 -0.08 -0.13 -0.12 0.05 0.01 -0.01 0.02 0.09 0.12 -0.08 -0.19 0.00 0.02 0.01 -0.02 -0.01 -0.13 0.16 -0.16 0.03 -0.01 0.14 0.05 -0.03 -0.03 -0.10 -0.25 -0.36 -0.01 0.01 0.00 -0.06 0.20 0.37 -0.00 0.01 0.00 0.02 -0.06 -0.03 0.10 -0.25 -0.36 -0.03 -0.05 0.04 0.00 0.00 0.02 -0.10 0.04 -0.08 0.01 0.01 0.00 0.06 0.20 0.37 -0.01 -0.02 -0.01 -0.03 -0.01 0.14 0.12 0.16 -0.16 0.00 0.01 0.00 -0.02 -0.06 -0.03 0.03 -0.05 0.04 -0.00 0.00 0.02 0.10 0.04 -0.08 -0.05 -0.03 -0.03 -0.00 0.02 -0.00 -0.05 -0.03 0.03 0.10 -0.08 -0.04 -0.12 -0.16 -0.16 0.02 -0.03 0.06 0.00 0.00 -0.01 0.03 0.04 0.05 -0.01 0.00 -0.01 0.10 -0.36 0.25 -0.02 -0.03 0.06 -0.06 0.37 -0.20 0.01 -0.01 0.02 0.03 0.14 0.01 -0.00 0.00 -0.01 -0.03 0.04 0.05 0.00 0.02 -0.00 -0.10 -0.08 -0.04 0.05 -0.03 0.03 0.01 0.00 -0.01 -0.10 -0.36 0.25 0.06 0.37 -0.20 -0.01 -0.01 0.02 -0.03 0.14 0.01 0.13 -0.16 -0.16 -0.01 -0.01 -0.01 0.07 -0.01 -0.01 0.03 -0.03 0.05 -0.03 0.05 0.05 0.11 0.13 0.38 0.01 -0.01 -0.04 -0.10 0.24 0.45 0.00 -0.01 0.00 -0.03 0.12 -0.00 -0.11 0.13 0.38 0.04 0.04 -0.03 -0.01 0.00 -0.02 0.10 -0.05 0.09 -0.01 -0.01 -0.04 0.10 0.24 0.45 0.01 -0.01 -0.01 -0.03 -0.03 0.05 -0.07 -0.01 -0.01 -0.00 -0.01 0.00 0.03 0.12 -0.00 -0.04 0.04 -0.03 0.01 0.00 -0.02 -0.10 -0.05 0.09 0.03 0.05 0.05 0.01 -0.02 -0.00 0.03 0.05 -0.05 -0.10 0.09 0.05 0.07 -0.01 0.01 -0.03 -0.01 -0.12 -0.00 0.00 0.01 -0.04 -0.03 -0.04 0.01 -0.04 0.01 -0.11 0.38 -0.13 0.03 -0.00 -0.12 -0.10 0.45 -0.24 -0.01 -0.01 0.01 0.03 0.05 0.03 0.00 0.00 0.01 0.04 -0.03 -0.04 -0.01 -0.02 -0.00 0.10 0.09 0.06 -0.03 0.05 -0.05 -0.01 -0.04 0.01 0.11 0.38 -0.13 0.10 0.45 -0.24 0.01 -0.01 0.01 -0.03 0.05 0.03 -0.07 -0.01 0.01 -0.01 -0.00 -0.02 0.10 0.00 -0.01 0.04 -0.00 0.18 0.10 -0.01 -0.00 0.06 0.15 0.22 -0.02 0.01 0.03 0.16 -0.13 -0.29 -0.02 0.03 -0.01 0.06 -0.22 0.15 0.06 -0.15 -0.23 0.16 -0.29 0.13 -0.01 -0.02 0.00 0.04 0.18 0.00 -0.02 -0.01 -0.03 0.16 0.13 0.29 -0.01 0.00 0.02 0.04 0.00 -0.18 0.10 -0.00 0.01 -0.02 -0.03 0.01 0.06 0.23 -0.15 0.16 0.29 -0.13 -0.01 0.02 -0.00 0.04 -0.18 -0.00 0.10 0.01 0.00 -0.00 0.01 0.02 -0.12 -0.01 0.02 0.07 -0.09 -0.16 0.12 -0.02 -0.01 -0.08 -0.16 -0.30 0.01 -0.01 -0.02 -0.06 0.12 0.24 -0.01 0.02 -0.01 0.08 -0.30 0.16 -0.09 0.16 0.30 0.06 -0.24 0.12 0.00 -0.02 0.01 -0.07 0.16 -0.09 0.01 0.01 0.02 -0.06 -0.12 -0.24 -0.00 -0.01 -0.02 0.07 0.09 0.16 -0.12 0.01 -0.02 -0.01 -0.02 0.01 0.09 0.30 -0.16 0.06 0.24 -0.12 0.00 0.02 -0.01 -0.07 -0.16 0.09 0.12 0.02 0.01 0.01 -0.01 0.01 -0.46 0.33 -0.30 0.01 -0.01 -0.02 0.01 0.01 0.01 0.03 0.17 0.17 0.02 -0.01 0.01 -0.07 -0.09 -0.10 0.01 -0.00 -0.00 0.00 -0.01 0.01 -0.03 0.16 0.17 -0.06 -0.01 0.02 -0.00 -0.00 -0.00 0.02 0.01 0.01 -0.02 -0.01 0.01 0.07 -0.09 -0.10 -0.01 -0.01 0.01 -0.01 -0.01 -0.02 0.47 0.33 -0.30 -0.01 -0.00 -0.00 -0.00 -0.01 0.01 0.06 -0.01 0.02 0.00 -0.00 -0.00 -0.02 0.01 0.01 -0.01 0.01 0.01 0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.02 0.01 -0.01 -0.47 -0.30 -0.33 0.00 0.01 0.01 -0.01 -0.00 0.00 0.06 0.02 0.01 0.02 0.01 0.01 -0.03 0.17 -0.16 -0.01 0.01 0.01 -0.07 -0.10 0.09 0.01 0.01 0.01 0.01 -0.02 0.01 0.01 -0.00 0.00 -0.06 0.02 0.01 -0.00 -0.00 0.00 0.02 0.01 -0.01 0.01 0.01 -0.01 -0.02 0.01 0.01 0.03 0.17 -0.17 0.07 -0.10 0.09 -0.01 0.01 0.01 -0.01 -0.02 0.01 0.47 -0.30 -0.33 -0.01 0.01 -0.00 0.30 -0.22 0.21 -0.00 -0.01 -0.04 -0.30 -0.21 -0.22 0.01 0.13 0.05 -0.01 0.01 -0.01 -0.02 0.11 0.18 0.01 0.01 0.01 -0.01 0.05 -0.13 0.01 -0.13 -0.05 0.02 -0.18 0.11 0.01 0.00 0.01 0.00 0.04 -0.01 -0.01 -0.01 0.01 -0.02 -0.11 -0.18 -0.01 -0.01 0.00 -0.00 0.01 0.04 0.30 0.22 -0.21 0.01 -0.01 -0.01 -0.01 -0.05 0.13 0.02 0.18 -0.11 0.01 -0.00 -0.01 0.00 -0.04 0.01 -0.30 0.21 0.22 -0.01 0.01 -0.00 0.30 -0.22 0.21 0.01 -0.01 -0.03 0.30 0.21 0.22 0.01 0.13 0.06 -0.01 0.01 -0.01 0.04 0.12 0.18 -0.01 -0.01 -0.01 0.01 -0.06 0.13 0.01 -0.13 -0.06 0.04 0.18 -0.12 -0.01 -0.00 -0.01 0.01 -0.03 0.01 -0.01 -0.01 0.01 0.04 -0.12 -0.18 -0.01 -0.01 0.00 0.01 0.01 0.03 0.30 0.22 -0.20 -0.01 0.01 0.01 0.01 0.06 -0.13 0.04 -0.18 0.12 -0.01 0.00 0.01 0.01 0.03 -0.01 0.30 -0.21 -0.22 -0.02 -0.01 0.02 0.24 0.23 -0.14 0.08 -0.12 -0.23 0.25 -0.15 -0.24 0.01 -0.12 0.07 -0.01 -0.01 0.01 0.13 0.03 0.00 -0.01 0.01 0.01 0.01 -0.07 -0.12 0.01 0.12 -0.06 0.13 0.00 -0.03 -0.02 0.02 0.01 0.08 -0.23 0.12 -0.01 0.01 -0.01 0.13 -0.03 -0.00 -0.02 0.01 -0.02 0.08 0.12 0.24 0.25 -0.24 0.15 -0.01 -0.01 -0.01 0.01 0.07 0.12 0.13 -0.00 0.03 -0.02 -0.02 -0.01 0.08 0.23 -0.12 0.25 0.14 0.24 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.37 -0.21 -0.34 0.01 -0.10 0.05 0.01 0.01 -0.00 -0.11 -0.04 -0.03 -0.01 0.01 0.00 0.01 -0.03 -0.02 -0.01 -0.10 0.05 0.04 -0.01 0.00 -0.03 0.03 0.01 0.11 -0.35 0.17 -0.01 0.01 -0.00 0.11 -0.04 -0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.03 -0.02 -0.04 -0.01 0.00 0.03 0.03 0.01 -0.11 -0.35 0.17 -0.37 -0.21 -0.34 -0.03 -0.01 0.03 0.38 0.34 -0.21 0.11 -0.18 -0.35 0.01 -0.00 -0.00 -0.01 0.02 -0.03 -0.01 -0.00 0.01 0.04 -0.00 -0.01 -0.01 0.00 0.01 0.01 -0.05 -0.11 0.01 0.02 -0.03 0.12 0.03 -0.04 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.01 -0.00 0.01 -0.03 -0.00 -0.01 0.03 -0.01 0.03 -0.11 -0.17 -0.35 -0.37 0.34 -0.21 0.01 0.00 0.01 -0.01 -0.05 -0.10 -0.11 0.03 -0.04 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.01 0.02 0.28 0.26 -0.15 0.07 -0.12 -0.24 -0.28 0.15 0.25 0.01 -0.02 0.03 -0.01 -0.00 0.01 0.03 -0.01 -0.03 0.00 -0.01 -0.00 -0.01 0.03 0.02 0.01 0.02 -0.03 -0.03 0.03 -0.01 0.02 -0.02 -0.01 -0.07 0.24 -0.12 -0.00 0.00 -0.01 0.03 0.01 0.03 -0.02 0.01 -0.02 0.07 0.12 0.24 0.28 -0.25 0.15 0.00 0.01 0.00 -0.01 -0.03 -0.02 -0.03 -0.03 0.01 0.02 0.02 0.01 -0.07 -0.24 0.12 -0.28 -0.15 -0.25 0.00 -0.00 0.00 -0.01 0.04 -0.03 0.01 -0.01 -0.03 0.01 0.03 0.04 -0.03 0.31 -0.15 0.02 0.02 -0.00 -0.33 -0.10 -0.07 -0.02 0.00 0.02 0.03 -0.15 -0.31 -0.03 -0.31 0.15 0.33 0.07 -0.10 -0.00 -0.00 -0.00 -0.01 0.03 -0.01 0.02 -0.02 0.00 -0.33 0.10 0.07 0.00 0.00 -0.00 0.01 0.01 0.03 -0.01 -0.04 0.03 -0.02 -0.00 -0.02 0.03 0.15 0.31 0.33 -0.07 0.10 -0.00 0.00 0.00 -0.01 -0.03 0.01 0.01 -0.03 -0.04 -0.00 -0.00 0.00 0.09 0.04 -0.03 0.01 -0.02 -0.06 0.11 -0.02 -0.05 -0.02 0.22 -0.11 -0.02 -0.02 0.00 0.24 0.07 0.05 0.02 -0.00 -0.03 -0.03 0.15 0.39 0.02 0.22 -0.11 -0.38 -0.07 0.11 -0.01 0.00 0.00 0.02 -0.05 0.03 0.02 -0.02 0.00 -0.24 0.07 0.05 0.00 -0.00 0.00 -0.01 -0.02 -0.06 -0.09 0.04 -0.03 -0.02 -0.00 -0.03 0.03 0.15 0.39 0.38 -0.07 0.11 0.01 0.00 0.00 -0.02 -0.05 0.03 -0.11 -0.02 -0.05 0.01 0.00 -0.00 -0.11 -0.05 0.02 -0.02 0.03 0.05 0.09 -0.03 -0.04 -0.03 0.39 -0.15 -0.02 -0.03 0.00 0.38 0.11 0.07 -0.02 0.00 0.02 0.02 -0.11 -0.22 0.03 0.39 -0.15 0.24 0.05 -0.07 -0.00 0.00 0.00 0.01 -0.06 0.02 0.02 -0.03 0.00 -0.38 0.11 0.07 -0.01 0.00 -0.00 0.02 0.03 0.05 0.11 -0.05 0.02 0.02 0.00 0.02 -0.02 -0.11 -0.22 -0.24 0.05 -0.07 0.00 0.00 0.00 -0.01 -0.06 0.02 -0.09 -0.03 -0.04 -0.01 -0.00 0.01 0.12 0.10 -0.06 0.02 -0.04 -0.09 0.12 -0.06 -0.10 -0.02 0.31 -0.12 0.02 0.02 -0.00 -0.30 -0.09 -0.07 0.02 -0.00 -0.02 -0.02 0.12 0.31 -0.02 -0.31 0.12 -0.30 -0.07 0.09 -0.01 0.01 0.00 0.02 -0.09 0.04 0.02 -0.02 0.00 -0.30 0.09 0.07 -0.01 0.00 -0.01 0.02 0.04 0.09 0.12 -0.10 0.06 0.02 0.00 0.02 -0.02 -0.12 -0.31 -0.30 0.07 -0.09 -0.01 -0.01 -0.00 0.02 0.09 -0.04 0.12 0.06 0.10 0.00 -0.02 -0.02 -0.04 0.30 0.38 -0.02 -0.03 0.00 0.04 -0.39 0.30 0.06 -0.00 -0.02 -0.00 -0.00 0.00 -0.01 0.06 -0.02 0.00 -0.00 -0.00 -0.06 -0.02 0.00 0.06 0.00 0.02 0.01 0.03 0.06 -0.00 0.03 -0.02 0.02 -0.00 -0.03 -0.00 0.00 -0.00 -0.01 -0.06 0.02 0.00 0.02 0.02 -0.02 0.03 -0.00 -0.04 -0.29 -0.38 0.00 0.00 0.00 -0.06 0.02 -0.00 0.01 -0.03 -0.06 -0.00 -0.03 0.02 0.02 0.00 0.03 0.04 0.39 -0.30 0.00 -0.02 -0.03 -0.04 0.31 0.39 -0.02 -0.03 0.00 -0.04 0.38 -0.30 0.01 -0.00 -0.01 0.00 -0.00 0.00 -0.01 0.07 -0.03 0.00 0.00 0.00 0.01 0.00 -0.00 0.01 0.00 0.01 -0.01 -0.03 -0.07 0.00 -0.02 0.02 -0.02 0.00 0.03 0.00 0.00 -0.00 -0.01 -0.07 0.03 0.00 0.02 0.02 -0.02 0.03 -0.00 -0.04 -0.30 -0.39 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.01 0.03 0.07 0.00 0.02 -0.02 -0.02 -0.00 -0.03 -0.04 -0.38 0.30 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.05 0.55 -0.43 -0.05 0.00 0.02 -0.00 0.00 -0.00 0.01 -0.02 0.01 -0.00 -0.00 -0.00 0.06 0.02 -0.01 0.05 0.00 0.02 0.00 -0.00 -0.01 0.00 -0.04 0.03 -0.03 0.00 0.04 0.00 0.00 -0.00 -0.01 -0.02 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 -0.06 0.02 -0.01 -0.00 -0.00 -0.01 -0.00 -0.04 0.03 0.03 0.00 0.04 0.05 0.55 -0.43 0.00 -0.03 -0.04 -0.05 0.43 0.54 -0.03 -0.04 0.00 0.00 0.00 0.00 -0.06 0.01 0.02 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 -0.05 -0.02 0.00 0.06 0.01 0.02 -0.01 -0.01 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.03 -0.04 0.03 -0.04 0.00 0.05 0.43 0.55 -0.00 0.00 0.00 0.05 -0.02 0.00 0.01 -0.01 -0.03 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 -0.04 -0.05 0.01 0.01 0.00 0.00 -0.05 0.04 0.32 0.00 -0.10 -0.02 -0.02 0.00 -0.08 0.30 -0.17 -0.02 0.00 0.02 0.33 0.10 0.00 0.33 -0.00 0.10 -0.08 -0.17 -0.31 -0.00 0.00 -0.00 0.01 0.00 -0.01 -0.02 0.02 -0.00 -0.08 -0.30 0.17 -0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.00 0.04 0.04 -0.02 -0.00 -0.02 0.33 -0.10 -0.00 -0.08 0.17 0.30 -0.00 -0.00 0.00 0.01 -0.00 0.01 0.00 0.05 -0.04 -0.00 -0.00 0.00 0.00 -0.01 -0.02 0.01 0.01 -0.00 0.00 -0.05 0.05 -0.39 0.00 0.12 -0.02 -0.00 -0.01 -0.02 0.06 -0.04 -0.02 0.01 0.02 0.35 0.11 0.00 0.39 0.00 0.12 -0.09 -0.20 -0.35 -0.00 0.00 -0.00 0.01 -0.00 -0.01 0.02 -0.00 -0.00 0.03 0.06 -0.04 0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.00 -0.01 -0.02 0.02 0.01 0.02 -0.36 0.11 0.00 0.09 -0.21 -0.36 0.00 0.00 -0.00 -0.01 -0.00 -0.01 -0.00 -0.05 0.05 0.00 -0.00 -0.00 -0.00 0.05 0.05 -0.01 -0.01 0.00 0.00 -0.02 0.01 0.36 0.00 -0.11 0.02 0.02 -0.01 0.09 -0.35 0.20 -0.02 -0.01 0.00 0.40 0.12 -0.00 -0.36 0.00 -0.11 -0.03 -0.04 -0.06 -0.00 0.00 0.00 0.01 -0.00 -0.01 -0.02 0.02 -0.01 -0.09 -0.36 0.20 -0.00 -0.00 -0.00 0.01 -0.01 0.00 0.00 0.05 0.05 0.02 -0.00 0.00 -0.39 0.12 -0.00 0.03 -0.04 -0.06 0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.00 -0.02 0.01 -0.00 0.00 0.00 0.00 -0.06 -0.06 -0.00 -0.00 0.00 -0.00 0.06 -0.06 0.45 -0.00 -0.13 -0.03 -0.01 -0.00 -0.04 0.14 -0.08 0.03 0.00 -0.01 -0.44 -0.13 0.00 0.44 0.00 0.13 0.04 0.08 0.14 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.03 0.01 0.00 -0.04 -0.14 0.08 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.06 0.06 0.03 -0.00 0.01 -0.44 0.13 -0.00 0.04 -0.08 -0.14 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.06 0.06 0.00 0.00 0.00 -0.00 -0.02 -0.03 -0.00 -0.00 0.00 0.00 0.03 -0.02 -0.16 0.01 0.04 0.02 -0.02 0.02 -0.09 0.40 -0.22 -0.02 -0.02 -0.02 0.16 0.04 -0.01 -0.16 -0.01 -0.04 0.09 0.22 0.40 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.02 0.02 -0.02 -0.09 -0.40 0.22 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 0.03 -0.02 0.02 0.02 0.17 -0.05 0.01 0.09 -0.22 -0.40 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 -0.00 -0.00 -0.00 0.02 0.02 0.01 0.01 -0.00 0.00 -0.04 0.03 -0.25 0.00 0.07 -0.02 -0.00 -0.00 -0.01 0.01 -0.01 -0.03 -0.02 -0.03 0.32 0.09 -0.01 0.25 0.00 0.07 0.10 0.27 0.48 0.00 0.00 -0.00 -0.01 0.01 0.02 0.02 -0.00 -0.00 0.01 0.01 -0.01 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.00 0.02 0.02 0.03 -0.02 -0.03 -0.32 0.09 -0.01 -0.10 0.27 0.48 -0.00 0.00 -0.00 0.01 0.01 0.02 -0.00 -0.04 0.03 -0.00 -0.00 -0.00 -0.00 0.03 0.04 0.01 0.02 -0.01 -0.00 0.02 -0.02 0.32 -0.01 -0.09 0.03 -0.03 0.02 -0.10 0.49 -0.27 -0.02 -0.00 0.00 0.25 0.07 -0.00 -0.32 -0.01 -0.09 -0.01 -0.01 -0.01 0.00 -0.00 0.00 0.01 -0.00 -0.01 -0.03 -0.03 0.02 0.10 0.48 -0.27 0.00 -0.00 -0.00 -0.01 0.02 -0.01 0.00 0.03 0.04 0.02 -0.00 0.00 -0.25 0.07 -0.00 0.01 -0.01 -0.01 -0.00 -0.00 0.00 -0.01 -0.00 -0.01 0.00 0.02 -0.02 -0.00 -0.00 -0.00 -0.00 0.03 0.04 0.01 0.01 -0.01 -0.00 0.04 -0.03 0.35 -0.01 -0.10 -0.03 0.02 -0.02 0.06 -0.29 0.16 -0.03 -0.02 -0.02 0.35 0.10 -0.01 0.35 0.01 0.10 0.06 0.16 0.29 -0.00 -0.00 0.00 0.01 -0.01 -0.01 -0.03 -0.02 0.02 0.06 0.29 -0.16 -0.00 0.00 0.00 0.01 -0.01 0.01 -0.00 -0.03 -0.04 -0.03 0.02 0.02 0.35 -0.10 0.01 0.06 -0.16 -0.29 -0.00 0.00 -0.00 0.01 0.01 0.01 -0.00 -0.04 0.03 -0.03 -0.04 0.00 -0.02 0.01 0.04 0.50 0.60 -0.11 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.02 0.01 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.03 -0.01 -0.03 0.00 0.00 -0.00 -0.01 -0.02 0.01 0.02 -0.03 0.00 -0.38 0.46 -0.09 0.01 0.01 0.03 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.04 0.01 0.05 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 0.02 -0.00 0.01 -0.03 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 -0.02 -0.00 -0.01 -0.01 -0.01 -0.02 0.03 -0.00 -0.03 -0.41 0.09 0.49 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.04 -0.05 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 -0.02 -0.03 -0.00 -0.04 0.48 0.11 0.57 -0.02 -0.04 0.01 0.02 0.02 -0.00 0.01 -0.01 -0.02 -0.26 -0.32 0.06 0.01 -0.03 0.01 0.02 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.00 -0.00 0.02 0.01 -0.00 0.02 0.00 0.00 0.00 0.00 0.01 0.02 -0.00 -0.03 -0.34 0.08 0.40 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.02 -0.03 0.00 -0.40 0.47 -0.09 0.01 0.01 0.03 -0.00 0.00 0.00 0.02 -0.01 0.00 0.00 -0.01 -0.01 0.01 0.00 0.02 -0.24 -0.05 -0.29 0.01 0.02 -0.01 -0.02 -0.02 0.00 -0.01 0.01 0.02 0.28 0.33 -0.06 0.01 -0.03 0.01 0.01 -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 0.01 0.00 0.00 0.00 0.00 0.01 0.02 -0.00 -0.03 -0.35 0.08 0.41 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.02 0.02 -0.00 0.31 -0.37 0.07 -0.01 -0.01 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.01 0.02 0.00 0.03 -0.33 -0.07 -0.39 0.01 0.03 -0.01 8 1 1 1 1 8 1 8 1 1 1 8 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 22 23 24 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 15.99491 1.00783 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 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 144.08452 1963.41241 2024.74295 2024.90515 1.0 -2.0E-5 3.0E-5 2.0E-5 0.99998 -0.00581 -3.0E-5 0.00581 0.99998 asymmetric 1 0.04411 0.04278 0.04277 0.91919 0.89134 0.89127 537040.6 112.19 117.35 117.38 117.71 126.69 178.76 255.14 255.84 255.93 268.17 291.38 319.37 319.65 319.75 414.40 415.23 433.89 434.02 438.02 474.70 474.81 497.50 659.71 673.39 712.42 712.50 766.51 843.16 843.25 856.96 919.24 990.60 1018.33 1018.51 1112.99 1113.15 1134.40 1273.22 1459.51 1459.77 1573.69 1621.90 2351.53 2355.81 2355.92 2381.50 2439.86 2453.53 2453.55 2495.18 4534.56 4574.85 4622.13 4622.72 5181.65 5185.96 5186.13 5203.68 5221.22 5265.63 5265.87 5290.25 5584.70 5584.77 5584.85 5585.35 0.204548 0.222265 0.223209 0.161941 -611.610600 -611.592883 -611.591938 -611.653206 139.473 62.763 128.949 0.000 0.000 0.000 0.889 2.981 40.807 0.889 2.981 30.466 137.696 56.802 57.676 1 0.599 1.964 3.941 2 0.600 1.962 3.853 3 0.600 1.962 3.852 4 0.600 1.962 3.847 5 0.601 1.958 3.703 6 0.610 1.929 3.033 7 0.628 1.870 2.356 8 0.628 1.870 2.351 9 0.628 1.870 2.351 10 0.632 1.858 2.263 11 0.639 1.836 2.110 12 0.648 1.808 1.943 13 0.648 1.807 1.941 14 0.648 1.807 1.941 15 0.685 1.696 1.486 16 0.685 1.695 1.482 17 0.694 1.671 1.408 18 0.694 1.671 1.408 19 0.695 1.665 1.392 20 0.713 1.616 1.260 21 0.713 1.616 1.260 22 0.724 1.584 1.185 23 0.817 1.342 0.770 24 0.825 1.321 0.743 25 0.851 1.261 0.670 26 0.851 1.261 0.670 27 0.888 1.178 0.581 28 0.943 1.062 0.474 29 0.943 1.061 0.474 30 0.953 1.041 0.457 0.325232e-74 -74.487806 -171.514512 0.395957e+20 19.597649 45.125253 0.471059e-88 -88.326925 -203.380260 1 0.264188e+01 0.421913 0.971490 2 0.252435e+01 0.402149 0.925983 3 0.252364e+01 0.402027 0.925701 4 0.251651e+01 0.400799 0.922873 5 0.233584e+01 0.368443 0.848371 6 0.164313e+01 0.215671 0.496601 7 0.113365e+01 0.054477 0.125439 8 0.113038e+01 0.053226 0.122557 9 0.112996e+01 0.053063 0.122183 10 0.107519e+01 0.031485 0.072496 11 0.983607e+00 -0.007179 -0.016529 12 0.890367e+00 -0.050431 -0.116122 13 0.889509e+00 -0.050850 -0.117086 14 0.889218e+00 -0.050992 -0.117413 15 0.664673e+00 -0.177392 -0.408461 16 0.663137e+00 -0.178397 -0.410774 17 0.630062e+00 -0.200617 -0.461937 18 0.629839e+00 -0.200771 -0.462291 19 0.623103e+00 -0.205440 -0.473043 20 0.566331e+00 -0.246929 -0.568576 21 0.566187e+00 -0.247040 -0.568830 22 0.535035e+00 -0.271618 -0.625423 23 0.371403e+00 -0.430155 -0.990467 24 0.360986e+00 -0.442510 -1.018917 25 0.333346e+00 -0.477105 -1.098574 26 0.333291e+00 -0.477176 -1.098739 27 0.299422e+00 -0.523716 -1.205901 28 0.258456e+00 -0.587614 -1.353032 29 0.258413e+00 -0.587686 -1.353196 30 0.251825e+00 -0.598902 -1.379022 0.573495e+06 5.758530 13.259505 1 0.318878e+01 0.503624 1.159637 2 0.307339e+01 0.487618 1.122781 3 0.307269e+01 0.487519 1.122554 4 0.306570e+01 0.486530 1.120277 5 0.288875e+01 0.460710 1.060825 6 0.221752e+01 0.345867 0.796388 7 0.173901e+01 0.240303 0.553317 8 0.173603e+01 0.239557 0.551600 9 0.173564e+01 0.239460 0.551377 10 0.168576e+01 0.226796 0.522217 11 0.160340e+01 0.205041 0.472124 12 0.152115e+01 0.182173 0.419469 13 0.152040e+01 0.181959 0.418977 14 0.152015e+01 0.181887 0.418810 15 0.133174e+01 0.124419 0.286486 16 0.133051e+01 0.124019 0.285564 17 0.130435e+01 0.115394 0.265705 18 0.130417e+01 0.115336 0.265570 19 0.129891e+01 0.113579 0.261526 20 0.125547e+01 0.098805 0.227508 21 0.125536e+01 0.098768 0.227422 22 0.123230e+01 0.090716 0.208882 23 0.112285e+01 0.050321 0.115869 24 0.111669e+01 0.047934 0.110372 25 0.110093e+01 0.041761 0.096157 26 0.110090e+01 0.041749 0.096130 27 0.108280e+01 0.034547 0.079549 28 0.106285e+01 0.026472 0.060953 29 0.106283e+01 0.026464 0.060935 30 0.105984e+01 0.025238 0.058114 0.100000e+01 0.000000 0.000000 0.679798e+08 7.832380 18.034721 0.101564e+07 6.006739 13.831027 as ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0001 -0.0006 -0.0006 0.0009 -49.3360 -51.5854 -51.5895 -0.0006 0.0009 -0.0005 1.5010 -0.7485 -0.7525 -0.0006 0.0009 -0.0005 -0.0035 -0.0605 -0.1259 47.9150 0.0434 0.0830 -47.9113 0.0022 0.0390 -2.7478 -654.4993 -619.3156 -619.3264 0.0387 -0.1126 -0.0311 -16.8179 0.0886 16.8033 -192.0549 -192.0056 -220.8506 -0.0064 0.0363 -0.0168 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -611.8151475 1.873E-9 3.126E-5 0.204548 0.2222649 -611.5928827 -611.5919385 -611.6532062 -0.5484874,1.1069441,-0.5584568,-0.1224829,-0.0014566,-0.0003393 C01 [X(H16O8)] -0.0000064 0.0000243 0.0003418 -0.6932355 0.0864516 0.0179876 0.0733525 -0.6991433 0.023972 0.0652512 0.0831088 -0.9717577 0.2616839 -0.027553 -0.0518931 -0.0250698 0.2606232 -0.0844149 -0.0641611 -0.0895586 1.008482 0.256671 -0.0646466 0.0096884 -0.0614598 0.2449475 0.012859 -0.0348874 -0.0393655 0.2975431 0.9923187 0.1387514 0.0721847 0.1344924 0.2806945 -0.0195825 0.0597819 -0.0229796 0.2578857 0.2804433 0.021748 0.0459766 -0.0233479 0.6409645 0.0267677 0.0349275 0.012519 0.2814852 -0.7195788 0.0654939 -0.032188 0.0541305 -0.7167094 0.0029231 -0.0167183 -0.0042601 -0.9177119 0.6231094 -0.0127499 0.0077351 -0.052177 0.2714257 0.0460048 0.0148023 0.0395925 0.2902979 -0.9164851 -0.0111556 0.0129173 -0.0194683 -0.7264489 0.0547603 0.0269502 0.0673116 -0.7111185 0.2809872 -0.0163958 -0.035408 -0.003017 0.6397907 -0.0058969 -0.0441447 -0.0517406 0.2823183 0.2879591 -0.0742088 0.0494357 -0.0291314 0.6338765 -0.0200722 0.0364128 -0.0075959 0.2815179 0.2963538 -0.0370534 -0.0118962 -0.0439578 0.271913 -0.078747 -0.0082418 -0.0389317 0.6168876 -0.9629319 -0.0969195 -0.0762342 -0.0412982 -0.719396 0.0665982 -0.0259029 0.0834475 -0.6819533 0.2954729 0.0397636 0.0420904 -0.0090756 0.2561522 -0.0587073 -0.0057623 -0.0654117 0.2475493 -0.702408 -0.0634355 -0.0313471 -0.0519717 -0.7338361 -0.0076429 -0.0170547 0.0017599 -0.9175501 0.6064215 0.0625836 0.0143851 0.1020179 0.2883863 -0.0443878 0.0204185 -0.0370118 0.2902894 -0.6699026 -0.0821054 0.021428 -0.0690029 -0.7224355 -0.0212412 0.0769048 -0.072754 -0.9715768 0.2379926 0.0636367 0.0114541 0.0603925 0.26365 -0.0112571 -0.0403341 0.0338176 0.2975219 0.2540032 0.026517 -0.0638797 0.0240122 0.2684386 0.0763444 -0.0767745 0.079603 1.0081461 -0.9169525 -0.0172003 0.0207493 -0.0087846 -0.7261223 -0.0523289 0.0364555 -0.0627061 -0.7112281 0.2859702 -0.0362303 -0.0358558 -0.0496322 0.6348123 0.0004333 -0.0512133 0.0444887 0.2822665 0.2840866 0.0388352 -0.0233268 0.0457199 0.2842589 0.076438 -0.0138659 0.0376048 0.6171032 -0.9778224 0.0583763 -0.0657139 0.0028193 -0.7051765 -0.0770378 -0.0133028 -0.0863275 -0.6813987 0.2990695 -0.0333316 0.0330469 0.0154034 0.2528525 0.0642266 -0.0153729 0.0638552 0.2472504 1.0167735 -0.0291716 0.0686635 -0.0249464 0.2564816 0.0299889 0.055832 0.0315343 0.2577505 70.4297706|0.0466018|69.8177574|-0.0011437|0.0003755|70.4329307 0.000009032 0.000009374 0.000056673 0.000007388 0.000010369 -0.000049114 -0.000010239 0.000003969 -0.000001672 -0.000051715 -0.000015824 -0.000010272 -0.000071116 0.000039780 0.000012115 -0.000050222 -0.000041648 0.000034271 0.000004233 -0.000003522 -0.000006636 0.000040621 0.000045783 0.000044713 -0.000006886 -0.000052474 -0.000059013 0.000063717 0.000054719 -0.000006060 -0.000010476 -0.000006359 -0.000008614 0.000053801 0.000002630 0.000001685 0.000004469 -0.000004638 0.000002415 0.000057147 -0.000034232 -0.000041999 -0.000010870 0.000003605 0.000012234 0.000000663 0.000002839 -0.000042566 0.000009051 0.000009303 -0.000002346 -0.000012719 0.000006566 0.000036134 -0.000039513 0.000037519 -0.000049367 0.000007175 -0.000044513 0.000058588 0.000007056 -0.000003677 0.000013738 -0.000049596 -0.000002434 0.000006848 -0.000003438 -0.000009305 -0.000008333 0.000052437 -0.000007828 0.000006577 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.317,1.5615,-1.375;1.3982,1.6323,-.3838;1.898,2.2241,-1.7597;-.2696,-1.5495,-1.5142;-1.58,.3052,-1.4837;1.2991,1.4627,1.2768;.3569,1.5532,1.5098;1.3743,-1.265,-1.4028;1.5106,-.3112,-1.5533;1.5176,.5349,1.4831;1.6183,-1.4061,-.4696;-1.2629,-1.5583,-1.4279;-1.6009,-2.2038,-2.0554;-1.4997,1.2551,-1.2777;-.5809,1.4825,-1.5107;-1.5323,1.3518,1.3741;-2.2048,1.9216,1.7585;-1.6229,1.4094,.3829;-1.1735,-1.4525,1.4036;-1.4483,-.5289,1.5535;-1.3938,-1.6284,.4704;1.4781,-1.3547,1.4288;1.9074,-1.9422,2.0575;.4943,-1.4921,1.5152; Gaussian 16 4-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 66 C1[X(H16O8)] 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 0 0 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.317,1.5615,-1.375;1.3982,1.6323,-.3838;1.898,2.2241,-1.7597;-.2696,-1.5495,-1.5142;-1.58,.3052,-1.4837;1.2991,1.4627,1.2768;.3569,1.5532,1.5098;1.3743,-1.265,-1.4028;1.5106,-.3112,-1.5533;1.5176,.5349,1.4831;1.6183,-1.4061,-.4696;-1.2629,-1.5583,-1.4279;-1.6009,-2.2038,-2.0554;-1.4997,1.2551,-1.2777;-.5809,1.4825,-1.5107;-1.5323,1.3518,1.3741;-2.2048,1.9216,1.7585;-1.6229,1.4094,.3829;-1.1735,-1.4525,1.4036;-1.4483,-.5289,1.5535;-1.3938,-1.6284,.4704;1.4781,-1.3547,1.4288;1.9074,-1.9422,2.0575;.4943,-1.4921,1.5152; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-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 8h2O-solo CONF2 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 22 23 24 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 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 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 280 A 272 A 272 416 280 40 40 510.6997023550 24 24 24 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) -0.0235986659 0.000000 0.997026 0.000000 0.961611 1.578985 0.000000 3.494974 3.766075 4.358776 0.000000 3.159465 3.440983 3.981781 2.271154 0.000000 2.653698 1.672189 3.187306 4.395932 4.153244 0.000000 3.040345 2.162454 3.676247 4.377664 3.777558 0.974801 0.000000 2.827210 3.071384 3.546190 1.672097 3.346680 3.824465 4.178607 0.000000 1.891055 2.271018 2.572981 2.168886 3.152193 3.346807 3.766904 0.975214 0.000000 3.043466 2.168822 3.676114 4.064846 4.295326 0.975222 1.544292 3.404237 3.152124 0.000000 3.117206 3.047570 3.862751 2.162389 3.766438 3.373716 3.777119 0.974815 1.544318 2.755151 0.000000 4.048645 4.283872 4.940441 0.997033 1.891196 4.796467 4.575532 2.653580 3.043531 4.537281 3.040165 0.000000 4.811923 5.148291 5.651238 1.579071 2.573460 5.740865 5.537060 3.187403 3.676373 5.454104 3.676221 0.961605 0.000000 2.834978 3.056025 3.565951 3.071602 0.975201 3.795026 3.362450 3.824482 3.404544 4.152705 4.178134 2.827340 3.546675 0.000000 1.904363 2.282389 2.599424 3.047953 1.544278 3.362357 3.163569 3.373942 2.755602 3.776884 3.776832 3.117467 3.863426 0.974816 0.000000 3.964792 3.428773 4.727429 4.284186 3.043785 2.835231 1.904718 4.796593 4.538085 3.159263 4.575078 4.048803 4.940513 2.653768 3.040488 0.000000 4.727681 4.201711 5.413144 5.148219 3.676266 3.566476 2.599937 5.740940 5.455020 3.981803 5.536595 4.811500 5.650639 3.187464 3.676650 0.961609 0.000000 3.428737 3.124842 4.201382 3.766353 2.169138 3.056179 2.282598 4.395976 4.065465 3.440640 4.377107 3.495134 4.359005 1.672307 2.162657 0.996995 1.578990 0.000000 4.796580 4.395982 5.740935 3.056114 3.404621 3.824754 3.374620 3.795051 4.153348 3.346433 3.362311 2.834873 3.565333 3.824499 4.178395 2.827363 3.546049 3.071527 0.000000 4.537926 4.065317 5.454786 3.441190 3.152456 3.404656 2.756107 4.153186 4.295919 3.151753 3.777101 3.159587 3.981556 3.346815 3.766710 1.891161 2.572847 2.271102 0.975207 0.000000 4.574778 4.376838 5.536304 2.282216 2.755354 4.178145 3.777269 3.362035 3.776989 3.765872 3.163159 1.904087 2.598766 3.373596 3.776656 3.117267 3.862564 3.047620 0.974831 1.544313 0.000000 4.048620 3.494876 4.811528 3.428371 4.537621 2.827189 3.117629 2.834929 3.159617 1.890842 1.904282 3.964239 4.726646 4.796193 4.574959 4.048514 4.940280 4.283721 2.653527 3.043230 3.039928 0.000000 4.940246 4.358454 5.650561 4.201255 5.454631 3.545824 3.862898 3.565977 3.981905 2.572558 2.599442 4.727163 5.412290 5.740604 5.536477 4.811343 5.650539 5.147867 3.187413 3.675905 3.676334 0.961607 0.000000 4.284161 3.766290 5.148327 3.124748 4.065292 3.071714 3.048420 3.056227 3.441370 2.270907 2.282546 3.428407 4.200691 4.395838 4.377291 3.494981 4.358655 3.766081 1.672057 2.168652 2.162227 0.997039 1.579080 0.000000 H16O8 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 0 0 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4613,1.9818,.0095;1.526,1.3599,-.7671;2.0797,2.7016,-.1456;-1.5258,.769,1.3592;.4196,-.0998,2.1459;1.364,.1331,-1.8918;1.523,-.7028,-1.4162;-1.3619,1.8933,.1324;-.4205,2.1459,.0995;.4228,.0994,-2.1448;-1.5204,1.4177,-.7036;-1.4621,-.0077,1.981;-2.0812,.1474,2.7003;1.361,-.134,1.8938;1.5209,.7019,1.4183;1.4599,-1.9829,-.0073;2.0772,-2.7035,.1489;1.5239,-1.3611,.7694;-1.3632,-1.8923,-.1344;-.422,-2.1454,-.1002;-1.5225,-1.4163,.7013;-1.459,.0087,-1.9832;-2.0762,-.1464,-2.704;-1.5243,-.768,-1.3614; 0.9191860 0.8913434 0.8912720 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= 272 RedAO= T EigKep= 3.79D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 280 280 280 280 280 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -611.815147547872 -611.815147548 1 6.098334196108e+02 -2.468544376571e+03 7.362197057237e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415415034 LenY= 1415336193 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. PT43.300S Thu May 4 15:22:49 2023 -19.13910 -19.13910 -19.13910 -19.13909 -19.12001 -19.12001 -19.12001 -19.12000 -1.03859 -1.02920 -1.02768 -1.02768 -1.00775 -1.00775 -1.00610 -0.99788 -0.55867 -0.55564 -0.55562 -0.55431 -0.53211 -0.53164 -0.52835 -0.52835 -0.45470 -0.42542 -0.42157 -0.42157 -0.39542 -0.39541 -0.39030 -0.36399 -0.33718 -0.33717 -0.33611 -0.33599 -0.32436 -0.31811 -0.31764 -0.31764 -0.00535 0.02936 0.03025 0.03026 0.08461 0.08462 0.08808 0.09294 0.10037 0.10581 0.14217 0.14552 0.14561 0.14564 0.15604 0.15923 0.15925 0.17724 0.18154 0.18156 0.20366 0.22145 0.22146 0.22806 0.23211 0.23212 0.23679 0.25042 0.25143 0.25146 0.25177 0.26432 0.26774 0.26780 0.26930 0.27673 0.28972 0.28975 0.29764 0.31273 0.31363 0.39598 0.43131 0.43140 0.45553 0.46675 0.47280 0.47284 0.51445 0.51704 0.54539 0.54542 0.55187 0.56137 0.56442 0.56447 0.57048 0.60745 0.60747 0.61370 0.64434 0.65440 0.66246 0.66249 0.92122 0.92129 0.93430 0.94932 0.94936 0.95918 0.96600 0.99033 0.99040 1.00111 1.02720 1.03477 1.03894 1.03900 1.04878 1.05119 1.05121 1.05978 1.07998 1.09682 1.09689 1.09937 1.10423 1.19378 1.19826 1.23081 1.26991 1.26996 1.28669 1.30564 1.30569 1.30918 1.31293 1.35006 1.35012 1.39676 1.39683 1.40155 1.41992 1.44625 1.45992 1.47053 1.49801 1.49810 1.51134 1.54108 1.54393 1.56916 1.56921 1.57688 1.61706 1.61933 1.61942 1.68077 1.72737 1.72744 1.74019 1.74026 1.77004 1.79020 1.81890 1.81896 1.82370 1.83984 2.02564 2.03587 2.03608 2.03610 2.15900 2.19354 2.19357 2.21172 2.27954 2.30147 2.30167 2.30681 2.37707 2.37708 2.39575 2.43545 2.49582 2.49999 2.50932 2.50939 2.62980 2.62983 2.63839 2.64371 2.68059 2.73333 2.75360 2.75367 2.81641 2.81651 2.85285 2.90055 3.04496 3.06664 3.06668 3.06904 3.10899 3.11195 3.12461 3.13016 3.13018 3.15090 3.15099 3.15103 3.19500 3.19503 3.20048 3.21692 3.29602 3.30719 3.31399 3.31402 3.34143 3.34147 3.35813 3.37184 3.65322 3.66409 3.66411 3.69161 3.74757 3.75479 3.75487 3.77122 3.89509 3.90441 3.90465 3.90470 3.92471 3.92476 3.93682 3.95278 4.99759 4.99760 5.00442 5.00812 5.00814 5.01167 5.02241 5.08392 5.37913 5.39329 5.39336 5.41370 5.42680 5.46303 5.48206 5.48209 5.64945 5.64949 5.65873 5.66288 5.66855 5.69345 5.69350 5.73514 49.90555 49.90560 49.91473 49.91969 49.92812 49.94759 49.94761 49.96417 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 22 23 24 O H H H H O H O H H H O H O H O H H O H H O H H -0.769235 0.399769 0.312856 0.399727 0.340855 -0.626302 0.341962 -0.626305 0.340888 0.340936 0.342050 -0.769222 0.312875 -0.626323 0.342021 -0.769189 0.312853 0.399767 -0.626380 0.340917 0.342118 -0.769256 0.312883 0.399735 -0.00000 0.0001 -0.0006 -0.0006 0.0009 -49.3360 -51.5854 -51.5895 -0.0006 0.0009 -0.0005 1.5010 -0.7485 -0.7525 -0.0006 0.0009 -0.0005 -0.0036 -0.0605 -0.1259 47.9150 0.0434 0.0830 -47.9113 0.0022 0.0390 -2.7478 -654.4993 -619.3157 -619.3263 0.0387 -0.1126 -0.0311 -16.8179 0.0886 16.8033 -192.0549 -192.0056 -220.8506 -0.0064 0.0364 -0.0168 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-191 LAMSABHI 04-May-2023 0 Wavefunction 8h2O-solo CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-611.8151475 RMSD=3.055e-09 Dipole=-0.0000063,0.0000237,0.0003423 Quadrupole=-0.5484917,1.1069465,-0.5584548,-0.122481,-0.0014585,-0.0003409 PG=C01 [X(H16O8)] 0 1.3169677496 1.5614689938 -1.3749756232 0 1.398190016 1.6323021758 -0.3837914931 0 1.8980205281 2.2240770887 -1.759714964 0 -0.2696124859 -1.5495163699 -1.514183866 0 -1.5799798753 0.3052473 -1.4836985048 0 1.2991172734 1.462721876 1.2768242221 0 0.3569007096 1.553220428 1.5097945638 0 1.3743346686 -1.2650221682 -1.4027811389 0 1.5105697105 -0.3111763452 -1.5533147862 0 1.5176114228 0.534949435 1.4831157226 0 1.6182908647 -1.406097904 -0.4695889423 0 -1.2628654439 -1.5583367885 -1.4279018024 0 -1.6009464442 -2.2038232947 -2.0553833945 0 -1.4997236336 1.255057985 -1.2776981686 0 -0.5809063005 1.4824962383 -1.5107492379 0 -1.532272532 1.3518141904 1.3741059429 0 -2.204757025 1.9216325743 1.7585052986 0 -1.6229203601 1.4093703566 0.3829099526 0 -1.173517243 -1.4525403224 1.4035871306 0 -1.4483156613 -0.5289433056 1.5535320699 0 -1.3937879223 -1.6283645378 0.4703871789 0 1.4780853107 -1.3546996032 1.4288292548 0 1.9074345931 -1.9421846436 2.0574855057 0 0.4943421798 -1.4920947727 1.515193079 Gaussian 16 4-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 66 C1[X(H16O8)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=checkguess=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 0 0 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.317,1.5615,-1.375;1.3982,1.6323,-.3838;1.898,2.2241,-1.7597;-.2696,-1.5495,-1.5142;-1.58,.3052,-1.4837;1.2991,1.4627,1.2768;.3569,1.5532,1.5098;1.3743,-1.265,-1.4028;1.5106,-.3112,-1.5533;1.5176,.5349,1.4831;1.6183,-1.4061,-.4696;-1.2629,-1.5583,-1.4279;-1.6009,-2.2038,-2.0554;-1.4997,1.2551,-1.2777;-.5809,1.4825,-1.5107;-1.5323,1.3518,1.3741;-2.2048,1.9216,1.7585;-1.6229,1.4094,.3829;-1.1735,-1.4525,1.4036;-1.4483,-.5289,1.5535;-1.3938,-1.6284,.4704;1.4781,-1.3547,1.4288;1.9074,-1.9422,2.0575;.4943,-1.4921,1.5152; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-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 8h2O-solo CONF2 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 22 23 24 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 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 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 280 A 272 A 272 416 280 40 40 510.6997023550 24 24 24 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) -0.0235986659 0.000000 0.997026 0.000000 0.961611 1.578985 0.000000 3.494974 3.766075 4.358776 0.000000 3.159465 3.440983 3.981781 2.271154 0.000000 2.653698 1.672189 3.187306 4.395932 4.153244 0.000000 3.040345 2.162454 3.676247 4.377664 3.777558 0.974801 0.000000 2.827210 3.071384 3.546190 1.672097 3.346680 3.824465 4.178607 0.000000 1.891055 2.271018 2.572981 2.168886 3.152193 3.346807 3.766904 0.975214 0.000000 3.043466 2.168822 3.676114 4.064846 4.295326 0.975222 1.544292 3.404237 3.152124 0.000000 3.117206 3.047570 3.862751 2.162389 3.766438 3.373716 3.777119 0.974815 1.544318 2.755151 0.000000 4.048645 4.283872 4.940441 0.997033 1.891196 4.796467 4.575532 2.653580 3.043531 4.537281 3.040165 0.000000 4.811923 5.148291 5.651238 1.579071 2.573460 5.740865 5.537060 3.187403 3.676373 5.454104 3.676221 0.961605 0.000000 2.834978 3.056025 3.565951 3.071602 0.975201 3.795026 3.362450 3.824482 3.404544 4.152705 4.178134 2.827340 3.546675 0.000000 1.904363 2.282389 2.599424 3.047953 1.544278 3.362357 3.163569 3.373942 2.755602 3.776884 3.776832 3.117467 3.863426 0.974816 0.000000 3.964792 3.428773 4.727429 4.284186 3.043785 2.835231 1.904718 4.796593 4.538085 3.159263 4.575078 4.048803 4.940513 2.653768 3.040488 0.000000 4.727681 4.201711 5.413144 5.148219 3.676266 3.566476 2.599937 5.740940 5.455020 3.981803 5.536595 4.811500 5.650639 3.187464 3.676650 0.961609 0.000000 3.428737 3.124842 4.201382 3.766353 2.169138 3.056179 2.282598 4.395976 4.065465 3.440640 4.377107 3.495134 4.359005 1.672307 2.162657 0.996995 1.578990 0.000000 4.796580 4.395982 5.740935 3.056114 3.404621 3.824754 3.374620 3.795051 4.153348 3.346433 3.362311 2.834873 3.565333 3.824499 4.178395 2.827363 3.546049 3.071527 0.000000 4.537926 4.065317 5.454786 3.441190 3.152456 3.404656 2.756107 4.153186 4.295919 3.151753 3.777101 3.159587 3.981556 3.346815 3.766710 1.891161 2.572847 2.271102 0.975207 0.000000 4.574778 4.376838 5.536304 2.282216 2.755354 4.178145 3.777269 3.362035 3.776989 3.765872 3.163159 1.904087 2.598766 3.373596 3.776656 3.117267 3.862564 3.047620 0.974831 1.544313 0.000000 4.048620 3.494876 4.811528 3.428371 4.537621 2.827189 3.117629 2.834929 3.159617 1.890842 1.904282 3.964239 4.726646 4.796193 4.574959 4.048514 4.940280 4.283721 2.653527 3.043230 3.039928 0.000000 4.940246 4.358454 5.650561 4.201255 5.454631 3.545824 3.862898 3.565977 3.981905 2.572558 2.599442 4.727163 5.412290 5.740604 5.536477 4.811343 5.650539 5.147867 3.187413 3.675905 3.676334 0.961607 0.000000 4.284161 3.766290 5.148327 3.124748 4.065292 3.071714 3.048420 3.056227 3.441370 2.270907 2.282546 3.428407 4.200691 4.395838 4.377291 3.494981 4.358655 3.766081 1.672057 2.168652 2.162227 0.997039 1.579080 0.000000 H16O8 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 0 0 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4613,1.9818,.0095;1.526,1.3599,-.7671;2.0797,2.7016,-.1456;-1.5258,.769,1.3592;.4196,-.0998,2.1459;1.364,.1331,-1.8918;1.523,-.7028,-1.4162;-1.3619,1.8933,.1324;-.4205,2.1459,.0995;.4228,.0994,-2.1448;-1.5204,1.4177,-.7036;-1.4621,-.0077,1.981;-2.0812,.1474,2.7003;1.361,-.134,1.8938;1.5209,.7019,1.4183;1.4599,-1.9829,-.0073;2.0772,-2.7035,.1489;1.5239,-1.3611,.7694;-1.3632,-1.8923,-.1344;-.422,-2.1454,-.1002;-1.5225,-1.4163,.7013;-1.459,.0087,-1.9832;-2.0762,-.1464,-2.704;-1.5243,-.768,-1.3614; 0.9191860 0.8913434 0.8912720 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= 272 RedAO= T EigKep= 3.79D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 280 280 280 280 280 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -611.815147547872 -611.815147548 1 6.098334196108e+02 -2.468544376571e+03 7.362197057237e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415415034 LenY= 1415336193 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 7.6685 161.68 0.0746 0.000 39 41 0.21088 40 41 0.65665 -611.533336211 2 Singlet-A 7.6686 161.68 0.0754 0.000 39 41 0.65939 40 41 -0.21543 3 Singlet-A 7.6692 161.66 0.0196 0.000 38 41 0.68885 4 Singlet-A 7.8101 158.75 0.0000 0.000 37 41 0.68705 5 Singlet-A 8.0378 154.25 0.0000 0.000 33 44 0.14274 34 43 0.14322 35 41 0.64989 36 42 -0.14735 6 Singlet-A 8.0644 153.74 0.0399 0.000 33 41 -0.13533 34 41 0.63233 34 42 -0.14335 35 43 0.15097 36 43 0.14380 7 Singlet-A 8.0645 153.74 0.0400 0.000 33 41 0.63234 33 42 0.14338 34 41 0.13532 35 44 0.15560 36 44 -0.13874 8 Singlet-A 8.0747 153.55 0.1052 0.000 33 44 -0.11761 34 43 0.11705 35 42 -0.14603 36 41 0.65660 9 Singlet-A 8.5906 144.33 0.0000 0.000 32 41 0.17453 38 42 0.30818 39 43 0.16775 39 44 -0.38961 40 43 0.39086 40 44 0.16718 10 Singlet-A 8.6313 143.64 0.0000 0.000 36 41 -0.12316 39 43 0.21633 39 44 0.43527 40 43 0.43502 40 44 -0.21736 11 Singlet-A 8.6405 143.49 0.0104 0.000 38 43 0.37910 38 44 -0.20299 39 42 0.52377 40 42 -0.14776 12 Singlet-A 8.6406 143.49 0.0104 0.000 38 43 0.20319 38 44 0.37886 39 42 0.14757 40 42 0.52389 13 Singlet-A 8.6571 143.22 0.0000 0.000 38 42 0.50023 39 43 0.20024 39 44 0.27171 40 43 -0.27056 40 44 0.19896 14 Singlet-A 8.7200 142.18 0.0305 0.000 37 44 -0.31705 38 43 0.20462 38 44 0.41732 40 42 -0.38316 15 Singlet-A 8.7200 142.18 0.0304 0.000 37 43 0.31730 38 43 0.41697 38 44 -0.20469 39 42 -0.38334 16 Singlet-A 8.7346 141.95 0.0009 0.000 37 42 0.37804 39 43 -0.37199 39 44 0.17873 40 43 0.17839 40 44 0.37228 17 Singlet-A 8.8129 140.69 0.0000 0.000 32 41 0.34891 36 42 -0.15037 37 41 -0.10532 38 42 -0.30663 39 43 0.31344 39 44 0.10770 40 43 -0.10785 40 44 0.31328 18 Singlet-A 8.8308 140.40 0.0292 0.000 33 43 0.15200 33 44 0.26078 34 43 -0.26112 34 44 0.15202 35 42 0.32915 36 41 0.18544 37 42 0.26958 39 43 0.18752 40 44 -0.18723 19 Singlet-A 8.8672 139.82 0.0078 0.000 34 41 0.21866 34 42 0.33233 35 43 -0.28961 35 44 0.14332 36 43 -0.31744 37 43 -0.22502 38 43 0.20887 20 Singlet-A 8.8672 139.82 0.0078 0.000 33 41 -0.21868 33 42 0.33248 35 43 0.14437 35 44 0.29987 36 44 -0.30781 37 44 0.22487 38 44 0.20865 PT2858.200S Thu May 4 15:28:47 2023 -19.13910 -19.13910 -19.13910 -19.13909 -19.12001 -19.12001 -19.12001 -19.12000 -1.03859 -1.02920 -1.02768 -1.02768 -1.00775 -1.00775 -1.00610 -0.99788 -0.55867 -0.55564 -0.55562 -0.55431 -0.53211 -0.53164 -0.52835 -0.52835 -0.45470 -0.42542 -0.42157 -0.42157 -0.39542 -0.39541 -0.39030 -0.36399 -0.33718 -0.33717 -0.33611 -0.33599 -0.32436 -0.31811 -0.31764 -0.31764 -0.00535 0.02936 0.03025 0.03026 0.08461 0.08462 0.08808 0.09294 0.10037 0.10581 0.14217 0.14552 0.14561 0.14564 0.15604 0.15923 0.15925 0.17724 0.18154 0.18156 0.20366 0.22145 0.22146 0.22806 0.23211 0.23212 0.23679 0.25042 0.25143 0.25146 0.25177 0.26432 0.26774 0.26780 0.26930 0.27673 0.28972 0.28975 0.29764 0.31273 0.31363 0.39598 0.43131 0.43140 0.45553 0.46675 0.47280 0.47284 0.51445 0.51704 0.54539 0.54542 0.55187 0.56137 0.56442 0.56447 0.57048 0.60745 0.60747 0.61370 0.64434 0.65440 0.66246 0.66249 0.92122 0.92129 0.93430 0.94932 0.94936 0.95918 0.96600 0.99033 0.99040 1.00111 1.02720 1.03477 1.03894 1.03900 1.04878 1.05119 1.05121 1.05978 1.07998 1.09682 1.09689 1.09937 1.10423 1.19378 1.19826 1.23081 1.26991 1.26996 1.28669 1.30564 1.30569 1.30918 1.31293 1.35006 1.35012 1.39676 1.39683 1.40155 1.41992 1.44625 1.45992 1.47053 1.49801 1.49810 1.51134 1.54108 1.54393 1.56916 1.56921 1.57688 1.61706 1.61933 1.61942 1.68077 1.72737 1.72744 1.74019 1.74026 1.77004 1.79020 1.81890 1.81896 1.82370 1.83984 2.02564 2.03587 2.03608 2.03610 2.15900 2.19354 2.19357 2.21172 2.27954 2.30147 2.30167 2.30681 2.37707 2.37708 2.39575 2.43545 2.49582 2.49999 2.50932 2.50939 2.62980 2.62983 2.63839 2.64371 2.68059 2.73333 2.75360 2.75367 2.81641 2.81651 2.85285 2.90055 3.04496 3.06664 3.06668 3.06904 3.10899 3.11195 3.12461 3.13016 3.13018 3.15090 3.15099 3.15103 3.19500 3.19503 3.20048 3.21692 3.29602 3.30719 3.31399 3.31402 3.34143 3.34147 3.35813 3.37184 3.65322 3.66409 3.66411 3.69161 3.74757 3.75479 3.75487 3.77122 3.89509 3.90441 3.90465 3.90470 3.92471 3.92476 3.93682 3.95278 4.99759 4.99760 5.00442 5.00812 5.00814 5.01167 5.02241 5.08392 5.37913 5.39329 5.39336 5.41370 5.42680 5.46303 5.48206 5.48209 5.64945 5.64949 5.65873 5.66288 5.66855 5.69345 5.69350 5.73514 49.90555 49.90560 49.91473 49.91969 49.92812 49.94759 49.94761 49.96417 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 22 23 24 O H H H H O H O H H H O H O H O H H O H H O H H -0.769235 0.399769 0.312856 0.399727 0.340855 -0.626302 0.341962 -0.626305 0.340888 0.340936 0.342050 -0.769222 0.312875 -0.626323 0.342021 -0.769189 0.312853 0.399767 -0.626380 0.340917 0.342118 -0.769256 0.312883 0.399735 -0.00000 0.0001 -0.0006 -0.0006 0.0009 -49.3360 -51.5854 -51.5895 -0.0006 0.0009 -0.0005 1.5010 -0.7485 -0.7525 -0.0006 0.0009 -0.0005 -0.0036 -0.0605 -0.1259 47.9150 0.0434 0.0830 -47.9113 0.0022 0.0390 -2.7478 -654.4993 -619.3157 -619.3263 0.0387 -0.1126 -0.0311 -16.8179 0.0886 16.8033 -192.0549 -192.0056 -220.8506 -0.0064 0.0364 -0.0168 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-191 LAMSABHI 04-May-2023 0 Electronic spectrum 8h2O-solo CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-611.8151475 RMSD=3.055e-09 PG=C01 [X(H16O8)] 0 1.3169677496 1.5614689938 -1.3749756232 0 1.398190016 1.6323021758 -0.3837914931 0 1.8980205281 2.2240770887 -1.759714964 0 -0.2696124859 -1.5495163699 -1.514183866 0 -1.5799798753 0.3052473 -1.4836985048 0 1.2991172734 1.462721876 1.2768242221 0 0.3569007096 1.553220428 1.5097945638 0 1.3743346686 -1.2650221682 -1.4027811389 0 1.5105697105 -0.3111763452 -1.5533147862 0 1.5176114228 0.534949435 1.4831157226 0 1.6182908647 -1.406097904 -0.4695889423 0 -1.2628654439 -1.5583367885 -1.4279018024 0 -1.6009464442 -2.2038232947 -2.0553833945 0 -1.4997236336 1.255057985 -1.2776981686 0 -0.5809063005 1.4824962383 -1.5107492379 0 -1.532272532 1.3518141904 1.3741059429 0 -2.204757025 1.9216325743 1.7585052986 0 -1.6229203601 1.4093703566 0.3829099526 0 -1.173517243 -1.4525403224 1.4035871306 0 -1.4483156613 -0.5289433056 1.5535320699 0 -1.3937879223 -1.6283645378 0.4703871789 0 1.4780853107 -1.3546996032 1.4288292548 0 1.9074345931 -1.9421846436 2.0574855057 0 0.4943421798 -1.4920947727 1.515193079 Gaussian 16 4-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 66 C1[X(H16O8)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.317,1.5615,-1.375;1.3982,1.6323,-.3838;1.898,2.2241,-1.7597;-.2696,-1.5495,-1.5142;-1.58,.3052,-1.4837;1.2991,1.4627,1.2768;.3569,1.5532,1.5098;1.3743,-1.265,-1.4028;1.5106,-.3112,-1.5533;1.5176,.5349,1.4831;1.6183,-1.4061,-.4696;-1.2629,-1.5583,-1.4279;-1.6009,-2.2038,-2.0554;-1.4997,1.2551,-1.2777;-.5809,1.4825,-1.5107;-1.5323,1.3518,1.3741;-2.2048,1.9216,1.7585;-1.6229,1.4094,.3829;-1.1735,-1.4525,1.4036;-1.4483,-.5289,1.5535;-1.3938,-1.6284,.4704;1.4781,-1.3547,1.4288;1.9074,-1.9422,2.0575;.4943,-1.4921,1.5152; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-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 8h2O-solo CONF2 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 22 23 24 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 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 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 504 A 456 A 456 640 504 40 40 510.6997023550 24 24 24 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) -0.0235986659 0.000000 0.997026 0.000000 0.961611 1.578985 0.000000 3.494974 3.766075 4.358776 0.000000 3.159465 3.440983 3.981781 2.271154 0.000000 2.653698 1.672189 3.187306 4.395932 4.153244 0.000000 3.040345 2.162454 3.676247 4.377664 3.777558 0.974801 0.000000 2.827210 3.071384 3.546190 1.672097 3.346680 3.824465 4.178607 0.000000 1.891055 2.271018 2.572981 2.168886 3.152193 3.346807 3.766904 0.975214 0.000000 3.043466 2.168822 3.676114 4.064846 4.295326 0.975222 1.544292 3.404237 3.152124 0.000000 3.117206 3.047570 3.862751 2.162389 3.766438 3.373716 3.777119 0.974815 1.544318 2.755151 0.000000 4.048645 4.283872 4.940441 0.997033 1.891196 4.796467 4.575532 2.653580 3.043531 4.537281 3.040165 0.000000 4.811923 5.148291 5.651238 1.579071 2.573460 5.740865 5.537060 3.187403 3.676373 5.454104 3.676221 0.961605 0.000000 2.834978 3.056025 3.565951 3.071602 0.975201 3.795026 3.362450 3.824482 3.404544 4.152705 4.178134 2.827340 3.546675 0.000000 1.904363 2.282389 2.599424 3.047953 1.544278 3.362357 3.163569 3.373942 2.755602 3.776884 3.776832 3.117467 3.863426 0.974816 0.000000 3.964792 3.428773 4.727429 4.284186 3.043785 2.835231 1.904718 4.796593 4.538085 3.159263 4.575078 4.048803 4.940513 2.653768 3.040488 0.000000 4.727681 4.201711 5.413144 5.148219 3.676266 3.566476 2.599937 5.740940 5.455020 3.981803 5.536595 4.811500 5.650639 3.187464 3.676650 0.961609 0.000000 3.428737 3.124842 4.201382 3.766353 2.169138 3.056179 2.282598 4.395976 4.065465 3.440640 4.377107 3.495134 4.359005 1.672307 2.162657 0.996995 1.578990 0.000000 4.796580 4.395982 5.740935 3.056114 3.404621 3.824754 3.374620 3.795051 4.153348 3.346433 3.362311 2.834873 3.565333 3.824499 4.178395 2.827363 3.546049 3.071527 0.000000 4.537926 4.065317 5.454786 3.441190 3.152456 3.404656 2.756107 4.153186 4.295919 3.151753 3.777101 3.159587 3.981556 3.346815 3.766710 1.891161 2.572847 2.271102 0.975207 0.000000 4.574778 4.376838 5.536304 2.282216 2.755354 4.178145 3.777269 3.362035 3.776989 3.765872 3.163159 1.904087 2.598766 3.373596 3.776656 3.117267 3.862564 3.047620 0.974831 1.544313 0.000000 4.048620 3.494876 4.811528 3.428371 4.537621 2.827189 3.117629 2.834929 3.159617 1.890842 1.904282 3.964239 4.726646 4.796193 4.574959 4.048514 4.940280 4.283721 2.653527 3.043230 3.039928 0.000000 4.940246 4.358454 5.650561 4.201255 5.454631 3.545824 3.862898 3.565977 3.981905 2.572558 2.599442 4.727163 5.412290 5.740604 5.536477 4.811343 5.650539 5.147867 3.187413 3.675905 3.676334 0.961607 0.000000 4.284161 3.766290 5.148327 3.124748 4.065292 3.071714 3.048420 3.056227 3.441370 2.270907 2.282546 3.428407 4.200691 4.395838 4.377291 3.494981 4.358655 3.766081 1.672057 2.168652 2.162227 0.997039 1.579080 0.000000 H16O8 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 0 0 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4613,1.9818,.0095;1.526,1.3599,-.7671;2.0797,2.7016,-.1456;-1.5258,.769,1.3592;.4196,-.0998,2.1459;1.364,.1331,-1.8918;1.523,-.7028,-1.4162;-1.3619,1.8933,.1324;-.4205,2.1459,.0995;.4228,.0994,-2.1448;-1.5204,1.4177,-.7036;-1.4621,-.0077,1.981;-2.0812,.1474,2.7003;1.361,-.134,1.8938;1.5209,.7019,1.4183;1.4599,-1.9829,-.0073;2.0772,-2.7035,.1489;1.5239,-1.3611,.7694;-1.3632,-1.8923,-.1344;-.422,-2.1454,-.1002;-1.5225,-1.4163,.7013;-1.459,.0087,-1.9832;-2.0762,-.1464,-2.704;-1.5243,-.768,-1.3614; 0.9191860 0.8913434 0.8912720 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= 456 RedAO= T EigKep= 2.38D-04 NBF= 456 NBsUse= 456 1.00D-06 EigRej= -1.00D+00 NBFU= 456 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= 498 498 498 498 498 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -611.821580777407 -611.839226610773 -0.017645833366 -611.839344872122 -0.000118261349 -611.839419918126 -0.000075046004 -611.839430885259 -0.000010967133 -611.839431484733 -0.000000599474 -611.839431537174 -0.000000052441 -611.839431545067 -0.000000007894 -611.839431545095 -0.000000000027 -611.839431545 9 6.097677108603e+02 -2.468662210356e+03 7.363789642611e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415060442 LenY= 1414805922 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. PT995.300S Thu May 4 15:30:51 2023 -19.13712 -19.13712 -19.13711 -19.13711 -19.11910 -19.11910 -19.11909 -19.11909 -1.03588 -1.02644 -1.02490 -1.02489 -1.00538 -1.00538 -1.00371 -0.99538 -0.55569 -0.55263 -0.55261 -0.55122 -0.52997 -0.52942 -0.52610 -0.52610 -0.45362 -0.42421 -0.42037 -0.42036 -0.39478 -0.39477 -0.38968 -0.36360 -0.33576 -0.33576 -0.33470 -0.33467 -0.32357 -0.31766 -0.31722 -0.31722 -0.00500 0.02827 0.02934 0.02934 0.08376 0.08377 0.08738 0.09287 0.10083 0.10644 0.14157 0.14438 0.14440 0.14597 0.15458 0.15764 0.15766 0.17726 0.18079 0.18080 0.20119 0.21815 0.21816 0.22479 0.22943 0.22944 0.23498 0.24701 0.24704 0.24844 0.24904 0.26216 0.26510 0.26550 0.26556 0.27542 0.28595 0.28598 0.29420 0.30528 0.30933 0.36763 0.42036 0.42046 0.43845 0.44278 0.44973 0.44975 0.46199 0.47228 0.50031 0.50424 0.50425 0.50693 0.51688 0.53037 0.53041 0.53847 0.55776 0.56213 0.56216 0.57805 0.61375 0.61426 0.61432 0.63247 0.64451 0.64454 0.65555 0.68818 0.68822 0.68953 0.68976 0.69837 0.69841 0.77625 0.78002 0.78010 0.82806 0.83270 0.83275 0.83473 0.83875 0.85609 0.86588 0.86592 0.89203 0.89544 0.89545 0.89790 0.90952 0.91499 0.93197 0.93198 0.94356 0.94473 0.95593 0.96329 0.96331 0.96537 0.98944 0.99570 1.00334 1.00338 1.01020 1.02981 1.04227 1.04353 1.04358 1.07208 1.07211 1.08094 1.08252 1.10432 1.10908 1.10912 1.15527 1.16817 1.16968 1.16973 1.17432 1.18824 1.19058 1.19063 1.22540 1.22701 1.23529 1.23537 1.26215 1.26560 1.26573 1.26673 1.34243 1.35458 1.35464 1.35714 1.38475 1.39465 1.39472 1.40633 1.40826 1.42988 1.43086 1.43096 1.44980 1.46239 1.47847 1.48620 1.48627 1.50637 1.52699 1.53140 1.53144 1.57757 1.59404 1.59419 1.62524 1.68325 1.68329 1.69649 1.70735 1.70738 1.75298 1.76646 1.80421 1.86455 1.87897 1.87899 1.99316 1.99332 2.01440 2.05164 2.05181 2.05339 2.09633 2.15099 2.15664 2.15691 2.17413 2.18888 2.26315 2.26326 2.27168 2.30263 2.68204 2.70015 2.70023 2.70688 2.73803 2.73808 2.74433 2.80085 2.81556 2.86556 2.86563 2.90378 3.00468 3.00490 3.00493 3.02406 3.07624 3.10696 3.14862 3.17556 3.17564 3.21836 3.21842 3.23615 3.23619 3.23836 3.27398 3.29815 3.32766 3.32773 3.33908 3.38847 3.39495 3.39750 3.40445 3.40451 3.41256 3.41453 3.44855 3.44865 3.45358 3.45370 3.46025 3.46395 3.48935 3.49567 3.49891 3.49896 3.51959 3.52313 3.52650 3.52655 3.57525 3.57874 3.57877 3.59990 3.81112 3.81370 3.81375 3.82056 3.87219 3.90596 3.90606 3.93973 4.03813 4.03819 4.05740 4.05743 4.11364 4.13452 4.13460 4.14760 4.18203 4.19443 4.19510 4.19512 4.22158 4.28236 4.28249 4.30525 4.31799 4.34839 4.34844 4.36270 4.36467 4.37010 4.37014 4.38793 4.63334 4.63337 4.64041 4.65231 4.70091 4.72320 4.72324 4.74559 4.82865 4.83246 4.83254 4.84511 4.86691 4.87356 4.87358 4.90821 5.06970 5.07915 5.08285 5.08285 5.10726 5.14010 5.14027 5.15768 5.16129 5.16131 5.17546 5.22319 5.23761 5.23764 5.24431 5.25540 5.26780 5.26789 5.28199 5.30093 5.32546 5.32549 5.34133 5.34251 5.36862 5.36865 5.36948 5.37062 5.39979 5.41554 5.41560 5.42285 5.46156 5.46382 5.46386 5.48793 5.50375 5.51116 5.51125 5.51531 5.53436 5.55448 5.57647 5.57657 5.58513 5.60198 5.60200 5.61329 5.61908 5.65123 5.66075 5.66083 5.74878 5.74888 5.75676 5.75830 5.77503 5.78312 5.78323 5.81070 5.85807 5.85812 5.86489 5.87350 6.91898 6.93049 6.93060 6.94118 6.99722 7.00371 7.01911 7.01916 7.01978 7.04542 7.04547 7.05347 7.10681 7.11773 7.11778 7.19584 14.34715 14.34717 14.35190 14.35213 14.38355 14.39288 14.39289 14.39887 14.40996 14.41561 14.41563 14.42108 14.43324 14.43326 14.44045 14.44374 14.46165 14.47953 14.47958 14.49020 14.49387 14.49393 14.50138 14.50613 14.66118 14.66121 14.66979 14.68247 14.69059 14.69066 14.69697 14.70646 15.03715 15.03724 15.03917 15.04164 15.08156 15.08174 15.08177 15.08716 50.01448 50.02041 50.02042 50.03141 50.06803 50.07789 50.07793 50.09515 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 22 23 24 O H H H H O H O H H H O H O H O H H O H H O H H -0.734730 0.461783 0.269117 0.461734 0.332846 -0.655445 0.326188 -0.655399 0.332926 0.333092 0.326325 -0.734714 0.269120 -0.655327 0.326294 -0.734654 0.269110 0.461710 -0.655601 0.333000 0.326501 -0.734736 0.269131 0.461730 -0.00000 -0.0000 -0.0005 -0.0006 0.0008 -48.9086 -51.0733 -51.0772 -0.0005 0.0008 -0.0006 1.4444 -0.7203 -0.7241 -0.0005 0.0008 -0.0006 -0.0043 -0.0584 -0.1217 46.0814 0.0419 0.0799 -46.0779 0.0019 0.0376 -2.7451 -652.4421 -614.8357 -614.8444 0.0411 -0.1152 -0.0325 -14.1426 0.0876 14.1271 -189.6026 -189.5555 -220.8513 -0.0067 0.0384 -0.0156 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-191 LAMSABHI 04-May-2023 0 Single Point 8h2O-solo CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-611.8394315 RMSD=1.684e-09 Dipole=0.000008,-0.0000033,0.0003207 Quadrupole=-0.5277783,1.0652176,-0.5374393,-0.117762,-0.001392,-0.0003367 PG=C01 [X(H16O8)] 0 1.3169677496 1.5614689938 -1.3749756232 0 1.398190016 1.6323021758 -0.3837914931 0 1.8980205281 2.2240770887 -1.759714964 0 -0.2696124859 -1.5495163699 -1.514183866 0 -1.5799798753 0.3052473 -1.4836985048 0 1.2991172734 1.462721876 1.2768242221 0 0.3569007096 1.553220428 1.5097945638 0 1.3743346686 -1.2650221682 -1.4027811389 0 1.5105697105 -0.3111763452 -1.5533147862 0 1.5176114228 0.534949435 1.4831157226 0 1.6182908647 -1.406097904 -0.4695889423 0 -1.2628654439 -1.5583367885 -1.4279018024 0 -1.6009464442 -2.2038232947 -2.0553833945 0 -1.4997236336 1.255057985 -1.2776981686 0 -0.5809063005 1.4824962383 -1.5107492379 0 -1.532272532 1.3518141904 1.3741059429 0 -2.204757025 1.9216325743 1.7585052986 0 -1.6229203601 1.4093703566 0.3829099526 0 -1.173517243 -1.4525403224 1.4035871306 0 -1.4483156613 -0.5289433056 1.5535320699 0 -1.3937879223 -1.6283645378 0.4703871789 0 1.4780853107 -1.3546996032 1.4288292548 0 1.9074345931 -1.9421846436 2.0574855057 0 0.4943421798 -1.4920947727 1.515193079