Gaussian 16 GINC-BELVIS15 LAMSABHI Optimization 6Agua-solo CONF21 water EM64L-G16RevC.01 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 18 18 30 30 204 (5D, 7F) 6-311+G(d,p) 48 48 C1[X(H12O6)] C1[X(H12O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 95.9964 0 1 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.7113,-1.6671,.8278;-.8621,-1.5488,-.1346;-.9596,-.8061,1.2142;1.5705,.54,.4847;-.792,-.2591,-1.9001;2.2526,-1.126,1.6784;-1.183,.9709,1.7696;-.3391,1.2521,1.3688;-.4483,1.4459,-1.8504;.0813,1.6294,-2.6322;-1.8475,1.2611,1.1368;.1829,1.4969,-1.1033;-.9598,-1.2285,-1.8813;-.1356,-1.6174,-2.1891;1.1788,1.4376,.353;1.8798,2.0725,.5302;1.9432,-1.1057,.7673;1.0052,-1.4095,.8178; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212885/Gau-26061.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212885/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 6Agua-solo CONF21 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 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 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (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 1 1 1 2 3 4 4 5 5 6 7 7 8 9 9 12 13 15 17 2 3 18 13 7 15 17 9 13 17 8 11 15 10 12 15 14 16 18 0.9813 0.9758 1.7358 1.7785 1.8751 0.9882 1.7108 1.7401 0.9839 0.9624 0.9757 0.9624 1.8358 0.9619 0.9794 1.7653 0.962 0.9622 0.9873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 3 8 5 5 10 2 2 5 4 4 4 8 8 12 4 4 6 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 15 15 15 17 17 17 3 18 18 8 11 11 10 12 12 5 14 14 8 12 16 12 16 16 6 18 18 104.0616 97.3779 97.0648 92.777 99.9791 103.8883 105.808 101.5406 104.7857 100.7682 101.2057 104.2406 99.3369 111.3491 106.6225 89.6202 124.554 122.7325 104.2827 95.5971 104.5091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 1 1 15 9 7 9 1 1 1 15 9 7 9 1 2 3 4 5 8 12 18 2 3 4 5 8 12 18 13 7 17 13 15 15 17 13 7 17 13 15 15 17 4 4 3 3 1 1 8 4 4 3 3 1 1 8 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 173.5226 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 170.0927 169.164 177.303 167.4845 172.8061 171.2149 178.6635 176.9593 179.4006 181.6499 174.3184 182.5946 184.3898 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 2 2 18 18 3 3 18 18 2 2 3 3 3 3 3 11 11 11 10 10 12 12 5 5 5 10 10 10 8 8 12 12 16 16 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 7 7 7 7 13 13 13 13 17 17 17 17 15 15 15 15 15 15 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 8 11 8 11 5 14 5 14 4 6 4 6 4 12 16 4 12 16 2 14 2 14 4 8 16 4 8 16 6 18 6 18 6 18 -72.0608 31.9265 25.7678 129.7551 27.3066 133.6578 -70.7646 35.5865 71.8208 176.5692 -32.8235 71.925 -29.8435 81.3084 -147.6998 -128.972 -17.8201 113.1716 143.151 39.1761 34.2238 -69.7511 23.0354 -75.9504 152.4626 -86.7847 174.2295 42.6425 -73.4987 31.9915 -164.1467 -58.6565 56.2528 161.743 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 210 A 204 A 312 210 298.3423292352 18 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= 204 RedAO= T EigKep= 2.90D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Berny optimization. local minimum Step number 32 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00111 0.00220 0.00323 0.00433 0.00497 0.00672 0.00857 0.00934 0.01165 0.01236 0.01449 0.01557 0.01661 0.02005 0.03193 0.03922 0.04251 0.04474 0.04898 0.05055 0.05357 0.05640 0.05754 0.05980 0.06147 0.06621 0.06791 0.07303 0.07468 0.07717 0.08267 0.08817 0.09141 0.11342 0.11837 0.45436 0.47327 0.48802 0.49252 0.50025 0.51035 0.53112 0.54917 0.55020 0.55039 0.55316 0.56394 -4.44295621e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 1.85533 1.85113 3.35354 3.42798 3.50525 1.86424 3.34170 3.35526 1.86088 1.82391 1.85277 1.82385 3.42686 1.82350 1.85581 3.36786 1.82360 1.82334 1.86572 1.81667 1.76224 1.70911 1.63291 1.89092 1.83284 1.93329 1.86503 1.83743 1.74565 1.88759 1.83436 1.77410 1.91398 1.86436 1.58308 2.14990 2.13813 1.93652 1.66378 1.83694 3.04412 2.96901 2.91120 3.05835 2.92592 3.01467 2.99207 3.17706 3.11406 3.05440 3.09285 3.16655 3.19863 3.23407 -1.24716 0.60267 0.52814 2.37797 0.71894 2.62061 -1.02609 0.87558 1.32875 -3.00093 -0.50823 1.44528 -0.57609 1.34175 -2.63164 -2.45865 -0.54081 1.76898 2.36409 0.41052 0.36333 -1.59024 0.58247 -1.19272 2.81467 -1.47842 3.02957 0.75378 -1.38053 0.48460 -2.98532 -1.12019 0.89883 2.76396 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00002 -0.00000 0.00035 0.00017 -0.00002 0.00005 -0.00033 0.00007 0.00000 0.00002 0.00000 0.00001 0.00007 0.00000 0.00001 -0.00005 0.00001 0.00000 -0.00002 0.00003 0.00003 0.00019 0.00017 -0.00035 -0.00002 -0.00006 -0.00002 0.00003 -0.00005 0.00018 -0.00003 -0.00018 -0.00001 -0.00000 -0.00036 0.00029 0.00017 0.00010 0.00013 -0.00009 -0.00032 -0.00027 0.00019 0.00001 0.00001 0.00019 -0.00020 0.00017 0.00031 0.00013 -0.00005 -0.00013 -0.00010 -0.00013 -0.00020 -0.00020 -0.00016 -0.00016 -0.00010 -0.00015 -0.00025 -0.00030 0.00019 0.00029 0.00013 0.00022 -0.00001 -0.00009 -0.00004 0.00030 0.00023 0.00028 0.00040 0.00023 0.00039 0.00021 -0.00063 -0.00034 -0.00054 -0.00058 -0.00029 -0.00049 0.00014 0.00013 0.00053 0.00052 0.00036 0.00036 -0.00001 0.00000 0.00011 0.00014 -0.00007 0.00002 -0.00029 0.00007 -0.00001 0.00001 -0.00001 -0.00000 0.00007 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00005 -0.00002 0.00007 -0.00010 -0.00002 -0.00001 -0.00009 0.00000 0.00001 0.00008 -0.00001 -0.00013 -0.00004 0.00005 0.00000 0.00006 0.00003 -0.00003 0.00008 -0.00006 -0.00002 -0.00017 0.00002 0.00011 0.00010 0.00010 0.00004 0.00005 0.00006 0.00012 0.00007 -0.00010 -0.00010 0.00002 0.00002 -0.00000 -0.00006 -0.00008 0.00001 0.00003 0.00005 0.00006 -0.00008 -0.00008 -0.00008 -0.00008 0.00001 -0.00004 -0.00000 0.00007 0.00002 0.00006 -0.00013 -0.00023 -0.00007 -0.00016 0.00001 0.00014 0.00002 0.00008 0.00021 0.00009 0.00006 0.00002 0.00009 0.00005 0.00003 -0.00001 -0.00004 0.00000 0.00045 0.00030 -0.00009 0.00008 -0.00061 0.00015 -0.00001 0.00002 -0.00001 0.00001 0.00014 0.00001 0.00001 -0.00005 0.00001 -0.00000 -0.00002 0.00003 -0.00002 0.00017 0.00024 -0.00045 -0.00004 -0.00006 -0.00010 0.00003 -0.00004 0.00026 -0.00004 -0.00031 -0.00005 0.00004 -0.00036 0.00036 0.00020 0.00007 0.00021 -0.00015 -0.00034 -0.00044 0.00021 0.00012 0.00011 0.00029 -0.00015 0.00021 0.00036 0.00024 0.00002 -0.00023 -0.00019 -0.00011 -0.00017 -0.00020 -0.00022 -0.00025 -0.00009 -0.00012 -0.00021 -0.00024 0.00011 0.00020 0.00005 0.00014 -0.00000 -0.00013 -0.00004 0.00037 0.00025 0.00034 0.00027 -0.00000 0.00032 0.00005 -0.00062 -0.00020 -0.00051 -0.00050 -0.00008 -0.00039 0.00019 0.00016 0.00061 0.00058 0.00039 0.00035 1.85529 1.85113 3.35399 3.42828 3.50516 1.86432 3.34109 3.35541 1.86087 1.82394 1.85276 1.82385 3.42700 1.82351 1.85583 3.36780 1.82360 1.82334 1.86570 1.81670 1.76222 1.70928 1.63315 1.89047 1.83280 1.93323 1.86493 1.83746 1.74561 1.88785 1.83433 1.77379 1.91393 1.86440 1.58272 2.15025 2.13833 1.93659 1.66399 1.83680 3.04379 2.96856 2.91142 3.05847 2.92603 3.01496 2.99192 3.17728 3.11442 3.05465 3.09287 3.16632 3.19844 3.23397 -1.24733 0.60247 0.52792 2.37772 0.71884 2.62049 -1.02630 0.87534 1.32886 -3.00072 -0.50818 1.44542 -0.57609 1.34162 -2.63168 -2.45828 -0.54057 1.76932 2.36436 0.41052 0.36365 -1.59019 0.58186 -1.19292 2.81416 -1.47892 3.02949 0.75338 -1.38034 0.48476 -2.98471 -1.11961 0.89922 2.76431 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000005 0.001008 0.000321 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.025396e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 2 3 4 4 5 5 6 7 7 8 9 9 12 13 15 17 2 3 18 13 7 15 17 9 13 17 8 11 15 10 12 15 14 16 18 0.9818 0.9796 1.7746 1.814 1.8549 0.9865 1.7684 1.7755 0.9847 0.9652 0.9804 0.9651 1.8134 0.965 0.9821 1.7822 0.965 0.9649 0.9873 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 3 8 5 5 10 2 2 5 4 4 4 8 8 12 4 4 6 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 15 15 15 17 17 17 3 18 18 8 11 11 10 12 12 5 14 14 8 12 16 12 16 16 6 18 18 104.0873 100.9687 97.9248 93.5591 108.3418 105.0139 110.7695 106.8583 105.2768 100.0185 108.151 105.1014 101.6487 109.6631 106.8198 90.7038 123.1801 122.5059 110.9542 95.3278 105.2492 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 1 1 15 9 7 9 1 1 1 15 9 7 9 2 3 4 5 8 12 18 2 3 4 5 8 12 13 7 17 13 15 15 17 13 7 17 13 15 15 4 4 3 3 1 1 8 4 4 3 3 1 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 174.4155 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 170.1116 166.7997 175.2306 167.6429 172.7278 171.4331 182.0323 178.4223 175.0044 177.2074 181.4302 183.2682 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 2 2 18 18 3 3 18 18 2 2 3 3 3 3 3 11 11 11 10 10 12 12 5 5 5 10 10 10 8 8 12 12 16 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 15 15 15 15 15 7 7 7 7 13 13 13 13 17 17 17 17 15 15 15 15 15 15 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 8 11 8 11 5 14 5 14 4 6 4 6 4 12 16 4 12 16 2 14 2 14 4 8 16 4 8 16 6 18 6 18 6 -71.4568 34.5307 30.26 136.2474 41.192 150.1498 -58.7909 50.1669 76.1317 -171.9404 -29.1194 82.8085 -33.0075 76.8765 -150.7821 -140.8704 -30.9863 101.3551 135.4526 23.5213 20.8174 -91.1138 33.3733 -68.3376 161.2688 -84.7072 173.5818 43.1883 -79.0986 27.7656 -171.0464 -64.1821 51.4992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0149397209 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.7113,-1.6671,.8278;-.8621,-1.5488,-.1346;-.9596,-.8061,1.2142;1.5705,.54,.4847;-.792,-.2592,-1.9001;2.2526,-1.126,1.6784;-1.183,.9709,1.7696;-.3391,1.2521,1.3688;-.4483,1.4459,-1.8504;.0813,1.6294,-2.6322;-1.8475,1.2611,1.1368;.1829,1.4969,-1.1033;-.9598,-1.2285,-1.8813;-.1356,-1.6174,-2.1891;1.1788,1.4376,.3531;1.8798,2.0725,.5302;1.9432,-1.1057,.7673;1.0052,-1.4095,.8178; 0.000000 0.981287 0.000000 0.975833 1.542883 0.000000 3.193048 3.265622 2.957316 0.000000 3.070797 2.187443 3.166372 3.450689 0.000000 3.130689 3.628664 3.261319 2.159970 4.777684 0.000000 2.840478 3.174597 1.875105 3.069003 3.890076 4.025990 0.000000 2.992163 3.221671 2.155294 2.221601 3.629674 3.531050 0.975703 0.000000 4.114904 3.476131 3.837289 3.217062 1.740058 5.134424 3.724279 3.226876 0.000000 4.844172 4.150733 4.670080 3.622159 2.205682 5.557709 4.626900 4.040652 0.961923 0.000000 3.156055 3.237796 2.251156 3.553588 3.556390 4.775164 0.962413 1.526115 3.303798 4.249795 0.000000 3.813045 3.362549 3.461200 2.315808 2.160793 4.347515 3.224316 2.538410 0.979440 1.538012 3.032484 0.000000 2.755544 1.778463 3.124154 3.889487 0.983921 4.795999 4.268031 4.135413 2.723030 3.132887 4.011825 3.055950 0.000000 3.071699 2.180205 3.594383 3.835926 1.535965 4.571915 4.844357 4.575386 3.097804 3.284035 4.719955 3.313503 0.961985 0.000000 3.665675 3.649937 3.216964 0.988219 3.440878 3.079234 2.793377 1.835828 2.739158 3.186402 3.131107 1.765284 4.083401 4.186086 0.000000 4.559268 4.590637 4.100804 1.564098 4.298965 3.418737 3.482931 2.509948 3.388228 3.664944 3.862487 2.424645 4.977460 5.007153 0.962192 0.000000 2.713914 2.979852 2.952258 1.710790 3.913124 0.962425 3.884573 3.336159 4.368341 4.743826 4.484122 3.656634 3.931622 3.650126 2.687785 3.187632 0.000000 1.735752 2.100763 2.093259 2.056946 3.455397 1.541792 3.370536 3.032355 4.169587 4.689441 3.920682 3.579644 3.343497 3.222699 2.890047 3.601691 0.987293 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.7311,1.6781,.8214;.2179,1.6779,.5717;-.8509,.8351,1.2981;-.9889,-.823,-1.1467;1.9849,.5682,-.0848;-2.5943,.5904,-1.4472;-.9938,-.9279,1.9205;-.9228,-1.3012,1.0218;2.064,-1.1667,-.1922;2.5895,-1.3571,-.975;-.1131,-1.0462,2.29;1.145,-1.3893,-.4478;1.8866,1.5456,-.0292;1.7788,1.8251,-.9433;-.5773,-1.6296,-.7511;-.9188,-2.3826,-1.2433;-1.6438,.707,-1.5428;-1.3637,1.151,-.7066; 1.5571710 1.4088692 1.2133297 -19.12886 -19.12485 -19.12389 -19.12328 -19.12094 -19.11183 -1.02989 -1.01863 -1.01373 -1.01303 -1.00161 -0.99245 -0.54636 -0.53473 -0.53037 -0.52918 -0.52613 -0.52100 -0.42936 -0.42073 -0.40664 -0.40149 -0.39520 -0.38022 -0.33077 -0.32385 -0.32301 -0.32224 -0.32125 -0.31269 0.00841 0.05198 0.05489 0.06027 0.08899 0.10618 0.11722 0.11950 0.12212 0.14911 0.15309 0.15895 0.16475 0.17472 0.17691 0.18290 0.18953 0.19468 0.21424 0.22712 0.23867 0.24386 0.24717 0.25427 0.26223 0.26672 0.27859 0.28790 0.29168 0.29510 0.33916 0.37073 0.39664 0.42545 0.43002 0.46731 0.50476 0.51831 0.53023 0.53837 0.54016 0.56870 0.57635 0.59184 0.62116 0.63802 0.65310 0.66437 0.90432 0.93883 0.94524 0.96083 0.98527 0.99745 1.01264 1.03154 1.04071 1.04561 1.05321 1.05963 1.06690 1.07689 1.08828 1.09280 1.10167 1.13056 1.22451 1.24154 1.25862 1.26673 1.28411 1.30350 1.31837 1.31997 1.34863 1.36153 1.38058 1.41999 1.42525 1.43825 1.45027 1.46446 1.52179 1.52991 1.56292 1.60365 1.60420 1.62432 1.64201 1.67358 1.70529 1.72425 1.73808 1.77473 1.79463 1.82414 2.02338 2.03046 2.03849 2.04465 2.06867 2.23920 2.29912 2.32222 2.33396 2.35263 2.40194 2.46701 2.54657 2.60240 2.61856 2.63185 2.65248 2.70797 2.71963 2.74131 2.76061 2.77111 2.79805 2.82290 3.06619 3.08495 3.09093 3.11130 3.11527 3.12433 3.12962 3.14411 3.16344 3.17327 3.18750 3.21536 3.30127 3.30307 3.32128 3.33843 3.34734 3.36346 3.68949 3.69679 3.69993 3.72832 3.73808 3.77492 3.89480 3.90765 3.92112 3.93129 3.93956 3.94547 4.99692 5.00673 5.01838 5.01890 5.03117 5.06130 5.35451 5.38917 5.40872 5.41307 5.46458 5.47723 5.64557 5.66540 5.67268 5.68658 5.69146 5.75240 49.87429 49.88680 49.89789 49.91841 49.93536 49.97832 1-A. -0.0807 -4.9869 -5.1759 7.1879 -39.0211 -43.7966 -42.2082 0.7003 0.2791 2.1856 2.6542 -2.1213 -0.5329 0.7003 0.2791 2.1856 -24.2206 -34.0086 -2.8501 -1.3905 -11.2744 -37.3563 21.4527 -12.3981 -26.9912 -8.0188 -488.3882 -467.2532 -362.7509 -42.8429 -3.3628 26.8224 7.1219 16.0639 18.3792 -189.3853 -141.7781 -130.6897 16.3498 -0.8752 1.1039 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.659,-1.662,.8168;-.8541,-1.5758,-.1415;-.9439,-.8051,1.1962;1.6032,.6585,.5858;-.8039,-.3216,-1.9598;2.3991,-1.2141,1.6531;-1.2123,.9342,1.7823;-.4072,1.2733,1.3372;-.2884,1.3768,-1.9131;.2838,1.5815,-2.6626;-1.9496,1.3114,1.2867;.2792,1.4804,-1.1184;-1.1338,-1.2477,-1.9036;-.5015,-1.7711,-2.4109;1.1477,1.5209,.4374;1.7817,2.2135,.6594;2.0238,-1.0481,.7796;1.0909,-1.3669,.8329; 0.000000 0.981797 0.000000 0.979575 1.546501 0.000000 3.248956 3.399956 3.000442 0.000000 3.086671 2.209490 3.195925 3.638013 0.000000 3.201880 3.732992 3.398880 2.297689 4.910140 0.000000 2.824699 3.182725 1.854897 3.071547 3.968299 4.204081 0.000000 2.991745 3.240996 2.151210 2.232510 3.683981 3.763292 0.980444 0.000000 4.101729 3.489477 3.854609 3.215344 1.775530 5.162674 3.834751 3.254123 0.000000 4.849304 4.197546 4.700394 3.625611 2.301901 5.560167 4.734421 4.070794 0.964955 0.000000 3.275328 3.402334 2.344964 3.679619 3.810397 5.042192 0.965139 1.543707 3.605893 4.545140 0.000000 3.807878 3.402799 3.475168 2.309248 2.264571 4.408558 3.307099 2.558142 0.982054 1.547559 3.283386 0.000000 2.792405 1.814009 3.136950 4.161974 0.984734 5.013274 4.283975 4.169675 2.757340 3.254259 4.170377 3.171059 0.000000 3.233385 2.304891 3.760352 4.394693 1.547928 5.023961 5.040543 4.829698 3.194171 3.452541 5.027035 3.585020 0.965006 0.000000 3.679514 3.732531 3.218806 0.986514 3.598603 3.244128 2.778890 1.813415 2.758184 3.218693 3.218392 1.782194 4.283716 4.655080 0.000000 4.582699 4.684833 4.102315 1.566860 4.469028 3.621707 3.444040 2.476811 3.406293 3.698502 3.889714 2.440361 5.200834 5.524183 0.964872 0.000000 2.752312 3.067404 3.006655 1.768351 4.003472 0.965173 3.925182 3.407260 4.298426 4.668064 4.648852 3.610930 4.148407 4.132634 2.735770 3.272743 0.000000 1.774616 2.185456 2.142004 2.103817 3.533074 1.551638 3.391323 3.077226 4.119601 4.643661 4.077209 3.545933 3.528742 3.636155 2.915339 3.650552 0.987297 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.2798,1.8638,.6163;.6525,1.6412,.4036;-.5729,1.132,1.1977;-1.2994,-.7482,-1.0249;2.1307,.0975,-.1565;-2.4252,1.1541,-1.652;-1.1418,-.4273,2.0258;-1.135,-.9445,1.1929;1.6983,-1.6216,-.2573;2.0926,-2.0284,-1.0385;-.4089,-.7802,2.5452;.7284,-1.6631,-.4057;2.3153,1.0557,-.024;2.5365,1.3927,-.9007;-1.0471,-1.553,-.5132;-1.5924,-2.2768,-.8444;-1.496,.8929,-1.6537;-1.0991,1.3402,-.8682; 1.5282406 1.3489997 1.1753443 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 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= 204 RedAO= T EigKep= 3.37D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 -3.17593159e-02 -1.96198406e+00 -2.03637164e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 -0.000014668 -0.002499778 0.001220397 -0.000610566 -0.000191775 -0.001765679 -0.000782834 0.002087802 0.001483876 0.000618301 -0.000601863 0.000134010 0.000047621 0.001947886 -0.000056491 0.002015858 -0.000645714 0.002807106 -0.000454468 -0.001920167 0.002479440 0.003063348 0.001145518 -0.001746474 -0.003028686 -0.000024616 -0.000040062 0.001486330 0.001149238 -0.003164222 -0.003053056 0.001267715 -0.001316276 0.001687834 0.000481719 0.002967562 -0.002865905 -0.001410483 0.000498739 0.002482404 -0.002129920 -0.001767997 -0.002241012 0.000526696 -0.000136434 0.001727317 0.002011069 0.000339741 0.001375866 -0.000497173 -0.002049854 -0.001453684 -0.000696155 0.000112617 0.003164222 0.001678324 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.877945879532 -458.877946398036 -0.000000518503 -458.877946396230 0.000000001806 -458.877946405466 -0.000000009236 -458.877946405578 -0.000000000112 -458.877946405593 -0.000000000015 -458.877946406 6 4.572893748294e+02 -1.674073304017e+03 4.634467448218e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485034 LenY= 1415440493 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) PT10337.700S Fri Sep 30 02:43:46 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.818749 0.419666 0.394569 0.421747 0.438638 0.316942 -0.676811 0.375793 -0.758646 0.324552 0.304857 0.430956 -0.735577 0.304492 -0.766592 0.348495 -0.745562 0.421231 -0.00000 -19.13186 -19.12462 -19.12356 -19.12347 -19.12172 -19.11162 -1.02795 -1.01573 -1.01224 -1.01046 -1.00133 -0.99144 -0.54780 -0.53415 -0.53118 -0.52898 -0.52582 -0.51913 -0.42815 -0.42135 -0.40382 -0.39734 -0.39301 -0.37734 -0.33179 -0.32446 -0.32359 -0.32169 -0.32074 -0.31284 0.00856 0.05011 0.05595 0.05884 0.08710 0.10643 0.11734 0.11983 0.12242 0.14501 0.15156 0.15631 0.16137 0.16856 0.17857 0.18337 0.18789 0.20164 0.21324 0.21479 0.23375 0.24522 0.25110 0.25187 0.25505 0.26540 0.27765 0.28531 0.28620 0.29068 0.33478 0.35963 0.38707 0.40200 0.42207 0.46756 0.49021 0.51588 0.52228 0.53624 0.54324 0.56457 0.58198 0.58612 0.61424 0.62915 0.64076 0.65140 0.91142 0.94185 0.95125 0.96911 0.99151 0.99841 1.01044 1.02639 1.04041 1.04990 1.05690 1.05981 1.06735 1.07540 1.08175 1.09314 1.10521 1.11438 1.22566 1.24503 1.26017 1.27111 1.27607 1.28433 1.30052 1.30940 1.33770 1.34993 1.37659 1.39923 1.40247 1.43518 1.43901 1.44488 1.49484 1.53796 1.58093 1.60166 1.60685 1.61735 1.63142 1.66455 1.68386 1.71891 1.74678 1.77504 1.79852 1.82586 2.02589 2.02767 2.03017 2.03877 2.05754 2.23192 2.27932 2.29753 2.30532 2.32857 2.38665 2.42854 2.54823 2.57326 2.58821 2.59802 2.60684 2.68768 2.70876 2.71345 2.74073 2.75320 2.77760 2.81734 3.06412 3.07874 3.08806 3.10170 3.10821 3.11993 3.12888 3.13781 3.14537 3.15746 3.18341 3.20345 3.29356 3.29503 3.31788 3.32347 3.33756 3.35708 3.68853 3.69710 3.69922 3.72229 3.72327 3.75422 3.89107 3.89956 3.90816 3.92329 3.92712 3.93641 4.98554 5.00111 5.00674 5.01696 5.02391 5.04894 5.34169 5.37427 5.39691 5.40368 5.45691 5.46964 5.63715 5.64626 5.66345 5.67340 5.68716 5.73748 49.86660 49.87997 49.88942 49.90841 49.92923 49.95985 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.803958 0.415102 0.392333 0.404181 0.425234 0.320837 -0.701724 0.387643 -0.752368 0.325388 0.309973 0.424782 -0.737678 0.311976 -0.741751 0.348406 -0.742158 0.413783 -0.00000 -4.84874526e-01 -2.03110299e+00 -1.74065091e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2324 -5.1625 -4.4243 6.9098 -36.7734 -40.7193 -41.0712 1.4673 -0.4012 0.1708 2.7479 -1.1980 -1.5499 1.4673 -0.4012 0.1708 -26.8527 -38.1618 6.6178 -7.1296 -3.4993 -45.3763 17.7329 -14.9480 -23.5424 -1.7450 -542.5902 -480.8871 -359.2313 -29.8049 0.3259 31.6732 7.8845 16.0950 0.6945 -137.1946 -143.7403 -125.7405 -0.3955 -10.1713 -3.4858 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.8779464 6.544E-9 1.103E-5 -0.5896142,-0.7092148,1.2988291,0.7639146,1.10039,1.174499 C01 [X(H12O6)] 2.0336393 1.6832334 -0.6491415 -0.000010008 -0.000006555 -0.000013117 0.000007263 -0.000007145 0.000015684 -0.000007284 0.000004460 -0.000001993 -0.000002610 -0.000030176 -0.000001710 0.000003063 -0.000011069 0.000003001 -0.000005496 -0.000000607 0.000014132 0.000007195 -0.000011511 0.000002102 -0.000007361 -0.000002648 0.000003911 0.000001133 0.000009085 -0.000007168 -0.000002189 0.000002299 -0.000002486 -0.000006012 -0.000011267 -0.000006316 -0.000011858 -0.000008079 0.000004443 0.000007428 -0.000001427 0.000003246 0.000007881 0.000003201 -0.000009317 0.000011187 0.000024459 0.000009741 -0.000013624 0.000008393 -0.000001251 0.000008574 0.000035972 -0.000026002 0.000012719 0.000002614 0.000013098 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.659,-1.662,.8168;-.8541,-1.5758,-.1415;-.944,-.8051,1.1962;1.6032,.6585,.5858;-.8039,-.3216,-1.9598;2.3991,-1.2141,1.6531;-1.2123,.9342,1.7823;-.4071,1.2733,1.3372;-.2884,1.3768,-1.9131;.2838,1.5815,-2.6626;-1.9496,1.3114,1.2867;.2792,1.4804,-1.1184;-1.1338,-1.2477,-1.9036;-.5015,-1.7711,-2.4109;1.1477,1.5209,.4374;1.7817,2.2135,.6594;2.0238,-1.0481,.7796;1.0909,-1.3669,.8329; Gaussian 16 GINC-BELVIS15 LAMSABHI Optimization 6Agua-solo CONF21 water EM64L-G16RevC.01 48 C1[X(H12O6)] 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.659,-1.662,.8168;-.8541,-1.5758,-.1415;-.9439,-.8051,1.1962;1.6032,.6585,.5858;-.8039,-.3216,-1.9598;2.3991,-1.2141,1.6531;-1.2123,.9342,1.7823;-.4072,1.2733,1.3372;-.2884,1.3768,-1.9131;.2838,1.5815,-2.6626;-1.9496,1.3114,1.2867;.2792,1.4804,-1.1184;-1.1338,-1.2477,-1.9036;-.5015,-1.7711,-2.4109;1.1477,1.5209,.4374;1.7817,2.2135,.6594;2.0238,-1.0481,.7796;1.0909,-1.3669,.8329; Optimization 6Agua-solo CONF21 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 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 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/CONF21/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 2 3 4 4 5 5 6 7 7 8 9 9 12 13 15 17 2 3 18 13 7 15 17 9 13 17 8 11 15 10 12 15 14 16 18 0.9818 0.9796 1.7746 1.814 1.8549 0.9865 1.7684 1.7755 0.9847 0.9652 0.9804 0.9651 1.8134 0.965 0.9821 1.7822 0.965 0.9649 0.9873 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 3 3 8 5 5 10 2 2 5 4 4 4 8 8 12 4 4 6 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 15 15 15 17 17 17 3 18 18 8 11 11 10 12 12 5 14 14 8 12 16 12 16 16 6 18 18 104.0873 100.9687 97.9248 93.5591 108.3418 105.0139 110.7695 106.8583 105.2768 100.0185 108.151 105.1014 101.6487 109.6631 106.8198 90.7038 123.1801 122.5059 110.9542 95.3278 105.2492 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 1 1 15 9 7 9 1 1 1 15 9 7 9 1 2 3 4 5 8 12 18 2 3 4 5 8 12 18 13 7 17 13 15 15 17 13 7 17 13 15 15 17 4 4 3 3 1 1 8 4 4 3 3 1 1 8 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 174.4155 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.1116 166.7997 175.2306 167.6429 172.7278 171.4331 182.0323 178.4223 175.0044 177.2074 181.4302 183.2682 185.2987 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 2 2 18 18 3 3 18 18 2 2 3 3 3 3 3 11 11 11 10 10 12 12 5 5 5 10 10 10 8 8 12 12 16 16 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 7 7 7 7 13 13 13 13 17 17 17 17 15 15 15 15 15 15 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 8 11 8 11 5 14 5 14 4 6 4 6 4 12 16 4 12 16 2 14 2 14 4 8 16 4 8 16 6 18 6 18 6 18 -71.4568 34.5307 30.26 136.2474 41.192 150.1498 -58.7909 50.1669 76.1317 -171.9404 -29.1194 82.8085 -33.0075 76.8765 -150.7821 -140.8704 -30.9863 101.3551 135.4526 23.5213 20.8174 -91.1138 33.3733 -68.3376 161.2688 -84.7072 173.5818 43.1883 -79.0986 27.7656 -171.0464 -64.1821 51.4992 158.3634 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00012 0.00063 0.00089 0.00101 0.00165 0.00205 0.00262 0.00396 0.00486 0.00517 0.00585 0.00728 0.00826 0.00871 0.00918 0.01021 0.01144 0.01213 0.01242 0.01251 0.01402 0.01465 0.01521 0.01625 0.01649 0.01716 0.01783 0.01931 0.01999 0.02212 0.04427 0.05154 0.05534 0.06257 0.06389 0.06755 0.41897 0.42327 0.43806 0.44638 0.45164 0.46059 0.46786 0.52632 0.52678 0.52733 0.52750 0.52812 Angle between quadratic step and forces= 70.44 degrees. 1 2 3 0.00125640 0.00000110 0.00000000 0.00000098 0.00000028 0.00000028 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 1.85533 1.85113 3.35354 3.42798 3.50525 1.86424 3.34170 3.35526 1.86088 1.82391 1.85277 1.82385 3.42686 1.82350 1.85581 3.36786 1.82360 1.82334 1.86572 1.81667 1.76224 1.70911 1.63291 1.89092 1.83284 1.93329 1.86503 1.83743 1.74565 1.88759 1.83436 1.77410 1.91398 1.86436 1.58308 2.14990 2.13813 1.93652 1.66378 1.83694 3.04412 2.96901 2.91120 3.05835 2.92592 3.01467 2.99207 3.17706 3.11406 3.05440 3.09285 3.16655 3.19863 3.23407 -1.24716 0.60267 0.52814 2.37797 0.71894 2.62061 -1.02609 0.87558 1.32875 -3.00093 -0.50823 1.44528 -0.57609 1.34175 -2.63164 -2.45865 -0.54081 1.76898 2.36409 0.41052 0.36333 -1.59024 0.58247 -1.19272 2.81467 -1.47842 3.02957 0.75378 -1.38053 0.48460 -2.98532 -1.12019 0.89883 2.76396 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00005 0.00097 0.00021 -0.00077 0.00013 -0.00155 0.00038 -0.00003 0.00003 -0.00001 0.00001 0.00014 0.00000 0.00001 0.00014 0.00000 -0.00001 -0.00004 -0.00001 -0.00052 -0.00066 0.00074 -0.00090 -0.00003 -0.00011 -0.00047 0.00000 0.00074 0.00163 -0.00006 -0.00077 -0.00095 0.00013 0.00109 0.00067 -0.00033 0.00001 0.00065 -0.00019 -0.00017 -0.00009 0.00033 0.00044 -0.00006 0.00058 -0.00008 0.00050 0.00036 0.00025 0.00021 -0.00025 -0.00029 0.00004 0.00046 0.00062 -0.00024 -0.00009 0.00061 0.00129 0.00147 0.00215 -0.00012 0.00009 0.00010 0.00031 0.00000 -0.00086 0.00011 0.00072 -0.00014 0.00084 -0.00237 -0.00449 -0.00197 -0.00409 0.00167 0.00208 0.00032 0.00213 0.00254 0.00079 -0.00006 0.00006 -0.00097 -0.00085 0.00026 0.00038 -0.00006 0.00005 0.00097 0.00021 -0.00077 0.00013 -0.00155 0.00038 -0.00003 0.00003 -0.00001 0.00001 0.00014 0.00000 0.00001 0.00014 0.00000 -0.00001 -0.00004 -0.00001 -0.00052 -0.00066 0.00074 -0.00090 -0.00003 -0.00011 -0.00047 0.00000 0.00074 0.00163 -0.00006 -0.00077 -0.00095 0.00013 0.00109 0.00067 -0.00033 0.00001 0.00065 -0.00019 -0.00018 -0.00009 0.00033 0.00044 -0.00006 0.00058 -0.00008 0.00050 0.00036 0.00025 0.00021 -0.00025 -0.00029 0.00004 0.00046 0.00061 -0.00024 -0.00009 0.00061 0.00129 0.00147 0.00215 -0.00012 0.00009 0.00010 0.00031 0.00000 -0.00087 0.00011 0.00072 -0.00014 0.00084 -0.00237 -0.00449 -0.00198 -0.00409 0.00167 0.00208 0.00032 0.00213 0.00254 0.00079 -0.00006 0.00006 -0.00097 -0.00085 0.00026 0.00038 1.85527 1.85117 3.35451 3.42819 3.50448 1.86437 3.34015 3.35565 1.86085 1.82394 1.85276 1.82386 3.42700 1.82350 1.85582 3.36800 1.82360 1.82333 1.86568 1.81665 1.76172 1.70845 1.63365 1.89002 1.83281 1.93318 1.86456 1.83743 1.74639 1.88922 1.83431 1.77334 1.91303 1.86448 1.58417 2.15057 2.13780 1.93653 1.66443 1.83675 3.04395 2.96892 2.91153 3.05879 2.92586 3.01525 2.99199 3.17757 3.11442 3.05465 3.09306 3.16630 3.19834 3.23411 -1.24669 0.60329 0.52789 2.37788 0.71955 2.62190 -1.02462 0.87773 1.32863 -3.00084 -0.50813 1.44559 -0.57609 1.34088 -2.63153 -2.45793 -0.54095 1.76982 2.36172 0.40604 0.36136 -1.59432 0.58414 -1.19064 2.81499 -1.47629 3.03212 0.75456 -1.38059 0.48466 -2.98629 -1.12104 0.89909 2.76434 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000005 0.005667 0.001256 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.475130e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 294.4655963682 18 18 18 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) -0.0142689283 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.981797 0.000000 0.979575 1.546501 0.000000 3.248956 3.399956 3.000442 0.000000 3.086671 2.209490 3.195925 3.638013 0.000000 3.201880 3.732992 3.398880 2.297689 4.910140 0.000000 2.824699 3.182725 1.854897 3.071547 3.968299 4.204081 0.000000 2.991745 3.240996 2.151210 2.232510 3.683981 3.763292 0.980444 0.000000 4.101729 3.489477 3.854609 3.215344 1.775530 5.162674 3.834751 3.254123 0.000000 4.849304 4.197546 4.700394 3.625611 2.301901 5.560167 4.734421 4.070794 0.964955 0.000000 3.275328 3.402334 2.344964 3.679619 3.810397 5.042192 0.965139 1.543707 3.605893 4.545140 0.000000 3.807878 3.402799 3.475168 2.309248 2.264571 4.408558 3.307099 2.558142 0.982054 1.547559 3.283386 0.000000 2.792405 1.814009 3.136950 4.161974 0.984734 5.013274 4.283975 4.169675 2.757340 3.254259 4.170377 3.171059 0.000000 3.233385 2.304891 3.760352 4.394693 1.547928 5.023961 5.040543 4.829698 3.194171 3.452541 5.027035 3.585020 0.965006 0.000000 3.679514 3.732531 3.218806 0.986514 3.598603 3.244128 2.778890 1.813415 2.758184 3.218693 3.218392 1.782194 4.283716 4.655080 0.000000 4.582699 4.684833 4.102315 1.566860 4.469028 3.621707 3.444040 2.476811 3.406293 3.698502 3.889714 2.440361 5.200834 5.524183 0.964872 0.000000 2.752312 3.067404 3.006655 1.768351 4.003472 0.965173 3.925182 3.407260 4.298426 4.668064 4.648852 3.610930 4.148407 4.132634 2.735770 3.272743 0.000000 1.774616 2.185456 2.142004 2.103817 3.533074 1.551638 3.391323 3.077226 4.119601 4.643661 4.077209 3.545933 3.528742 3.636155 2.915339 3.650552 0.987297 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.2798,1.8638,.6163;.6525,1.6412,.4036;-.5729,1.132,1.1977;-1.2994,-.7482,-1.0249;2.1307,.0975,-.1565;-2.4252,1.1541,-1.652;-1.1418,-.4273,2.0258;-1.135,-.9445,1.1929;1.6983,-1.6216,-.2573;2.0926,-2.0284,-1.0385;-.4089,-.7802,2.5452;.7284,-1.6631,-.4057;2.3153,1.0557,-.024;2.5365,1.3927,-.9007;-1.0471,-1.553,-.5132;-1.5924,-2.2768,-.8444;-1.496,.8929,-1.6537;-1.0991,1.3402,-.8682; 1.5282406 1.3489997 1.1753443 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= 204 RedAO= T EigKep= 3.37D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.877946405593 -458.877946406 1 4.572893791593e+02 -1.674073318620e+03 4.634467550949e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485034 LenY= 1415440493 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= 18. Will process 19 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 5463 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=226929626. 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= 20910 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 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 9.16D-15 1.75D-09 XBig12= 2.52D+01 1.38D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 9.16D-15 1.75D-09 XBig12= 9.58D-01 1.61D-01. 54 vectors produced by pass 2 Test12= 9.16D-15 1.75D-09 XBig12= 9.78D-03 1.12D-02. 54 vectors produced by pass 3 Test12= 9.16D-15 1.75D-09 XBig12= 2.90D-05 6.98D-04. 54 vectors produced by pass 4 Test12= 9.16D-15 1.75D-09 XBig12= 4.33D-08 2.04D-05. 26 vectors produced by pass 5 Test12= 9.16D-15 1.75D-09 XBig12= 4.99D-11 6.73D-07. 3 vectors produced by pass 6 Test12= 9.16D-15 1.75D-09 XBig12= 3.64D-14 2.20D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 299 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 64.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 64.638 1.002 65.528 0.834 -0.584 63.220 60.318 0.786 60.447 0.893 -0.300 59.054 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2508.100S Fri Sep 30 02:49:00 2022 -19.13186 -19.12462 -19.12356 -19.12347 -19.12172 -19.11162 -1.02795 -1.01573 -1.01224 -1.01046 -1.00133 -0.99144 -0.54780 -0.53415 -0.53118 -0.52898 -0.52582 -0.51913 -0.42815 -0.42135 -0.40382 -0.39734 -0.39301 -0.37734 -0.33179 -0.32446 -0.32359 -0.32169 -0.32074 -0.31284 0.00856 0.05011 0.05595 0.05884 0.08710 0.10643 0.11734 0.11983 0.12242 0.14501 0.15156 0.15631 0.16137 0.16856 0.17857 0.18337 0.18789 0.20164 0.21324 0.21479 0.23375 0.24522 0.25110 0.25187 0.25505 0.26540 0.27765 0.28531 0.28620 0.29068 0.33478 0.35963 0.38707 0.40200 0.42207 0.46756 0.49021 0.51588 0.52228 0.53624 0.54324 0.56457 0.58198 0.58612 0.61424 0.62915 0.64076 0.65140 0.91142 0.94185 0.95125 0.96911 0.99151 0.99841 1.01044 1.02639 1.04041 1.04990 1.05690 1.05981 1.06735 1.07540 1.08175 1.09314 1.10521 1.11438 1.22566 1.24503 1.26017 1.27111 1.27607 1.28433 1.30052 1.30940 1.33770 1.34993 1.37659 1.39923 1.40247 1.43518 1.43901 1.44488 1.49484 1.53796 1.58093 1.60166 1.60685 1.61735 1.63142 1.66455 1.68386 1.71891 1.74678 1.77504 1.79852 1.82586 2.02589 2.02767 2.03017 2.03877 2.05754 2.23192 2.27932 2.29753 2.30532 2.32857 2.38665 2.42854 2.54823 2.57326 2.58821 2.59802 2.60684 2.68768 2.70876 2.71345 2.74073 2.75320 2.77760 2.81734 3.06412 3.07874 3.08806 3.10170 3.10821 3.11993 3.12888 3.13781 3.14537 3.15746 3.18341 3.20345 3.29356 3.29503 3.31788 3.32347 3.33756 3.35708 3.68853 3.69710 3.69922 3.72229 3.72327 3.75422 3.89107 3.89956 3.90816 3.92329 3.92712 3.93641 4.98554 5.00111 5.00674 5.01696 5.02391 5.04894 5.34169 5.37427 5.39691 5.40368 5.45691 5.46964 5.63715 5.64626 5.66345 5.67340 5.68716 5.73748 49.86660 49.87997 49.88942 49.90841 49.92923 49.95985 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.803958 0.415102 0.392333 0.404181 0.425234 0.320837 -0.701724 0.387643 -0.752368 0.325388 0.309973 0.424782 -0.737678 0.311976 -0.741751 0.348406 -0.742158 0.413783 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O 0.003477 -0.004108 -0.002198 -0.000468 0.010836 -0.007538 0.00000 -4.84874574e-01 -2.03110307e+00 -1.74065110e+00 6.46380899e+01 1.00225245e+00 6.55282732e+01 8.34205303e-01 -5.84466610e-01 6.32203303e+01 -17.2673 -12.3519 0.0007 0.0009 0.0014 11.7294 20.8471 38.1946 46.9015 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.8962 37.8424 45.5415 62.1114 84.7594 174.9241 191.8406 195.2887 202.1529 217.7410 225.3285 233.5304 235.7391 240.7274 250.7845 268.9249 277.9601 381.5686 397.3544 408.1273 445.2715 489.9284 578.5245 619.5357 678.4261 714.6284 740.8714 755.8023 818.9352 877.4219 1595.3314 1607.9132 1617.6946 1621.3070 1628.2523 1658.8910 3309.3869 3370.9530 3380.5991 3453.1266 3471.7381 3488.3614 3528.1725 3827.5309 3828.9472 3831.6338 3832.2573 3835.5031 5.1540 4.8996 4.9412 6.4893 7.7536 1.9842 6.5714 4.0832 5.1060 3.6452 1.3700 1.7801 3.3760 1.1567 3.8777 1.2662 1.1525 1.0834 1.0670 1.0549 1.0756 1.0819 1.0344 1.0461 1.0493 1.0455 1.0473 1.0335 1.0408 1.0373 1.0767 1.0763 1.0729 1.0715 1.0693 1.0697 1.0658 1.0649 1.0653 1.0619 1.0632 1.0659 1.0696 1.0665 1.0668 1.0673 1.0672 1.0677 0.0008 0.0041 0.0060 0.0147 0.0328 0.0358 0.1425 0.0917 0.1229 0.1018 0.0410 0.0572 0.1105 0.0395 0.1437 0.0540 0.0525 0.0929 0.0993 0.1035 0.1256 0.1530 0.2040 0.2366 0.2845 0.3146 0.3387 0.3478 0.4113 0.4705 1.6145 1.6394 1.6543 1.6595 1.6703 1.7344 6.8775 7.1295 7.1733 7.4604 7.5504 7.6418 7.8443 9.2057 9.2149 9.2326 9.2344 9.2545 4.4212 11.2755 14.7373 3.4608 1.2622 22.4677 43.8697 24.1868 61.9685 83.6247 107.0105 201.6728 31.9450 17.6374 97.0964 130.7476 200.7298 106.9053 224.0682 151.7080 270.4713 97.2511 10.8487 126.7099 338.1467 253.4229 601.6795 81.1117 228.5977 106.3438 255.5733 122.5314 104.8269 107.3861 12.0841 129.3472 495.7344 1763.4669 1311.0611 1269.0594 291.1230 1100.0505 785.0465 105.7812 85.1142 173.3117 161.1831 124.5770 0.02 -0.02 0.00 0.02 0.02 -0.05 0.07 -0.07 -0.03 -0.04 0.05 -0.11 -0.02 0.02 0.03 -0.09 0.09 0.08 0.18 -0.14 -0.08 0.10 -0.09 -0.12 -0.09 0.02 0.38 0.05 -0.19 0.55 0.28 -0.13 -0.21 -0.06 0.02 0.19 0.01 0.04 -0.14 -0.10 -0.09 -0.22 -0.04 0.02 -0.16 -0.04 0.04 -0.20 -0.09 0.10 0.01 -0.05 0.05 0.01 -0.03 0.00 0.19 -0.06 -0.01 0.10 -0.04 -0.04 0.14 0.11 0.02 0.02 -0.09 0.03 -0.20 0.31 0.06 -0.26 -0.13 -0.05 0.06 -0.09 -0.03 0.05 0.01 -0.02 0.03 0.00 -0.10 0.06 -0.19 -0.10 0.11 0.01 -0.04 0.04 -0.13 0.05 -0.30 -0.47 0.04 -0.38 0.01 0.00 0.04 0.02 0.03 -0.02 0.30 0.02 -0.01 0.12 0.03 0.08 -0.10 0.02 -0.02 -0.08 0.08 0.02 -0.05 0.01 -0.01 -0.08 -0.03 -0.01 -0.12 0.05 0.07 0.25 0.06 -0.41 0.28 -0.07 0.08 0.13 -0.04 0.06 -0.16 0.06 -0.06 -0.18 0.12 -0.10 0.49 0.03 -0.14 -0.16 0.03 -0.02 -0.07 0.03 0.13 0.04 0.05 0.17 -0.17 -0.02 0.05 -0.21 0.00 0.07 0.21 -0.05 -0.15 0.08 -0.03 -0.09 0.16 -0.18 -0.02 0.19 -0.09 0.02 0.17 -0.19 -0.02 -0.15 -0.11 0.02 0.15 0.20 -0.07 0.07 0.02 0.05 -0.15 -0.05 0.00 -0.20 -0.10 0.03 -0.14 0.29 -0.00 -0.15 0.14 0.07 -0.28 -0.19 0.09 -0.15 0.19 0.04 0.29 0.17 -0.05 0.15 0.20 -0.07 -0.19 -0.11 0.04 -0.06 -0.15 -0.08 0.04 -0.10 0.01 0.13 -0.14 -0.00 -0.07 -0.30 -0.14 -0.05 -0.26 -0.09 -0.05 -0.22 -0.04 0.03 0.21 0.01 0.12 -0.03 -0.03 -0.09 0.14 -0.22 -0.05 -0.15 0.29 -0.01 -0.03 0.22 0.08 -0.01 0.02 -0.02 -0.05 -0.01 0.02 -0.12 0.21 0.07 0.13 0.07 0.06 -0.01 -0.03 0.01 0.01 -0.03 0.06 0.30 0.13 0.19 0.21 0.12 -0.09 0.16 -0.27 -0.09 0.04 -0.19 0.04 -0.01 -0.04 0.03 -0.04 -0.04 0.02 0.03 -0.00 0.13 0.04 -0.05 -0.10 -0.08 0.01 -0.00 -0.13 0.11 0.00 0.03 0.10 -0.03 -0.02 0.14 -0.12 0.09 -0.00 -0.13 0.11 -0.02 0.03 0.07 0.09 -0.14 0.14 -0.01 -0.07 -0.08 0.00 -0.01 -0.10 0.01 0.10 0.02 -0.07 0.61 -0.12 -0.60 0.02 -0.04 0.04 0.04 -0.02 0.02 0.03 0.41 0.05 -0.01 0.32 0.00 -0.01 0.41 -0.01 0.01 0.01 -0.03 0.07 0.00 -0.01 -0.10 -0.20 -0.19 -0.12 -0.30 0.15 -0.04 -0.07 0.02 -0.05 -0.04 -0.01 -0.07 -0.05 -0.02 0.07 -0.20 -0.04 -0.05 0.01 0.00 0.17 -0.02 -0.04 0.33 -0.10 -0.03 0.03 0.04 0.00 0.09 -0.00 -0.02 -0.08 -0.11 -0.12 -0.14 0.07 -0.22 -0.19 -0.03 0.20 -0.19 0.05 0.21 -0.16 -0.10 0.13 0.01 -0.09 -0.09 0.14 0.04 -0.01 -0.07 -0.02 -0.20 0.05 0.17 0.05 -0.04 0.02 0.15 -0.01 -0.09 -0.01 -0.06 -0.14 -0.01 0.09 0.25 0.04 -0.02 -0.01 -0.01 0.24 0.02 -0.03 -0.16 0.06 -0.11 -0.02 -0.08 -0.07 0.36 -0.19 -0.46 -0.06 0.02 -0.10 -0.17 -0.01 -0.04 -0.11 -0.05 0.10 -0.11 -0.01 0.10 -0.10 -0.11 0.05 0.06 0.25 0.02 -0.01 -0.07 0.00 -0.01 -0.30 -0.09 0.03 0.00 -0.21 0.09 0.08 -0.28 -0.13 0.06 -0.01 -0.17 0.04 -0.01 0.01 -0.02 -0.20 -0.15 0.13 0.01 0.11 -0.09 -0.02 -0.11 -0.09 -0.08 0.13 0.29 0.08 -0.06 0.28 0.42 0.01 -0.22 0.06 -0.10 -0.08 0.04 0.11 0.01 0.16 0.07 -0.09 0.12 0.03 -0.01 0.08 -0.05 -0.18 -0.03 -0.14 -0.19 0.09 -0.09 0.08 -0.15 0.02 0.03 -0.03 0.08 0.03 -0.03 0.02 0.20 0.02 0.12 0.41 -0.04 -0.04 0.01 0.04 0.03 0.04 -0.00 -0.06 -0.18 0.00 -0.40 -0.21 -0.09 0.05 -0.09 0.03 -0.17 -0.10 0.41 -0.10 0.05 -0.19 -0.08 -0.01 -0.19 0.00 0.01 -0.02 0.01 0.02 0.02 -0.02 -0.01 -0.07 0.01 -0.01 0.04 -0.03 -0.01 0.18 -0.00 0.01 0.06 -0.00 -0.04 -0.07 -0.09 -0.07 -0.05 0.03 -0.05 0.03 -0.12 0.63 -0.40 0.10 0.04 -0.16 0.01 0.08 0.15 0.02 0.01 -0.00 -0.28 -0.12 -0.13 -0.05 0.01 0.09 0.31 -0.10 -0.27 0.00 0.03 0.00 0.04 0.02 -0.01 -0.04 0.01 0.02 -0.06 0.03 -0.07 -0.01 -0.06 -0.05 0.03 -0.07 0.09 0.05 -0.05 -0.17 0.00 0.09 -0.07 0.01 -0.03 -0.10 -0.06 -0.11 -0.05 0.02 0.06 -0.02 -0.05 -0.43 0.20 0.02 -0.01 -0.10 0.01 0.06 0.05 -0.02 -0.05 -0.03 0.60 -0.02 0.14 -0.01 -0.03 0.15 0.39 -0.17 -0.22 -0.00 0.08 -0.01 -0.04 0.07 0.02 0.18 -0.03 0.14 0.15 0.01 -0.00 0.24 -0.10 0.08 0.01 0.03 -0.07 0.01 0.15 -0.03 -0.10 -0.20 -0.02 0.06 0.05 -0.06 0.01 -0.01 -0.02 -0.03 -0.13 -0.00 -0.15 -0.13 -0.06 -0.37 -0.39 0.25 -0.05 0.02 0.06 -0.12 0.16 0.03 0.22 0.17 0.12 -0.02 0.08 0.03 0.29 -0.05 -0.22 -0.07 -0.09 -0.14 -0.05 -0.09 -0.16 -0.06 -0.01 -0.00 -0.06 0.09 -0.11 0.09 -0.03 0.04 -0.01 -0.01 0.01 -0.04 -0.01 0.08 0.03 0.09 -0.15 0.03 0.02 0.01 0.08 -0.02 0.03 -0.02 -0.01 0.03 -0.02 0.43 -0.20 -0.34 -0.30 0.31 -0.02 -0.00 0.02 0.01 -0.01 -0.04 0.54 -0.24 0.01 0.03 -0.02 -0.03 -0.10 0.01 0.11 0.01 0.02 0.02 -0.07 0.02 0.06 0.01 -0.01 0.06 -0.03 -0.06 -0.05 0.01 -0.02 0.05 -0.15 0.18 -0.07 0.06 -0.13 -0.02 0.04 -0.02 -0.26 -0.01 0.04 0.05 -0.17 0.06 0.03 0.23 0.09 0.03 0.23 0.13 0.00 0.16 0.08 -0.15 0.24 0.13 0.01 -0.05 -0.10 -0.03 0.40 -0.19 0.05 -0.23 0.13 -0.10 -0.00 0.11 -0.43 -0.01 -0.16 0.04 -0.11 -0.05 0.02 0.03 -0.04 0.05 0.01 -0.05 -0.01 -0.02 -0.07 -0.01 0.04 -0.03 -0.03 -0.01 0.04 -0.01 -0.03 -0.11 0.10 -0.05 0.01 0.02 -0.08 0.07 -0.02 -0.03 -0.03 0.01 -0.05 0.22 -0.12 0.45 0.47 -0.38 -0.04 -0.03 0.03 -0.03 0.04 -0.03 0.51 -0.07 0.06 0.04 -0.02 -0.02 -0.12 0.03 0.15 -0.00 0.01 -0.02 0.02 -0.02 -0.02 -0.04 0.01 0.01 -0.03 0.04 0.02 -0.01 -0.00 0.01 0.16 0.04 -0.03 -0.01 -0.02 -0.01 -0.15 -0.65 0.65 0.01 0.01 0.00 -0.01 -0.00 0.01 0.02 0.02 -0.00 0.04 0.02 0.01 -0.09 -0.12 0.07 0.02 -0.04 0.01 0.01 -0.02 -0.01 0.06 -0.04 -0.00 -0.04 -0.00 0.01 -0.14 0.10 -0.06 0.04 0.04 -0.04 0.13 -0.04 -0.05 0.02 -0.01 0.00 0.01 0.03 -0.05 0.04 -0.06 -0.05 0.08 0.08 0.11 -0.09 0.01 0.26 -0.04 -0.11 -0.13 -0.00 -0.00 -0.01 0.02 -0.09 0.04 -0.04 -0.01 -0.02 0.55 0.08 0.24 0.02 0.10 0.03 0.05 -0.21 -0.52 0.00 0.03 0.00 -0.01 -0.27 -0.12 -0.01 0.00 0.04 0.01 0.08 -0.16 -0.00 0.00 0.00 -0.12 0.09 0.01 -0.03 0.01 0.01 0.02 0.09 0.14 -0.04 0.01 0.01 -0.21 -0.09 -0.08 -0.03 -0.00 0.08 0.13 0.46 0.44 -0.00 -0.00 0.00 0.07 0.01 -0.01 -0.00 -0.01 -0.00 0.17 0.01 0.07 -0.01 0.03 0.04 0.02 0.02 -0.19 -0.00 0.00 -0.01 0.08 -0.12 -0.04 -0.01 0.03 -0.00 0.17 -0.16 0.11 -0.01 -0.03 -0.02 0.48 -0.25 -0.14 0.01 0.01 0.01 0.00 -0.05 0.04 -0.09 -0.03 -0.09 -0.02 0.08 0.11 0.02 0.00 -0.10 -0.00 -0.01 0.01 -0.01 -0.03 -0.03 0.52 -0.31 0.15 0.00 -0.00 0.01 -0.07 0.03 -0.05 -0.07 0.55 0.45 -0.00 0.03 0.06 -0.00 -0.01 -0.00 0.03 0.10 0.05 -0.02 0.01 -0.01 -0.06 0.07 -0.08 -0.00 -0.01 -0.00 0.02 0.05 -0.05 -0.00 0.00 -0.00 0.00 -0.04 0.06 -0.06 0.04 0.01 0.03 0.03 0.04 -0.07 0.05 -0.54 0.01 0.05 0.00 0.01 0.00 0.00 -0.07 0.03 -0.02 -0.02 -0.02 0.04 0.29 0.34 0.01 -0.01 -0.10 -0.05 0.02 -0.12 -0.23 0.01 -0.04 -0.01 0.03 0.57 0.23 0.00 0.00 0.02 0.01 0.03 -0.07 -0.01 -0.00 -0.00 0.03 0.01 -0.02 -0.01 0.00 0.01 0.03 0.12 0.07 -0.01 -0.14 -0.16 0.27 0.26 0.33 -0.07 0.01 0.02 0.06 0.30 0.07 0.01 0.01 0.00 -0.24 -0.14 0.10 0.00 0.01 -0.01 -0.10 -0.05 -0.03 0.01 -0.09 -0.06 -0.01 -0.12 0.16 -0.00 -0.00 -0.00 0.01 -0.04 -0.01 0.03 -0.03 0.01 -0.30 0.37 -0.31 -0.03 -0.03 -0.02 0.22 0.09 -0.21 -0.01 -0.00 0.01 0.09 0.59 -0.13 0.43 -0.39 -0.25 -0.11 -0.06 -0.09 -0.25 0.04 -0.10 -0.01 -0.07 -0.02 -0.01 0.00 0.01 -0.12 -0.16 0.11 0.01 -0.00 0.00 -0.01 -0.02 0.00 0.04 0.09 0.00 0.01 -0.04 0.04 0.01 -0.02 0.01 -0.09 0.08 0.02 -0.00 0.02 -0.01 0.06 -0.10 0.14 0.01 0.00 0.01 -0.04 0.00 0.03 0.01 0.02 0.01 -0.06 -0.19 -0.06 -0.24 -0.19 -0.37 -0.30 0.01 0.15 0.31 -0.06 0.03 -0.02 -0.11 0.03 0.02 0.01 0.00 -0.31 -0.28 0.18 -0.01 -0.01 0.01 0.00 0.02 -0.00 -0.03 -0.08 0.00 0.01 0.38 -0.20 -0.01 0.00 -0.00 -0.01 0.03 0.01 0.02 -0.00 -0.02 0.01 -0.08 0.17 0.01 -0.00 0.01 0.03 0.22 -0.13 -0.02 -0.00 0.00 -0.04 0.17 -0.30 0.40 0.06 0.30 -0.04 0.11 0.25 0.36 -0.08 0.01 0.01 0.05 0.06 -0.02 -0.01 -0.00 0.10 0.10 -0.07 -0.01 -0.01 0.01 -0.02 0.02 -0.01 0.04 0.06 -0.04 0.01 0.47 -0.23 -0.01 -0.01 0.00 -0.08 0.08 0.02 0.01 -0.03 0.01 -0.11 0.13 -0.13 0.00 0.00 -0.02 0.00 -0.18 0.09 0.00 -0.03 -0.03 0.22 0.29 0.63 -0.07 0.10 0.09 -0.26 0.09 0.28 -0.22 0.04 -0.02 -0.04 -0.15 -0.08 -0.00 -0.00 0.00 0.11 0.17 -0.10 0.01 -0.01 0.01 -0.05 -0.05 -0.01 0.00 -0.04 -0.04 0.01 0.29 -0.10 -0.01 -0.00 -0.01 0.08 -0.05 -0.01 0.01 -0.02 -0.01 0.01 -0.01 -0.03 0.00 0.01 0.00 -0.03 0.20 -0.09 -0.00 -0.00 0.01 0.01 0.11 -0.02 -0.04 -0.28 -0.35 0.31 -0.08 -0.24 0.26 -0.06 0.02 0.01 0.05 -0.02 -0.01 -0.00 0.02 0.34 0.43 -0.25 -0.01 -0.00 0.00 0.01 0.02 -0.00 -0.01 -0.06 -0.01 0.00 0.11 -0.07 -0.01 -0.00 -0.00 -0.02 0.03 0.01 -0.02 -0.01 0.01 0.00 -0.00 -0.04 -0.01 -0.01 0.02 0.09 0.32 -0.22 0.00 0.00 -0.02 0.15 0.19 0.43 -0.06 0.05 0.01 0.43 -0.12 -0.38 0.27 -0.06 0.03 0.00 0.05 -0.09 0.01 0.00 -0.01 -0.19 -0.26 0.15 -0.01 -0.01 0.00 0.01 0.02 -0.00 -0.01 0.05 0.05 0.00 0.22 -0.12 -0.02 -0.00 -0.01 0.04 0.01 0.01 -0.01 0.00 0.01 -0.10 0.07 0.03 -0.01 0.01 0.00 -0.08 -0.25 0.19 -0.01 -0.01 -0.01 0.09 0.20 0.20 0.09 0.01 0.06 -0.23 0.04 0.15 0.66 -0.14 0.08 -0.01 -0.06 -0.02 -0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.02 0.02 -0.01 0.08 0.08 0.01 0.01 0.00 -0.01 -0.03 -0.53 0.21 -0.03 -0.01 -0.01 -0.00 0.06 0.02 0.00 0.01 -0.01 0.09 -0.06 0.01 0.00 0.00 -0.00 -0.01 0.06 -0.03 -0.01 -0.02 -0.01 -0.02 0.03 -0.07 0.21 0.24 0.43 0.15 -0.08 -0.21 -0.01 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 -0.01 -0.14 -0.21 0.12 0.00 -0.00 0.00 0.01 0.00 0.00 0.01 0.08 0.03 0.00 0.04 -0.02 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 -0.00 0.03 -0.07 0.11 -0.00 -0.02 0.02 0.16 0.58 -0.41 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 0.00 -0.00 0.36 0.30 0.26 -0.04 -0.02 0.14 0.02 0.09 0.10 -0.01 0.01 0.00 0.16 -0.11 0.07 -0.02 -0.02 -0.03 0.37 0.06 0.15 0.03 -0.12 -0.13 -0.08 0.23 0.40 0.00 -0.01 -0.01 0.02 0.11 0.05 -0.03 -0.00 -0.03 0.17 -0.27 0.27 0.00 -0.01 -0.01 -0.14 0.03 0.05 0.00 -0.00 0.00 -0.00 0.02 -0.03 -0.03 0.01 -0.00 -0.18 -0.14 -0.11 -0.07 -0.03 0.28 -0.02 -0.06 -0.07 0.03 -0.03 -0.01 -0.37 0.26 -0.17 -0.02 -0.02 -0.03 0.33 0.05 0.14 -0.08 0.26 0.30 -0.07 0.21 0.38 0.00 -0.01 -0.02 0.03 0.22 0.09 0.02 -0.00 0.01 -0.10 0.14 -0.14 -0.00 0.01 0.01 0.10 -0.03 -0.03 -0.00 0.00 0.00 -0.01 -0.04 -0.01 0.04 -0.01 0.01 -0.15 -0.13 -0.13 -0.06 -0.03 0.27 -0.06 -0.22 -0.30 -0.03 0.03 0.01 0.37 -0.26 0.17 -0.00 -0.00 -0.01 0.07 0.00 0.03 0.08 -0.26 -0.29 -0.01 0.05 0.09 0.00 -0.01 -0.02 0.03 0.21 0.09 0.01 0.00 0.01 -0.08 0.12 -0.12 -0.02 0.02 0.03 0.42 -0.17 -0.11 0.00 -0.01 -0.00 0.01 0.04 -0.01 -0.05 0.02 0.00 -0.04 -0.04 -0.04 -0.12 -0.06 0.58 0.05 0.18 0.26 -0.00 0.00 0.00 0.05 -0.03 0.02 0.01 0.01 0.01 -0.21 -0.06 -0.08 0.01 -0.03 -0.04 0.04 -0.12 -0.22 0.00 -0.02 -0.04 0.06 0.44 0.18 0.00 0.00 0.00 -0.02 0.03 -0.03 0.02 -0.02 -0.02 -0.36 0.17 0.08 -0.00 0.00 0.00 -0.01 -0.03 -0.01 0.02 -0.01 -0.00 0.29 0.25 0.23 -0.05 -0.02 0.23 -0.06 -0.18 -0.28 0.01 -0.02 -0.00 -0.21 0.14 -0.10 0.01 0.01 0.02 -0.23 -0.05 -0.09 -0.04 0.14 0.16 0.04 -0.14 -0.27 0.00 -0.01 -0.02 0.02 0.17 0.07 -0.03 -0.00 -0.03 0.15 -0.23 0.22 -0.02 0.02 0.02 0.38 -0.20 -0.07 -0.03 0.05 -0.02 -0.05 -0.58 0.41 0.63 -0.28 -0.04 -0.01 -0.01 -0.01 -0.03 0.00 0.04 0.01 0.03 0.04 -0.00 -0.00 0.00 -0.01 0.02 -0.01 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 0.03 0.01 -0.00 0.01 0.01 0.00 0.00 -0.00 0.02 0.01 0.01 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.00 -0.00 -0.05 0.03 0.01 -0.01 0.01 -0.00 0.17 -0.03 -0.04 -0.05 -0.09 0.08 -0.14 0.44 -0.29 -0.02 -0.10 -0.01 -0.07 0.01 -0.01 -0.00 0.00 0.00 0.00 -0.05 -0.07 0.01 0.00 0.00 0.01 -0.00 -0.01 0.01 -0.00 0.01 -0.11 -0.00 -0.01 0.00 0.01 0.00 0.00 0.01 -0.01 0.01 -0.03 0.02 -0.02 -0.04 -0.01 -0.02 -0.02 -0.04 0.33 0.35 0.61 0.01 -0.01 0.00 -0.13 0.03 0.03 0.03 0.06 -0.05 -0.19 0.62 -0.40 -0.02 -0.11 -0.01 0.03 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.05 -0.08 0.01 0.00 0.00 0.01 -0.01 -0.02 0.00 -0.00 0.00 -0.23 -0.01 -0.03 0.00 0.01 0.00 0.00 0.00 -0.00 0.01 -0.04 0.03 -0.04 -0.06 -0.02 0.01 0.02 0.03 -0.23 -0.26 -0.43 0.02 -0.00 -0.00 -0.25 0.05 0.06 0.00 -0.01 0.01 -0.05 0.17 -0.11 0.16 0.87 0.10 -0.01 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.05 -0.08 -0.02 -0.00 -0.00 -0.02 0.02 0.03 0.01 -0.00 0.01 0.27 0.01 0.04 -0.01 -0.05 -0.01 -0.02 -0.05 0.07 0.00 -0.01 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.03 0.03 0.05 -0.02 0.01 -0.00 0.32 -0.06 -0.08 -0.07 -0.14 0.13 -0.02 0.09 -0.05 -0.04 -0.18 -0.02 0.01 -0.00 0.00 -0.00 0.02 0.02 -0.01 -0.25 -0.40 -0.04 -0.00 -0.01 -0.05 0.03 0.05 0.04 -0.01 0.04 0.73 0.02 0.10 0.00 0.01 0.00 0.01 0.01 -0.02 0.00 -0.01 0.00 0.00 -0.01 -0.00 0.00 0.00 0.01 -0.07 -0.07 -0.12 -0.05 0.01 0.01 0.81 -0.17 -0.19 -0.05 -0.06 0.06 -0.01 0.02 -0.01 0.06 0.35 0.04 0.02 -0.00 0.00 0.00 -0.01 -0.01 0.00 0.09 0.15 0.02 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.00 -0.01 -0.25 -0.01 -0.03 -0.00 -0.02 -0.00 -0.00 -0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 0.01 -0.08 -0.08 -0.15 -0.02 -0.02 0.02 0.10 -0.03 -0.02 0.17 0.38 -0.32 -0.05 0.17 -0.11 -0.02 -0.08 -0.01 -0.01 0.00 -0.00 0.00 -0.02 -0.03 0.01 0.34 0.55 -0.03 -0.00 -0.01 -0.03 0.02 0.04 -0.06 0.02 -0.06 0.47 0.01 0.06 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 0.01 -0.00 0.01 -0.00 -0.00 -0.00 0.02 0.02 0.04 -0.03 -0.03 0.03 0.14 -0.05 -0.02 0.26 0.59 -0.48 0.02 -0.08 0.05 0.01 0.06 0.01 -0.01 0.00 -0.00 -0.00 0.02 0.03 -0.01 -0.28 -0.46 0.01 0.00 0.00 0.01 -0.01 -0.01 0.03 -0.00 0.03 -0.14 -0.00 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.04 0.04 0.07 0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 0.96 -0.26 0.02 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.02 -0.01 0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.06 -0.08 -0.03 -0.06 0.01 -0.00 0.00 0.04 0.05 -0.00 0.00 0.00 0.02 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.06 -0.03 0.02 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.01 0.13 -0.13 -0.24 -0.01 0.00 -0.01 0.03 0.00 0.01 0.01 0.03 -0.05 -0.22 -0.35 0.85 -0.00 -0.00 -0.00 0.02 0.03 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.01 0.01 -0.01 -0.04 -0.01 -0.04 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.03 -0.02 -0.04 -0.40 0.39 0.74 0.01 -0.00 0.01 -0.07 -0.01 -0.03 0.00 0.01 -0.02 -0.07 -0.11 0.27 0.01 0.01 0.00 -0.12 -0.16 -0.07 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.02 -0.01 -0.01 0.02 -0.01 -0.00 -0.00 -0.00 0.04 -0.01 0.00 -0.04 0.02 -0.04 -0.02 0.06 0.06 0.00 -0.00 -0.00 -0.02 0.02 0.03 0.72 -0.34 0.53 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.01 -0.01 -0.00 0.14 0.19 0.08 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.03 0.04 -0.04 -0.00 -0.00 -0.00 0.09 -0.02 0.00 0.01 -0.00 0.01 0.00 -0.03 -0.04 0.01 -0.01 -0.01 -0.09 0.09 0.17 -0.19 0.09 -0.14 -0.04 -0.00 -0.01 0.00 0.00 -0.00 -0.01 -0.01 0.02 -0.03 -0.05 -0.02 0.52 0.71 0.31 -0.01 0.00 -0.00 -0.00 0.00 0.00 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 15.99491 1.00783 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 108.06339 1180.92743 1337.83661 1535.50006 0.99995 0.0097 -0.00261 -0.0097 0.99995 0.00106 0.00262 -0.00103 1.0 asymmetric 1 0.07334 0.06474 0.05641 1.52824 1.34900 1.17534 381340.1 22.87 54.45 65.52 89.36 121.95 251.68 276.02 280.98 290.85 313.28 324.20 336.00 339.18 346.35 360.82 386.92 399.92 548.99 571.70 587.20 640.65 704.90 832.37 891.37 976.10 1028.19 1065.95 1087.43 1178.27 1262.41 2295.33 2313.43 2327.50 2332.70 2342.69 2386.77 4761.47 4850.05 4863.93 4968.28 4995.06 5018.97 5076.25 5506.96 5509.00 5512.87 5513.76 5518.43 0.145245 0.160861 0.161805 0.102490 -458.732702 -458.717085 -458.716141 -458.775457 100.942 51.171 124.840 0.000 0.000 0.000 0.889 2.981 39.949 0.889 2.981 29.274 99.164 45.210 55.617 1 0.593 1.986 7.090 2 0.594 1.982 5.369 3 0.595 1.979 5.002 4 0.597 1.972 4.389 5 0.601 1.960 3.778 6 0.627 1.873 2.382 7 0.634 1.851 2.210 8 0.636 1.846 2.177 9 0.639 1.837 2.113 10 0.646 1.814 1.978 11 0.650 1.802 1.916 12 0.654 1.790 1.852 13 0.655 1.786 1.835 14 0.658 1.778 1.797 15 0.663 1.761 1.725 16 0.673 1.730 1.603 17 0.679 1.714 1.546 18 0.751 1.509 1.033 19 0.764 1.476 0.972 20 0.773 1.453 0.933 21 0.805 1.371 0.810 22 0.846 1.272 0.684 23 0.935 1.078 0.488 24 0.979 0.991 0.417 0.721206e-47 -47.141941 -108.548330 0.463404e+20 19.665960 45.282547 0.292957e-60 -60.533196 -139.382836 1 0.130329e+02 1.115040 2.567476 2 0.546839e+01 0.737859 1.698983 3 0.454110e+01 0.657161 1.513169 4 0.332388e+01 0.521646 1.201134 5 0.242790e+01 0.385231 0.887026 6 0.115020e+01 0.060773 0.139936 7 0.104256e+01 0.018101 0.041680 8 0.102285e+01 0.009810 0.022589 9 0.985542e+00 -0.006325 -0.014563 10 0.909291e+00 -0.041297 -0.095090 11 0.875864e+00 -0.057563 -0.132545 12 0.842083e+00 -0.074645 -0.171877 13 0.833372e+00 -0.079161 -0.182275 14 0.814264e+00 -0.089235 -0.205471 15 0.777954e+00 -0.109046 -0.251088 16 0.719037e+00 -0.143249 -0.329842 17 0.692430e+00 -0.159624 -0.367549 18 0.473327e+00 -0.324838 -0.747968 19 0.449424e+00 -0.347344 -0.799789 20 0.434103e+00 -0.362407 -0.834473 21 0.386603e+00 -0.412735 -0.950357 22 0.338450e+00 -0.470506 -1.083380 23 0.263787e+00 -0.578747 -1.332615 24 0.236164e+00 -0.626786 -1.443228 0.188237e+07 6.274705 14.448041 1 0.135425e+02 1.131698 2.605831 2 0.599120e+01 0.777514 1.790291 3 0.506854e+01 0.704883 1.623053 4 0.386128e+01 0.586731 1.350999 5 0.297885e+01 0.474048 1.091537 6 0.175418e+01 0.244073 0.562000 7 0.165626e+01 0.219128 0.504561 8 0.163851e+01 0.214450 0.493790 9 0.160512e+01 0.205508 0.473199 10 0.153769e+01 0.186870 0.430284 11 0.150853e+01 0.178555 0.411137 12 0.147934e+01 0.170067 0.391595 13 0.147186e+01 0.167866 0.386526 14 0.145552e+01 0.163019 0.375366 15 0.142478e+01 0.153747 0.354015 16 0.137579e+01 0.138553 0.319031 17 0.135408e+01 0.131645 0.303125 18 0.118850e+01 0.075001 0.172696 19 0.117230e+01 0.069037 0.158964 20 0.116215e+01 0.065263 0.150274 21 0.113203e+01 0.053858 0.124012 22 0.110378e+01 0.042882 0.098739 23 0.106532e+01 0.027479 0.063272 24 0.105297e+01 0.022415 0.051613 0.100000e+01 0.000000 0.000000 0.441542e+08 7.644972 17.603198 0.557550e+06 5.746284 13.231307 ater ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2324 -5.1625 -4.4243 6.9098 -36.7734 -40.7193 -41.0712 1.4673 -0.4012 0.1708 2.7479 -1.1980 -1.5499 1.4673 -0.4012 0.1708 -26.8527 -38.1618 6.6178 -7.1296 -3.4993 -45.3763 17.7329 -14.9480 -23.5424 -1.7450 -542.5902 -480.8871 -359.2312 -29.8049 0.3259 31.6732 7.8845 16.0950 0.6945 -137.1946 -143.7403 -125.7404 -0.3955 -10.1713 -3.4858 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.8779464 1.234E-9 1.103E-5 0.1452448 0.1608612 -458.7170852 -458.716141 -458.7754567 -0.5896146,-0.7092141,1.2988286,0.7639147,1.1003901,1.1744987 C01 [X(H12O6)] 2.0336395 1.6832335 -0.6491415 -1.1778155 -0.0718646 0.0036603 -0.0564466 -0.9855101 -0.1159048 0.0028817 -0.1146176 -1.1362615 0.4144291 0.0259137 0.0475868 0.0248748 0.3744893 -0.0090663 0.0803667 -0.0566647 0.965714 0.4339783 -0.0632677 -0.0513085 -0.0697682 0.8022766 0.1722602 -0.066823 0.2086459 0.4526071 0.3824328 -0.1908427 -0.0051963 -0.2096029 1.0282661 -0.1099517 -0.0094282 -0.1052726 0.4176497 0.4218238 0.1669441 0.0466032 0.1826329 0.9969666 0.0000143 0.0471189 0.0203952 0.4020123 0.3939213 -0.0327345 0.029944 -0.0088401 0.4035296 0.0600951 -0.0247449 0.0363055 0.2925284 -1.0061696 -0.0208631 0.1474979 -0.0469419 -1.0077887 -0.1973797 0.15836 -0.1779435 -0.7923711 0.8374108 0.1104057 -0.2294589 0.094786 0.4058946 0.0099234 -0.1915774 0.0113357 0.4627573 -0.7306129 -0.0173903 -0.1956972 -0.0266123 -1.1112473 -0.0397373 -0.1563284 -0.0300383 -1.0019904 0.2989814 -0.0497987 0.0649157 -0.0439205 0.418609 0.0187631 0.0091283 -0.003104 0.3738855 0.3755498 0.0015771 -0.0123959 0.0410455 0.3772468 0.0758271 -0.0546402 0.0725129 0.3460561 0.4875649 -0.0196272 0.2683272 -0.0162362 0.4037884 0.0273526 0.2790842 0.0414929 0.8569807 -0.7249521 -0.0983253 -0.1591632 -0.0692453 -1.1144267 0.0301193 -0.1721285 0.0409689 -1.0634637 0.323278 0.0303067 0.0834369 -0.0154556 0.3892572 0.0136582 0.075648 -0.0251935 0.3745365 -0.9233683 0.1133065 0.0289321 0.055108 -1.0889045 0.0656277 0.0370714 0.0810633 -1.0609625 0.3009484 -0.0443357 -0.0416123 0.0173857 0.3913281 0.0079236 -0.0406737 -0.0127483 0.4086154 -1.1773431 0.0361815 -0.066648 0.0304646 -1.1159145 -0.0575549 -0.0343185 -0.0381621 -0.642201 1.0699431 0.1244145 0.0405763 0.1167722 0.4321395 0.0480298 0.0610035 0.0510242 0.343907 64.1787818|0.3218416|65.810383|1.1769455|0.6263765|63.3975285 -0.000010008 -0.000006542 -0.000013123 0.000007264 -0.000007145 0.000015696 -0.000007282 0.000004448 -0.000002000 -0.000002609 -0.000030184 -0.000001707 0.000003070 -0.000011056 0.000003004 -0.000005493 -0.000000605 0.000014138 0.000007195 -0.000011527 0.000002137 -0.000007329 -0.000002641 0.000003895 0.000001117 0.000009084 -0.000007170 -0.000002183 0.000002300 -0.000002496 -0.000006040 -0.000011258 -0.000006335 -0.000011848 -0.000008081 0.000004459 0.000007414 -0.000001429 0.000003249 0.000007890 0.000003194 -0.000009323 0.000011174 0.000024457 0.000009738 -0.000013620 0.000008400 -0.000001249 0.000008587 0.000035974 -0.000026011 0.000012700 0.000002613 0.000013100 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.659,-1.662,.8168;-.8541,-1.5758,-.1415;-.944,-.8051,1.1962;1.6032,.6585,.5858;-.8039,-.3216,-1.9598;2.3991,-1.2141,1.6531;-1.2123,.9342,1.7823;-.4071,1.2733,1.3372;-.2884,1.3768,-1.9131;.2838,1.5815,-2.6626;-1.9496,1.3114,1.2867;.2792,1.4804,-1.1184;-1.1338,-1.2477,-1.9036;-.5015,-1.7711,-2.4109;1.1477,1.5209,.4374;1.7817,2.2135,.6594;2.0238,-1.0481,.7796;1.0909,-1.3669,.8329; Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.659,-1.662,.8168;-.8541,-1.5758,-.1415;-.9439,-.8051,1.1962;1.6032,.6585,.5858;-.8039,-.3216,-1.9598;2.3991,-1.2141,1.6531;-1.2123,.9342,1.7823;-.4072,1.2733,1.3372;-.2884,1.3768,-1.9131;.2838,1.5815,-2.6626;-1.9496,1.3114,1.2867;.2792,1.4804,-1.1184;-1.1338,-1.2477,-1.9036;-.5015,-1.7711,-2.4109;1.1477,1.5209,.4374;1.7817,2.2135,.6594;2.0238,-1.0481,.7796;1.0909,-1.3669,.8329; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 6Agua-solo CONF21 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 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 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 294.4655963682 18 18 18 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) -0.0142689283 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.981797 0.000000 0.979575 1.546501 0.000000 3.248956 3.399956 3.000442 0.000000 3.086671 2.209490 3.195925 3.638013 0.000000 3.201880 3.732992 3.398880 2.297689 4.910140 0.000000 2.824699 3.182725 1.854897 3.071547 3.968299 4.204081 0.000000 2.991745 3.240996 2.151210 2.232510 3.683981 3.763292 0.980444 0.000000 4.101729 3.489477 3.854609 3.215344 1.775530 5.162674 3.834751 3.254123 0.000000 4.849304 4.197546 4.700394 3.625611 2.301901 5.560167 4.734421 4.070794 0.964955 0.000000 3.275328 3.402334 2.344964 3.679619 3.810397 5.042192 0.965139 1.543707 3.605893 4.545140 0.000000 3.807878 3.402799 3.475168 2.309248 2.264571 4.408558 3.307099 2.558142 0.982054 1.547559 3.283386 0.000000 2.792405 1.814009 3.136950 4.161974 0.984734 5.013274 4.283975 4.169675 2.757340 3.254259 4.170377 3.171059 0.000000 3.233385 2.304891 3.760352 4.394693 1.547928 5.023961 5.040543 4.829698 3.194171 3.452541 5.027035 3.585020 0.965006 0.000000 3.679514 3.732531 3.218806 0.986514 3.598603 3.244128 2.778890 1.813415 2.758184 3.218693 3.218392 1.782194 4.283716 4.655080 0.000000 4.582699 4.684833 4.102315 1.566860 4.469028 3.621707 3.444040 2.476811 3.406293 3.698502 3.889714 2.440361 5.200834 5.524183 0.964872 0.000000 2.752312 3.067404 3.006655 1.768351 4.003472 0.965173 3.925182 3.407260 4.298426 4.668064 4.648852 3.610930 4.148407 4.132634 2.735770 3.272743 0.000000 1.774616 2.185456 2.142004 2.103817 3.533074 1.551638 3.391323 3.077226 4.119601 4.643661 4.077209 3.545933 3.528742 3.636155 2.915339 3.650552 0.987297 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.2798,1.8638,.6163;.6525,1.6412,.4036;-.5729,1.132,1.1977;-1.2994,-.7482,-1.0249;2.1307,.0975,-.1565;-2.4252,1.1541,-1.652;-1.1418,-.4273,2.0258;-1.135,-.9445,1.1929;1.6983,-1.6216,-.2573;2.0926,-2.0284,-1.0385;-.4089,-.7802,2.5452;.7284,-1.6631,-.4057;2.3153,1.0557,-.024;2.5365,1.3927,-.9007;-1.0471,-1.553,-.5132;-1.5924,-2.2768,-.8444;-1.496,.8929,-1.6537;-1.0991,1.3402,-.8682; 1.5282406 1.3489997 1.1753443 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= 204 RedAO= T EigKep= 3.37D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.877946405594 -458.877946406 1 4.572893726538e+02 -1.674073316616e+03 4.634467595960e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485034 LenY= 1415440493 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. PT66.700S Fri Sep 30 02:49:09 2022 -19.13186 -19.12462 -19.12356 -19.12347 -19.12172 -19.11162 -1.02795 -1.01573 -1.01224 -1.01046 -1.00133 -0.99144 -0.54780 -0.53415 -0.53118 -0.52898 -0.52582 -0.51913 -0.42815 -0.42135 -0.40382 -0.39734 -0.39301 -0.37734 -0.33179 -0.32446 -0.32359 -0.32169 -0.32074 -0.31284 0.00856 0.05011 0.05595 0.05884 0.08710 0.10643 0.11734 0.11983 0.12242 0.14501 0.15156 0.15631 0.16137 0.16856 0.17857 0.18337 0.18789 0.20164 0.21324 0.21479 0.23375 0.24522 0.25110 0.25187 0.25505 0.26540 0.27765 0.28531 0.28620 0.29068 0.33478 0.35963 0.38707 0.40200 0.42207 0.46756 0.49021 0.51588 0.52228 0.53624 0.54324 0.56457 0.58198 0.58612 0.61424 0.62915 0.64076 0.65140 0.91142 0.94185 0.95125 0.96911 0.99151 0.99841 1.01044 1.02639 1.04041 1.04990 1.05690 1.05981 1.06735 1.07540 1.08175 1.09314 1.10521 1.11438 1.22566 1.24503 1.26017 1.27111 1.27607 1.28433 1.30052 1.30940 1.33770 1.34993 1.37659 1.39923 1.40247 1.43518 1.43901 1.44488 1.49484 1.53796 1.58093 1.60166 1.60685 1.61735 1.63142 1.66455 1.68386 1.71891 1.74678 1.77504 1.79852 1.82586 2.02589 2.02767 2.03017 2.03877 2.05754 2.23192 2.27932 2.29753 2.30532 2.32857 2.38665 2.42854 2.54823 2.57326 2.58821 2.59802 2.60684 2.68768 2.70876 2.71345 2.74073 2.75320 2.77760 2.81734 3.06412 3.07874 3.08806 3.10170 3.10821 3.11993 3.12888 3.13781 3.14537 3.15746 3.18341 3.20345 3.29356 3.29503 3.31788 3.32347 3.33756 3.35708 3.68853 3.69710 3.69922 3.72229 3.72327 3.75422 3.89107 3.89956 3.90816 3.92329 3.92712 3.93641 4.98554 5.00111 5.00674 5.01696 5.02391 5.04894 5.34169 5.37427 5.39691 5.40368 5.45691 5.46964 5.63715 5.64626 5.66345 5.67340 5.68716 5.73748 49.86660 49.87997 49.88942 49.90841 49.92923 49.95985 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.803958 0.415102 0.392333 0.404181 0.425234 0.320837 -0.701723 0.387643 -0.752368 0.325388 0.309973 0.424782 -0.737678 0.311976 -0.741751 0.348406 -0.742158 0.413783 -0.00000 -1.2324 -5.1625 -4.4243 6.9098 -36.7734 -40.7193 -41.0712 1.4673 -0.4012 0.1708 2.7479 -1.1980 -1.5499 1.4673 -0.4012 0.1708 -26.8527 -38.1617 6.6178 -7.1296 -3.4993 -45.3763 17.7329 -14.9480 -23.5424 -1.7450 -542.5902 -480.8871 -359.2313 -29.8049 0.3259 31.6732 7.8845 16.0950 0.6945 -137.1946 -143.7403 -125.7405 -0.3955 -10.1713 -3.4858 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS15 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-solo CONF21 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8779464 RMSD=1.678e-09 Dipole=2.0336393,1.6832334,-0.6491414 Quadrupole=-0.5896141,-0.7092154,1.2988295,0.7639145,1.10039,1.1744993 PG=C01 [X(H12O6)] 0 -0.6589559962 -1.6620245346 0.8168007354 0 -0.8541093896 -1.575799015 -0.1415336853 0 -0.9439502649 -0.8050553806 1.1962068093 0 1.6032028089 0.6585374829 0.585831773 0 -0.8039089215 -0.3215521328 -1.9598270142 0 2.3991485518 -1.2141030893 1.6531014221 0 -1.2122566425 0.9342343431 1.7823176733 0 -0.4071497666 1.273323739 1.3372433024 0 -0.2883603047 1.3768377862 -1.9130625543 0 0.2838359933 1.5815085584 -2.6626217865 0 -1.9495591456 1.3114073018 1.286718558 0 0.2792490439 1.4803949076 -1.1183761119 0 -1.1338408432 -1.2476613063 -1.9035504814 0 -0.5015051745 -1.7710903657 -2.4109065078 0 1.1476670779 1.52089639 0.4373956132 0 1.7817484022 2.2134523505 0.6593986104 0 2.0237579901 -1.0481175401 0.7795514026 0 1.0908778288 -1.3669258118 0.8329476078 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.659,-1.662,.8168;-.8541,-1.5758,-.1415;-.9439,-.8051,1.1962;1.6032,.6585,.5858;-.8039,-.3216,-1.9598;2.3991,-1.2141,1.6531;-1.2123,.9342,1.7823;-.4072,1.2733,1.3372;-.2884,1.3768,-1.9131;.2838,1.5815,-2.6626;-1.9496,1.3114,1.2867;.2792,1.4804,-1.1184;-1.1338,-1.2477,-1.9036;-.5015,-1.7711,-2.4109;1.1477,1.5209,.4374;1.7817,2.2135,.6594;2.0238,-1.0481,.7796;1.0909,-1.3669,.8329; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 6Agua-solo CONF21 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 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 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 294.4655963682 18 18 18 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) -0.0142689283 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.981797 0.000000 0.979575 1.546501 0.000000 3.248956 3.399956 3.000442 0.000000 3.086671 2.209490 3.195925 3.638013 0.000000 3.201880 3.732992 3.398880 2.297689 4.910140 0.000000 2.824699 3.182725 1.854897 3.071547 3.968299 4.204081 0.000000 2.991745 3.240996 2.151210 2.232510 3.683981 3.763292 0.980444 0.000000 4.101729 3.489477 3.854609 3.215344 1.775530 5.162674 3.834751 3.254123 0.000000 4.849304 4.197546 4.700394 3.625611 2.301901 5.560167 4.734421 4.070794 0.964955 0.000000 3.275328 3.402334 2.344964 3.679619 3.810397 5.042192 0.965139 1.543707 3.605893 4.545140 0.000000 3.807878 3.402799 3.475168 2.309248 2.264571 4.408558 3.307099 2.558142 0.982054 1.547559 3.283386 0.000000 2.792405 1.814009 3.136950 4.161974 0.984734 5.013274 4.283975 4.169675 2.757340 3.254259 4.170377 3.171059 0.000000 3.233385 2.304891 3.760352 4.394693 1.547928 5.023961 5.040543 4.829698 3.194171 3.452541 5.027035 3.585020 0.965006 0.000000 3.679514 3.732531 3.218806 0.986514 3.598603 3.244128 2.778890 1.813415 2.758184 3.218693 3.218392 1.782194 4.283716 4.655080 0.000000 4.582699 4.684833 4.102315 1.566860 4.469028 3.621707 3.444040 2.476811 3.406293 3.698502 3.889714 2.440361 5.200834 5.524183 0.964872 0.000000 2.752312 3.067404 3.006655 1.768351 4.003472 0.965173 3.925182 3.407260 4.298426 4.668064 4.648852 3.610930 4.148407 4.132634 2.735770 3.272743 0.000000 1.774616 2.185456 2.142004 2.103817 3.533074 1.551638 3.391323 3.077226 4.119601 4.643661 4.077209 3.545933 3.528742 3.636155 2.915339 3.650552 0.987297 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.2798,1.8638,.6163;.6525,1.6412,.4036;-.5729,1.132,1.1977;-1.2994,-.7482,-1.0249;2.1307,.0975,-.1565;-2.4252,1.1541,-1.652;-1.1418,-.4273,2.0258;-1.135,-.9445,1.1929;1.6983,-1.6216,-.2573;2.0926,-2.0284,-1.0385;-.4089,-.7802,2.5452;.7284,-1.6631,-.4057;2.3153,1.0557,-.024;2.5365,1.3927,-.9007;-1.0471,-1.553,-.5132;-1.5924,-2.2768,-.8444;-1.496,.8929,-1.6537;-1.0991,1.3402,-.8682; 1.5282406 1.3489997 1.1753443 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= 204 RedAO= T EigKep= 3.37D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.877946405594 -458.877946406 1 4.572893726538e+02 -1.674073316616e+03 4.634467595960e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485034 LenY= 1415440493 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 7.8373 158.20 0.0299 0.000 30 31 0.69068 -458.589929244 2 Singlet-A 7.9951 155.07 0.0873 0.000 28 31 0.33335 29 31 0.58866 3 Singlet-A 8.0135 154.72 0.0212 0.000 26 31 -0.19314 27 31 0.18453 28 31 0.54846 29 31 -0.30247 4 Singlet-A 8.0699 153.64 0.0167 0.000 27 31 0.65398 28 31 -0.17003 29 31 0.10063 5 Singlet-A 8.0943 153.18 0.1539 0.000 26 31 0.65115 28 31 0.14043 29 31 -0.10280 6 Singlet-A 8.2634 150.04 0.1311 0.000 25 31 0.67535 7 Singlet-A 8.9962 137.82 0.0141 0.000 29 31 0.13537 29 32 -0.25320 29 33 -0.12119 30 32 0.58619 8 Singlet-A 9.0888 136.41 0.0244 0.000 26 32 0.16533 27 32 0.12902 27 33 -0.20670 28 32 0.17534 29 32 -0.26386 30 32 -0.18589 30 33 0.45582 9 Singlet-A 9.1557 135.42 0.0048 0.000 28 31 0.13875 28 33 0.22847 28 34 -0.23703 29 32 0.33136 29 33 0.23850 29 34 -0.16402 30 32 0.16821 30 33 0.31005 30 34 -0.14256 10 Singlet-A 9.1993 134.78 0.0244 0.000 26 32 0.18883 26 34 -0.12398 28 32 -0.20805 28 33 -0.26860 28 34 0.24759 29 31 -0.12094 29 32 0.28895 30 32 0.13710 30 33 0.19735 30 34 0.25704 11 Singlet-A 9.2139 134.56 0.0396 0.000 26 31 0.13962 26 32 -0.18442 26 34 0.13615 27 32 0.46427 27 33 -0.14733 28 33 -0.17045 29 33 0.15569 29 34 0.16253 30 32 0.19905 30 34 -0.12193 12 Singlet-A 9.2452 134.11 0.0286 0.000 26 32 0.44133 26 33 -0.10417 27 31 0.11231 27 32 0.10868 27 33 -0.19036 28 33 0.11308 29 34 -0.16368 30 33 -0.27746 30 34 -0.22403 13 Singlet-A 9.3168 133.08 0.0092 0.000 24 31 0.11545 27 33 -0.16913 28 32 0.11798 28 33 0.17416 28 34 -0.16156 29 33 0.10091 30 33 -0.17394 30 34 0.54571 14 Singlet-A 9.3713 132.30 0.0061 0.000 24 31 0.10601 25 31 0.10378 25 32 0.34033 25 34 0.18387 25 35 0.11553 26 32 0.16573 26 33 0.16587 26 34 0.22443 27 33 0.10448 28 32 0.33111 29 32 0.16682 29 34 0.14946 15 Singlet-A 9.4090 131.77 0.0052 0.000 24 31 -0.12022 25 32 -0.10624 26 32 -0.18466 26 33 -0.14826 26 34 -0.18865 27 32 -0.11851 28 32 0.50142 28 33 -0.13270 29 32 0.18936 29 33 -0.11509 29 34 -0.10879 16 Singlet-A 9.4291 131.49 0.0281 0.000 25 32 0.21098 25 34 0.10024 26 32 -0.18608 26 34 -0.15663 27 32 0.33583 27 33 0.22139 27 34 0.14482 28 33 0.16295 28 34 0.13594 29 32 -0.13640 29 33 -0.14085 29 34 -0.26544 17 Singlet-A 9.4751 130.85 0.0306 0.000 24 31 0.38445 25 32 -0.29302 26 33 0.19835 27 32 0.12303 28 33 0.20200 28 34 0.25599 29 33 -0.22496 18 Singlet-A 9.5216 130.21 0.0350 0.000 24 31 0.10354 25 32 -0.15098 26 32 0.13017 26 34 -0.16234 27 33 0.28285 27 34 0.17977 28 32 0.12826 28 34 0.18023 29 32 -0.16760 29 33 0.44550 19 Singlet-A 9.5522 129.80 0.0276 0.000 25 32 0.16249 26 32 -0.11377 26 33 -0.23064 27 32 -0.15598 27 33 -0.24824 28 33 0.31574 28 34 0.31831 29 33 0.11482 29 34 0.26278 20 Singlet-A 9.5744 129.50 0.0050 0.000 25 34 -0.10222 26 32 0.12896 26 33 -0.18111 26 34 -0.12546 27 32 0.14776 27 33 0.25861 28 33 0.17526 28 34 -0.23767 29 33 -0.20149 29 34 0.41877 PT2453.100S Fri Sep 30 02:54:16 2022 -19.13186 -19.12462 -19.12356 -19.12347 -19.12172 -19.11162 -1.02795 -1.01573 -1.01224 -1.01046 -1.00133 -0.99144 -0.54780 -0.53415 -0.53118 -0.52898 -0.52582 -0.51913 -0.42815 -0.42135 -0.40382 -0.39734 -0.39301 -0.37734 -0.33179 -0.32446 -0.32359 -0.32169 -0.32074 -0.31284 0.00856 0.05011 0.05595 0.05884 0.08710 0.10643 0.11734 0.11983 0.12242 0.14501 0.15156 0.15631 0.16137 0.16856 0.17857 0.18337 0.18789 0.20164 0.21324 0.21479 0.23375 0.24522 0.25110 0.25187 0.25505 0.26540 0.27765 0.28531 0.28620 0.29068 0.33478 0.35963 0.38707 0.40200 0.42207 0.46756 0.49021 0.51588 0.52228 0.53624 0.54324 0.56457 0.58198 0.58612 0.61424 0.62915 0.64076 0.65140 0.91142 0.94185 0.95125 0.96911 0.99151 0.99841 1.01044 1.02639 1.04041 1.04990 1.05690 1.05981 1.06735 1.07540 1.08175 1.09314 1.10521 1.11438 1.22566 1.24503 1.26017 1.27111 1.27607 1.28433 1.30052 1.30940 1.33770 1.34993 1.37659 1.39923 1.40247 1.43518 1.43901 1.44488 1.49484 1.53796 1.58093 1.60166 1.60685 1.61735 1.63142 1.66455 1.68386 1.71891 1.74678 1.77504 1.79852 1.82586 2.02589 2.02767 2.03017 2.03877 2.05754 2.23192 2.27932 2.29753 2.30532 2.32857 2.38665 2.42854 2.54823 2.57326 2.58821 2.59802 2.60684 2.68768 2.70876 2.71345 2.74073 2.75320 2.77760 2.81734 3.06412 3.07874 3.08806 3.10170 3.10821 3.11993 3.12888 3.13781 3.14537 3.15746 3.18341 3.20345 3.29356 3.29503 3.31788 3.32347 3.33756 3.35708 3.68853 3.69710 3.69922 3.72229 3.72327 3.75422 3.89107 3.89956 3.90816 3.92329 3.92712 3.93641 4.98554 5.00111 5.00674 5.01696 5.02391 5.04894 5.34169 5.37427 5.39691 5.40368 5.45691 5.46964 5.63715 5.64626 5.66345 5.67340 5.68716 5.73748 49.86660 49.87997 49.88942 49.90841 49.92923 49.95985 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.803958 0.415102 0.392333 0.404181 0.425234 0.320837 -0.701723 0.387643 -0.752368 0.325388 0.309973 0.424782 -0.737678 0.311976 -0.741751 0.348406 -0.742158 0.413783 -0.00000 -1.2324 -5.1625 -4.4243 6.9098 -36.7734 -40.7193 -41.0712 1.4673 -0.4012 0.1708 2.7479 -1.1980 -1.5499 1.4673 -0.4012 0.1708 -26.8527 -38.1617 6.6178 -7.1296 -3.4993 -45.3763 17.7329 -14.9480 -23.5424 -1.7450 -542.5902 -480.8871 -359.2313 -29.8049 0.3259 31.6732 7.8845 16.0950 0.6945 -137.1946 -143.7403 -125.7405 -0.3955 -10.1713 -3.4858 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS15 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-solo CONF21 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8779464 RMSD=1.678e-09 PG=C01 [X(H12O6)] 0 -0.6589559962 -1.6620245346 0.8168007354 0 -0.8541093896 -1.575799015 -0.1415336853 0 -0.9439502649 -0.8050553806 1.1962068093 0 1.6032028089 0.6585374829 0.585831773 0 -0.8039089215 -0.3215521328 -1.9598270142 0 2.3991485518 -1.2141030893 1.6531014221 0 -1.2122566425 0.9342343431 1.7823176733 0 -0.4071497666 1.273323739 1.3372433024 0 -0.2883603047 1.3768377862 -1.9130625543 0 0.2838359933 1.5815085584 -2.6626217865 0 -1.9495591456 1.3114073018 1.286718558 0 0.2792490439 1.4803949076 -1.1183761119 0 -1.1338408432 -1.2476613063 -1.9035504814 0 -0.5015051745 -1.7710903657 -2.4109065078 0 1.1476670779 1.52089639 0.4373956132 0 1.7817484022 2.2134523505 0.6593986104 0 2.0237579901 -1.0481175401 0.7795514026 0 1.0908778288 -1.3669258118 0.8329476078 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.659,-1.662,.8168;-.8541,-1.5758,-.1415;-.9439,-.8051,1.1962;1.6032,.6585,.5858;-.8039,-.3216,-1.9598;2.3991,-1.2141,1.6531;-1.2123,.9342,1.7823;-.4072,1.2733,1.3372;-.2884,1.3768,-1.9131;.2838,1.5815,-2.6626;-1.9496,1.3114,1.2867;.2792,1.4804,-1.1184;-1.1338,-1.2477,-1.9036;-.5015,-1.7711,-2.4109;1.1477,1.5209,.4374;1.7817,2.2135,.6594;2.0238,-1.0481,.7796;1.0909,-1.3669,.8329; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/C #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 6Agua-solo CONF21 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 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 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 378 A 342 A 342 480 378 30 30 294.4655963682 18 18 18 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) -0.0142689283 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.981797 0.000000 0.979575 1.546501 0.000000 3.248956 3.399956 3.000442 0.000000 3.086671 2.209490 3.195925 3.638013 0.000000 3.201880 3.732992 3.398880 2.297689 4.910140 0.000000 2.824699 3.182725 1.854897 3.071547 3.968299 4.204081 0.000000 2.991745 3.240996 2.151210 2.232510 3.683981 3.763292 0.980444 0.000000 4.101729 3.489477 3.854609 3.215344 1.775530 5.162674 3.834751 3.254123 0.000000 4.849304 4.197546 4.700394 3.625611 2.301901 5.560167 4.734421 4.070794 0.964955 0.000000 3.275328 3.402334 2.344964 3.679619 3.810397 5.042192 0.965139 1.543707 3.605893 4.545140 0.000000 3.807878 3.402799 3.475168 2.309248 2.264571 4.408558 3.307099 2.558142 0.982054 1.547559 3.283386 0.000000 2.792405 1.814009 3.136950 4.161974 0.984734 5.013274 4.283975 4.169675 2.757340 3.254259 4.170377 3.171059 0.000000 3.233385 2.304891 3.760352 4.394693 1.547928 5.023961 5.040543 4.829698 3.194171 3.452541 5.027035 3.585020 0.965006 0.000000 3.679514 3.732531 3.218806 0.986514 3.598603 3.244128 2.778890 1.813415 2.758184 3.218693 3.218392 1.782194 4.283716 4.655080 0.000000 4.582699 4.684833 4.102315 1.566860 4.469028 3.621707 3.444040 2.476811 3.406293 3.698502 3.889714 2.440361 5.200834 5.524183 0.964872 0.000000 2.752312 3.067404 3.006655 1.768351 4.003472 0.965173 3.925182 3.407260 4.298426 4.668064 4.648852 3.610930 4.148407 4.132634 2.735770 3.272743 0.000000 1.774616 2.185456 2.142004 2.103817 3.533074 1.551638 3.391323 3.077226 4.119601 4.643661 4.077209 3.545933 3.528742 3.636155 2.915339 3.650552 0.987297 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.2798,1.8638,.6163;.6525,1.6412,.4036;-.5729,1.132,1.1977;-1.2994,-.7482,-1.0249;2.1307,.0975,-.1565;-2.4252,1.1541,-1.652;-1.1418,-.4273,2.0258;-1.135,-.9445,1.1929;1.6983,-1.6216,-.2573;2.0926,-2.0284,-1.0385;-.4089,-.7802,2.5452;.7284,-1.6631,-.4057;2.3153,1.0557,-.024;2.5365,1.3927,-.9007;-1.0471,-1.553,-.5132;-1.5924,-2.2768,-.8444;-1.496,.8929,-1.6537;-1.0991,1.3402,-.8682; 1.5282406 1.3489997 1.1753443 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= 342 RedAO= T EigKep= 2.08D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 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= 378 378 378 378 378 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.882665646201 -458.894343557330 -0.011677911129 -458.894398729966 -0.000055172637 -458.894409662065 -0.000010932099 -458.894415770834 -0.000006108769 -458.894415810454 -0.000000039620 -458.894415822656 -0.000000012202 -458.894415822860 -0.000000000205 -458.894415823 8 4.572491635311e+02 -1.674183441143e+03 4.635806238290e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415284946 LenY= 1415141621 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. PT757.200S Fri Sep 30 02:55:51 2022 -19.13153 -19.12446 -19.12331 -19.12328 -19.12148 -19.11138 -1.02700 -1.01469 -1.01116 -1.00930 -1.00025 -0.99024 -0.54673 -0.53306 -0.52998 -0.52787 -0.52463 -0.51795 -0.42812 -0.42149 -0.40408 -0.39764 -0.39321 -0.37762 -0.33202 -0.32472 -0.32372 -0.32193 -0.32104 -0.31305 0.00748 0.04833 0.05431 0.05716 0.08545 0.10476 0.11639 0.11871 0.12167 0.14417 0.15053 0.15516 0.15963 0.16670 0.17660 0.18157 0.18500 0.19746 0.21005 0.21307 0.22873 0.23983 0.24602 0.24781 0.25261 0.26158 0.27574 0.28304 0.28321 0.28552 0.32551 0.34779 0.37019 0.37969 0.40135 0.45337 0.47126 0.49302 0.49989 0.51327 0.51623 0.52054 0.54084 0.54665 0.55740 0.57379 0.58647 0.60741 0.61336 0.62357 0.63337 0.65207 0.66973 0.68456 0.69153 0.69840 0.72713 0.75647 0.75962 0.77546 0.80038 0.82199 0.82497 0.84195 0.84720 0.86515 0.87539 0.87971 0.88474 0.89994 0.91500 0.92796 0.93416 0.94538 0.96228 0.96723 0.97054 0.99360 1.00231 1.01232 1.02389 1.03417 1.05072 1.05577 1.06983 1.08497 1.08533 1.09468 1.10133 1.11117 1.12028 1.13978 1.16873 1.17395 1.19820 1.20822 1.21324 1.23648 1.24189 1.26863 1.28191 1.30611 1.31551 1.33252 1.34571 1.37121 1.37845 1.38683 1.41372 1.44518 1.45511 1.49078 1.50259 1.53875 1.55788 1.56634 1.57677 1.58798 1.59438 1.61455 1.64267 1.65961 1.69063 1.71191 1.75373 1.80719 1.83870 1.88416 1.88581 1.99907 2.03220 2.10312 2.19449 2.20383 2.21717 2.23791 2.27923 2.34459 2.67887 2.70604 2.72558 2.73200 2.74180 2.76270 2.78110 2.79540 2.81982 2.87601 2.88991 2.95950 3.08759 3.11024 3.12843 3.13751 3.16001 3.16502 3.19249 3.23389 3.26014 3.27211 3.28358 3.29992 3.31959 3.33941 3.35588 3.37101 3.38566 3.39692 3.42270 3.44235 3.46434 3.47007 3.49334 3.50282 3.50393 3.52276 3.53756 3.55217 3.58072 3.62680 3.77659 3.79954 3.82288 3.83984 3.86753 3.94638 4.00427 4.01962 4.03372 4.04553 4.06930 4.11428 4.12729 4.15784 4.16299 4.18207 4.21383 4.23069 4.30715 4.31593 4.33272 4.35394 4.38993 4.42828 4.63849 4.64056 4.64447 4.65234 4.65395 4.75753 4.81614 4.83821 4.85913 4.87998 4.88258 4.90300 5.01496 5.02412 5.02586 5.03704 5.06593 5.13362 5.14596 5.15475 5.17086 5.19583 5.21803 5.24859 5.25889 5.28097 5.28991 5.29836 5.31356 5.32231 5.33826 5.35176 5.36239 5.38150 5.38821 5.40828 5.41591 5.43427 5.44124 5.45713 5.45878 5.56290 5.57354 5.58435 5.58858 5.59443 5.59744 5.61586 5.63864 5.66965 5.68873 5.70219 5.74145 5.74992 5.77893 5.78884 5.82508 5.85976 5.90189 5.92609 6.92231 6.93297 6.95654 6.97465 6.99236 7.00126 7.00590 7.02643 7.03594 7.06611 7.08543 7.14485 14.35608 14.36180 14.37282 14.37639 14.38277 14.38696 14.39201 14.39823 14.40013 14.40476 14.41161 14.43603 14.44487 14.45682 14.46297 14.47263 14.47931 14.49936 14.66542 14.66719 14.67799 14.68475 14.68678 14.70253 15.05601 15.06258 15.06732 15.06980 15.07429 15.08292 49.99814 50.00874 50.01234 50.01881 50.05707 50.06647 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.877068 0.452884 0.432043 0.448158 0.491609 0.292316 -0.739751 0.443208 -0.794159 0.300999 0.286496 0.479683 -0.777778 0.287650 -0.724911 0.300599 -0.797586 0.495609 -0.00000 -1.2091 -4.9684 -4.2402 6.6428 -36.4258 -40.2774 -40.5589 1.4464 -0.3044 0.2282 2.6616 -1.1901 -1.4715 1.4464 -0.3044 0.2282 -26.0845 -36.4998 6.3954 -6.7544 -3.3116 -43.5356 16.8150 -14.2947 -22.7893 -1.9260 -539.7415 -476.6586 -354.3738 -28.8602 1.0379 31.5074 8.8812 15.2193 0.3898 -135.9109 -141.7509 -125.7723 0.0351 -9.8025 -3.8523 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS15 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-solo CONF21 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8944158 RMSD=8.744e-09 Dipole=1.9550128,1.6221712,-0.6137382 Quadrupole=-0.4914241,-0.7239563,1.2153804,0.7803269,1.0869104,1.1280711 PG=C01 [X(H12O6)] 0 -0.6589559962 -1.6620245346 0.8168007354 0 -0.8541093896 -1.575799015 -0.1415336853 0 -0.9439502649 -0.8050553806 1.1962068093 0 1.6032028089 0.6585374829 0.585831773 0 -0.8039089215 -0.3215521328 -1.9598270142 0 2.3991485518 -1.2141030893 1.6531014221 0 -1.2122566425 0.9342343431 1.7823176733 0 -0.4071497666 1.273323739 1.3372433024 0 -0.2883603047 1.3768377862 -1.9130625543 0 0.2838359933 1.5815085584 -2.6626217865 0 -1.9495591456 1.3114073018 1.286718558 0 0.2792490439 1.4803949076 -1.1183761119 0 -1.1338408432 -1.2476613063 -1.9035504814 0 -0.5015051745 -1.7710903657 -2.4109065078 0 1.1476670779 1.52089639 0.4373956132 0 1.7817484022 2.2134523505 0.6593986104 0 2.0237579901 -1.0481175401 0.7795514026 0 1.0908778288 -1.3669258118 0.8329476078