Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-solo/ CONF21 gas EM64L-G16RevC.01 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 21 21 35 35 238 (5D, 7F) 6-311+G(d,p) 57 57 C1[X(H14O7)] C1[X(H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 111.99579999999999 0 1 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.2967,.4505,-1.4584;1.6517,.9128,-.6873;1.4719,-.4861,-1.2975;.6117,2.225,1.0699;.1957,-.7651,1.6441;-.5274,-.4031,1.1047;-1.3093,.3826,-.5533;-.4493,.4522,-1.0202;.7894,-.003,1.734;-1.6974,-.4548,-.8683;1.4715,1.7586,1.1851;2.0177,2.3173,1.739;-1.6847,-2.2841,-1.2587;-.743,-2.4486,-1.0776;-2.162,-2.8098,-.6152;.9962,-2.2889,-.3688;1.5656,-3.0246,-.1411;.7833,-1.8105,.4726;-1.0016,2.7475,.7274;-1.3666,1.9371,.3212;-1.0495,3.4127,.0387; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071354/Gau-22900.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071354/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF21/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 7H2O-solo/ CONF21 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 4 4 5 5 5 6 7 7 7 9 10 11 13 13 14 16 16 19 19 2 3 8 11 19 6 9 18 7 8 10 20 11 13 12 14 15 16 17 18 20 21 0.9666 0.9663 1.8001 0.985 1.73 0.972 0.9702 1.6764 1.9944 0.9811 0.9752 1.7845 1.9672 1.8706 0.9577 0.973 0.9582 1.8849 0.9578 0.991 0.9772 0.9587 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 2 2 3 6 6 9 5 6 6 6 8 8 10 5 7 4 4 9 10 10 14 13 14 14 17 4 4 20 7 1 1 1 5 5 5 6 7 7 7 7 7 7 9 10 11 11 11 13 13 13 14 16 16 16 19 19 19 20 3 8 8 9 18 18 7 8 10 20 10 20 20 11 13 9 12 12 14 15 15 16 17 18 18 20 21 21 19 105.3168 99.2963 97.8315 102.3643 96.0394 109.8838 154.1145 94.584 94.9498 87.042 104.832 101.5129 153.3179 152.836 154.749 98.8564 106.8033 123.9744 97.6446 113.1439 105.3322 161.5749 124.9486 99.3188 107.2595 100.3829 113.4779 104.9639 156.0745 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A30 A31 A32 A33 A34 A35 11 1 5 11 1 5 4 8 18 4 8 18 19 7 16 19 7 16 1 4 1 1 4 1 -1 -1 -1 -2 -2 -2 171.1279 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 171.0252 169.6693 172.491 192.0641 189.784 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 2 2 2 3 3 3 6 6 9 9 9 9 12 12 9 18 6 18 5 5 5 6 8 20 6 8 10 5 5 7 7 10 15 13 13 4 21 1 1 1 1 1 1 5 5 5 5 11 11 11 11 5 5 5 5 6 6 6 7 7 7 7 7 7 9 9 10 10 13 13 14 14 19 19 7 7 7 7 7 7 16 16 16 16 19 19 19 19 6 6 9 9 7 7 7 10 10 10 20 20 20 11 11 13 13 14 14 16 16 20 20 6 10 20 6 10 20 14 17 14 17 20 21 20 21 7 7 11 11 8 10 20 13 13 13 19 19 19 4 12 14 15 16 16 17 18 7 7 -52.016 -145.6682 34.0991 53.9833 -39.6689 140.0984 -30.0048 -161.8109 -133.5223 94.6716 -39.8027 -149.5127 -169.4626 80.8275 64.2744 -47.6465 -19.3104 81.8656 -5.0353 100.3146 -106.3592 -46.5079 49.5722 -139.7745 73.0421 -21.0377 168.182 46.5869 163.8321 -6.0357 104.2992 26.1145 -90.501 142.6545 23.8714 -25.2768 92.6417 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 245 A 238 A 364 245 394.9904942627 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 3.27D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 32 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00040 0.00062 0.00188 0.00391 0.00524 0.00633 0.01036 0.01131 0.01298 0.01587 0.01853 0.01949 0.02413 0.02939 0.03011 0.03365 0.03913 0.04132 0.04607 0.05049 0.05506 0.05809 0.06077 0.06206 0.06457 0.06914 0.07118 0.07862 0.08834 0.09157 0.09963 0.10252 0.11128 0.11430 0.13181 0.14876 0.15986 0.16787 0.18357 0.18982 0.21173 0.38631 0.46783 0.47730 0.48547 0.49979 0.50519 0.51738 0.52685 0.52952 0.54478 0.55546 0.55820 0.56004 0.56152 0.66898 0.85500 -4.91478200e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 1.83611 1.83422 3.38064 1.86458 3.31613 1.84567 1.83778 3.21111 3.67433 1.86225 1.84109 3.35471 3.72478 3.60637 1.81682 1.84593 1.81574 3.53928 1.81696 1.87865 1.85418 1.81658 1.84277 1.74602 1.74345 1.79123 1.69970 1.94831 2.70210 1.64276 1.74057 1.56512 1.82692 1.78071 2.63334 2.64540 2.57273 1.75086 1.86699 2.20844 1.77486 2.28419 1.85923 2.81905 2.18208 1.77836 1.87530 1.79707 2.16003 1.85446 2.71143 2.94130 2.95793 2.90978 2.93667 3.37308 3.33319 -0.91311 -2.62522 0.63170 0.94659 -0.76551 2.49140 -0.48607 -2.82945 -2.30359 1.63621 -0.79143 -2.83342 -3.11679 1.12440 1.13870 -0.85450 -0.43850 1.36496 -0.05807 1.78617 -1.83891 -0.96641 0.72498 -2.83757 0.99948 -0.64369 2.91399 0.95192 3.05106 0.17600 2.34511 0.03941 -2.39235 2.85586 0.73616 -0.12887 2.16423 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00003 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00002 -0.00002 0.00001 -0.00002 -0.00003 -0.00001 -0.00001 -0.00000 0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00018 -0.00002 0.00023 0.00001 -0.00001 -0.00010 0.00014 -0.00003 0.00001 0.00030 -0.00015 -0.00026 0.00000 -0.00002 -0.00000 0.00024 0.00000 0.00003 -0.00002 0.00001 -0.00002 -0.00004 0.00020 0.00001 -0.00008 -0.00014 -0.00004 0.00005 -0.00012 0.00005 0.00002 -0.00008 0.00008 0.00042 -0.00016 0.00023 0.00002 -0.00001 0.00014 0.00082 0.00002 0.00006 0.00033 -0.00010 -0.00003 -0.00001 -0.00009 -0.00005 0.00022 -0.00023 -0.00010 0.00009 -0.00036 0.00006 -0.00006 -0.00015 -0.00002 -0.00009 -0.00015 -0.00002 -0.00009 0.00036 0.00006 0.00039 0.00009 0.00012 0.00031 0.00002 0.00021 -0.00091 -0.00075 0.00021 0.00008 0.00082 0.00083 0.00089 -0.00013 -0.00011 -0.00007 0.00001 -0.00005 -0.00010 -0.00003 0.00021 0.00008 0.00097 0.00057 -0.00055 -0.00067 -0.00075 0.00007 -0.00008 -0.00002 -0.00002 0.00006 0.00000 -0.00016 -0.00001 -0.00002 -0.00007 0.00003 -0.00002 -0.00000 -0.00010 -0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00010 -0.00001 -0.00003 -0.00001 -0.00001 0.00003 0.00012 -0.00006 0.00001 0.00007 0.00006 -0.00005 0.00004 -0.00006 -0.00002 -0.00000 0.00013 -0.00010 -0.00001 0.00007 0.00000 -0.00001 0.00000 -0.00003 -0.00010 -0.00004 -0.00001 0.00001 0.00007 0.00003 -0.00002 -0.00006 -0.00003 -0.00005 0.00012 0.00002 -0.00013 -0.00006 0.00019 0.00010 -0.00017 -0.00009 -0.00023 -0.00014 -0.00006 -0.00020 0.00005 -0.00005 0.00003 -0.00007 -0.00010 -0.00005 -0.00005 -0.00000 -0.00012 -0.00021 0.00007 0.00017 0.00014 0.00014 0.00001 0.00009 0.00011 0.00032 0.00002 -0.00002 -0.00021 -0.00011 -0.00012 -0.00012 -0.00030 0.00018 0.00035 0.00006 -0.00005 0.00013 0.00003 -0.00001 -0.00002 0.00023 -0.00002 0.00007 -0.00001 -0.00003 -0.00017 0.00017 -0.00005 0.00000 0.00020 -0.00017 -0.00025 -0.00001 -0.00003 -0.00001 0.00034 -0.00001 -0.00001 -0.00003 -0.00000 0.00001 0.00008 0.00014 0.00001 -0.00001 -0.00008 -0.00009 0.00009 -0.00017 0.00002 0.00001 0.00005 -0.00002 0.00041 -0.00009 0.00023 0.00001 -0.00001 0.00011 0.00072 -0.00002 0.00004 0.00034 -0.00003 -0.00001 -0.00002 -0.00016 -0.00008 0.00018 -0.00012 -0.00008 -0.00004 -0.00041 0.00026 0.00005 -0.00032 -0.00011 -0.00032 -0.00029 -0.00008 -0.00029 0.00041 0.00001 0.00042 0.00002 0.00002 0.00026 -0.00003 0.00021 -0.00103 -0.00095 0.00028 0.00024 0.00096 0.00097 0.00091 -0.00004 0.00000 0.00026 0.00002 -0.00007 -0.00032 -0.00014 0.00009 -0.00003 0.00068 0.00075 -0.00021 -0.00061 -0.00080 0.00020 -0.00005 1.83610 1.83421 3.38087 1.86456 3.31620 1.84566 1.83775 3.21094 3.67450 1.86220 1.84110 3.35491 3.72461 3.60611 1.81681 1.84590 1.81573 3.53961 1.81695 1.87864 1.85415 1.81658 1.84278 1.74611 1.74359 1.79124 1.69969 1.94823 2.70201 1.64285 1.74039 1.56514 1.82693 1.78076 2.63332 2.64581 2.57264 1.75108 1.86701 2.20843 1.77498 2.28491 1.85920 2.81909 2.18243 1.77833 1.87529 1.79704 2.15987 1.85438 2.71160 2.94118 2.95785 2.90974 2.93626 3.37334 3.33323 -0.91343 -2.62533 0.63138 0.94630 -0.76559 2.49112 -0.48566 -2.82944 -2.30317 1.63623 -0.79141 -2.83316 -3.11682 1.12461 1.13766 -0.85545 -0.43822 1.36520 -0.05710 1.78714 -1.83800 -0.96645 0.72498 -2.83732 0.99950 -0.64376 2.91367 0.95178 3.05115 0.17597 2.34579 0.04015 -2.39255 2.85525 0.73536 -0.12867 2.16418 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000010 0.001006 0.000224 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.457352e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 4 4 5 5 5 6 7 7 7 9 10 11 13 13 14 16 16 19 19 2 3 8 11 19 6 9 18 7 8 10 20 11 13 12 14 15 16 17 18 20 21 0.9716 0.9706 1.789 0.9867 1.7548 0.9767 0.9725 1.6992 1.9444 0.9855 0.9743 1.7752 1.9711 1.9084 0.9614 0.9768 0.9608 1.8729 0.9615 0.9941 0.9812 0.9613 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 2 2 3 6 6 9 5 6 6 6 8 8 10 5 7 4 4 9 10 10 14 13 14 14 17 4 4 20 7 1 1 1 5 5 5 6 7 7 7 7 7 7 9 10 11 11 11 13 13 13 14 16 16 16 19 19 19 20 3 8 8 9 18 18 7 8 10 20 10 20 20 11 13 9 12 12 14 15 15 16 17 18 18 20 21 21 19 105.5829 100.0398 99.8921 102.6296 97.3857 111.6297 154.8187 94.1231 99.727 89.6745 104.6745 102.027 150.8792 151.5703 147.4068 100.3168 106.9709 126.5341 101.6922 130.8744 106.5259 161.5195 125.0242 101.8924 107.4469 102.9644 123.7606 106.2528 155.3533 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A30 A31 A32 A33 A34 11 1 5 11 1 4 8 18 4 8 19 7 16 19 7 1 4 1 1 4 -1 -1 -1 -2 -2 168.524 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 169.4772 166.7182 168.2588 193.2632 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 2 2 2 3 3 3 6 6 9 9 9 9 12 12 9 18 6 18 5 5 5 6 8 20 6 8 10 5 5 7 7 10 15 13 13 4 1 1 1 1 1 1 5 5 5 5 11 11 11 11 5 5 5 5 6 6 6 7 7 7 7 7 7 9 9 10 10 13 13 14 14 19 7 7 7 7 7 7 16 16 16 16 19 19 19 19 6 6 9 9 7 7 7 10 10 10 20 20 20 11 11 13 13 14 14 16 16 20 6 10 20 6 10 20 14 17 14 17 20 21 20 21 7 7 11 11 8 10 20 13 13 13 19 19 19 4 12 14 15 16 16 17 18 7 -52.3175 -150.4138 36.1937 54.2357 -43.8606 142.7469 -27.8497 -162.1157 -131.986 93.748 -45.3454 -162.3429 -178.5791 64.4235 65.2426 -48.9592 -25.1239 78.2063 -3.3269 102.3401 -105.3618 -55.371 41.5382 -162.5809 57.2659 -36.8805 166.9592 54.541 174.8127 10.0838 134.365 2.2579 -137.0713 163.6284 42.1789 -7.3837 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0194451260 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.2967,.4505,-1.4584;1.6517,.9128,-.6873;1.4719,-.4861,-1.2975;.6116,2.225,1.07;.1957,-.7651,1.6441;-.5274,-.4031,1.1047;-1.3093,.3826,-.5533;-.4493,.4522,-1.0202;.7894,-.003,1.734;-1.6974,-.4548,-.8683;1.4716,1.7586,1.1851;2.0177,2.3173,1.739;-1.6847,-2.2841,-1.2587;-.743,-2.4486,-1.0776;-2.162,-2.8098,-.6152;.9962,-2.2889,-.3688;1.5656,-3.0247,-.1411;.7833,-1.8105,.4726;-1.0016,2.7475,.7274;-1.3666,1.9371,.3212;-1.0495,3.4128,.0387; 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1.6522335 0.9065124 0.7861962 -19.14281 -19.14094 -19.13861 -19.13210 -19.12815 -19.12405 -19.12073 -1.04286 -1.03640 -1.02647 -1.02232 -1.01852 -1.01608 -1.00110 -0.56669 -0.56133 -0.55218 -0.54328 -0.53481 -0.53352 -0.52842 -0.44662 -0.42899 -0.42380 -0.40269 -0.40188 -0.39890 -0.37582 -0.34270 -0.34001 -0.33621 -0.33296 -0.32583 -0.31997 -0.31399 -0.00696 0.01703 0.03627 0.04732 0.07081 0.07300 0.09677 0.11089 0.11890 0.12291 0.13287 0.14390 0.15003 0.15271 0.16780 0.17446 0.18012 0.18947 0.19390 0.19824 0.21063 0.21481 0.21549 0.21957 0.22861 0.23505 0.23957 0.24874 0.25146 0.25887 0.26268 0.27269 0.27668 0.29763 0.31386 0.33846 0.36004 0.39437 0.40578 0.43191 0.47323 0.48391 0.49471 0.50030 0.51592 0.53102 0.53377 0.55012 0.55717 0.57858 0.58374 0.59057 0.61163 0.61871 0.63713 0.65510 0.90242 0.92572 0.92807 0.94183 0.95600 0.96018 0.98064 0.98529 1.00278 1.01363 1.02333 1.03386 1.03732 1.04838 1.05160 1.05749 1.07028 1.08608 1.09356 1.11521 1.16804 1.20240 1.22829 1.24158 1.24789 1.25448 1.26678 1.29090 1.30675 1.33621 1.34983 1.36960 1.37867 1.39605 1.40772 1.41825 1.44792 1.47640 1.48785 1.52290 1.52678 1.53943 1.55338 1.57616 1.61181 1.63496 1.64453 1.67577 1.69507 1.71483 1.72383 1.73709 1.75196 1.77573 1.83656 1.84945 2.00508 2.01489 2.03156 2.04379 2.09960 2.15971 2.17978 2.22993 2.24340 2.27537 2.29577 2.34191 2.37932 2.40854 2.46595 2.48926 2.50444 2.55958 2.61458 2.62818 2.65063 2.67409 2.69948 2.72713 2.73907 2.75916 2.81385 2.83597 3.05804 3.06449 3.08559 3.09909 3.11034 3.11772 3.12671 3.14923 3.15446 3.15893 3.17581 3.18591 3.19869 3.21220 3.29985 3.30262 3.31047 3.32318 3.33088 3.36188 3.37782 3.65130 3.67778 3.69538 3.71417 3.72125 3.76482 3.79032 3.88328 3.88841 3.89679 3.91211 3.92618 3.93748 3.97246 4.97617 4.98431 4.99296 5.00429 5.01715 5.05024 5.08009 5.34871 5.37027 5.38218 5.41210 5.43405 5.45685 5.49330 5.61977 5.63458 5.64891 5.65843 5.68072 5.69482 5.71147 49.85798 49.87117 49.89356 49.90671 49.91504 49.91851 49.98118 1-A. -0.6315 -2.0388 -1.0768 2.3906 -35.1165 -42.3305 -55.7678 -1.6505 -8.1619 0.5895 9.2884 2.0744 -11.3628 -1.6505 -8.1619 0.5895 -17.6338 -19.6105 -4.7087 -1.8866 -26.0568 -6.9830 3.7897 8.7354 -3.8478 -18.2562 -903.6175 -449.3542 -364.9334 -5.8564 -99.2100 -23.9901 6.5774 -2.4064 -1.4392 -184.2433 -209.5436 -129.0120 14.7031 -30.8034 6.5395 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.256,.3581,-1.3973;1.6328,.8454,-.6459;1.4451,-.5777,-1.2224;.6854,2.2984,1.0066;.2246,-.6983,1.685;-.5121,-.3476,1.1482;-1.3266,.3778,-.4615;-.4787,.4076,-.9627;.818,.0686,1.7585;-1.7798,-.4194,-.7903;1.5233,1.7847,1.0931;2.157,2.3543,1.5384;-1.6366,-2.2475,-1.3193;-.7279,-2.4653,-1.0347;-2.1808,-3.0092,-1.1027;.9852,-2.3152,-.2926;1.5613,-3.055,-.0802;.7996,-1.8291,.5545;-.9807,2.7744,.7291;-1.3661,1.9836,.2944;-1.2385,3.529,.1923; 0.000000 0.971627 0.000000 0.970629 1.546890 0.000000 3.141501 2.395749 3.717201 0.000000 3.417654 3.130400 3.155457 3.106967 0.000000 3.178609 3.040185 3.082689 2.907838 0.976687 0.000000 2.746996 3.001817 3.028913 3.145136 2.858606 1.944371 0.000000 1.788956 2.179557 2.176946 2.967877 2.954318 2.242151 0.985460 0.000000 3.199193 2.654928 3.113945 2.356961 0.972510 1.521530 3.102180 3.033402 0.000000 3.192066 3.642386 3.257579 4.085680 3.197261 2.317300 0.974264 1.551374 3.671999 0.000000 2.882458 1.979475 3.308832 0.986691 2.863966 2.948297 3.538046 3.182845 1.971067 4.394983 0.000000 3.662609 2.706018 4.089642 1.565779 3.615825 3.817928 4.476748 4.122110 2.658128 5.349292 0.961419 0.000000 3.893894 4.550684 3.506339 5.609495 3.858683 3.310924 2.779239 2.918463 4.567527 1.908406 5.662395 6.613158 0.000000 3.469718 4.084732 2.884452 5.371891 3.380245 3.048942 2.961486 2.884583 4.075857 2.313388 5.259046 6.178324 0.976823 0.000000 4.820487 5.441555 4.367320 6.390227 4.347105 3.864598 3.551454 3.819864 5.162616 2.639165 6.443841 7.386397 0.960849 1.552859 0.000000 2.905157 3.245539 2.023512 4.802419 2.665287 2.861667 3.553174 3.163105 3.149229 3.389189 4.361029 5.150693 2.816427 1.872904 3.340848 0.000000 3.671144 3.941901 2.730382 5.532473 3.233745 3.624695 4.502226 4.114620 3.700106 4.314366 4.980066 5.677642 3.523358 2.549365 3.879562 0.961493 0.000000 2.966779 3.047696 2.267135 4.153837 1.699244 2.065921 3.228575 2.989798 2.247548 3.232517 3.724711 4.506838 3.101794 2.294225 3.608563 0.994137 1.576690 0.000000 3.919576 3.527378 4.574877 1.754820 3.798157 3.184613 2.698241 2.952292 3.408278 3.625960 2.717008 3.267539 5.463051 5.534344 6.184279 5.550869 6.410858 4.938861 0.000000 3.518427 3.342614 4.094343 2.194238 3.414222 2.625420 1.775237 2.202648 3.252907 2.668804 3.004314 3.754588 4.536446 4.686859 5.248241 4.934837 5.839366 4.392615 0.981188 0.000000 4.336311 4.018513 5.105653 2.424536 4.715800 4.058211 3.219452 3.413847 4.319316 4.104703 3.388410 3.836804 5.984208 6.139824 6.731473 6.271661 7.159773 5.744071 0.961292 1.553955 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.0288,-.685,1.7843;-.7832,-1.132,1.3657;.7622,-1.125,1.4337;-2.5639,-.3695,-.044;.0705,-.8159,-1.6294;.0184,.1004,-1.2954;-.0171,1.4715,.0827;.0096,.8253,.8263;-.7485,-1.2137,-1.2878;.8965,1.8019,.0099;-2.2234,-1.2936,.0174;-2.9869,-1.8769,-.0168;2.7606,1.3938,.0349;2.7496,.4171,.0222;3.472,1.6667,-.5505;2.1369,-1.3519,-.0337;2.6814,-2.1183,-.2351;1.4262,-1.3007,-.7269;-2.6964,1.3714,-.2202;-1.7627,1.6691,-.1731;-3.1889,1.9336,.3843; 1.6802199 0.9115181 0.7793138 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 3.46D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 -2.48441646e-01 -8.02134704e-01 -4.23626979e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 -0.002893339 0.001516047 -0.001626474 0.002376979 0.001870405 0.003283112 0.001467463 -0.004169808 0.000393127 -0.001787641 0.002311848 0.000775233 -0.000061207 -0.002122402 0.000337033 -0.002806504 0.001823611 -0.001301121 -0.000274574 0.000504501 0.003108334 0.001333242 0.000185604 -0.002004236 0.002084904 0.002862842 0.001012944 -0.001652037 -0.000708296 -0.001237873 -0.000201293 -0.005290901 -0.002747132 0.002517770 0.002081816 0.001875961 -0.001241452 0.003918488 -0.001995494 0.003662497 -0.001684242 0.000619772 -0.002259515 -0.003212727 0.001747990 -0.002102435 0.002674797 -0.004157037 0.002336967 -0.002946698 0.000426374 0.000828276 -0.000126568 0.002679894 0.002249173 -0.000531089 0.002616556 -0.002221190 -0.002216359 -0.001693644 -0.001356086 0.003259130 -0.002113318 0.005290901 0.002226860 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.322290883511 -535.322291302587 -0.000000419076 -535.322291302559 0.000000000028 -535.322291308148 -0.000000005589 -535.322291308457 -0.000000000309 -535.322291308476 -0.000000000019 -535.322291308 6 5.336063112632e+02 -2.057062554918e+03 5.927957555791e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT6106.100S Mon Apr 24 08:53:28 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.592244 0.322170 0.316705 0.400312 -0.579768 0.293583 -0.813731 0.353840 0.332163 0.430299 -0.741958 0.309077 -0.631856 0.372903 0.260457 -0.745167 0.302489 0.394683 -0.619027 0.373302 0.261769 -0.00000 -19.14280 -19.14019 -19.13439 -19.12758 -19.12007 -19.11830 -19.11614 -1.03775 -1.03164 -1.02152 -1.01588 -1.01169 -1.00708 -0.99510 -0.56528 -0.55864 -0.54880 -0.53977 -0.52767 -0.52505 -0.52314 -0.44415 -0.42366 -0.42077 -0.39874 -0.39542 -0.39175 -0.36799 -0.34055 -0.33801 -0.33044 -0.32980 -0.32058 -0.31220 -0.30877 -0.00315 0.01859 0.03767 0.04861 0.07232 0.07806 0.09849 0.11329 0.12078 0.12711 0.12963 0.14673 0.15109 0.15354 0.17244 0.17863 0.18448 0.18645 0.20239 0.20584 0.21313 0.21875 0.21987 0.22516 0.22683 0.24159 0.24235 0.24792 0.25686 0.26349 0.26846 0.27803 0.29843 0.30670 0.31095 0.31955 0.34648 0.38994 0.40949 0.43217 0.47164 0.49298 0.49917 0.50346 0.51958 0.53398 0.53507 0.54963 0.55984 0.57213 0.58814 0.59543 0.61453 0.62035 0.63566 0.65024 0.89988 0.93137 0.93464 0.94387 0.96095 0.97186 0.99027 0.99987 1.00640 1.01077 1.01747 1.02860 1.03958 1.05475 1.05753 1.06542 1.07116 1.08658 1.10147 1.12756 1.18491 1.19941 1.23195 1.24118 1.24929 1.26783 1.28522 1.30367 1.31611 1.33731 1.34582 1.36768 1.37708 1.39611 1.40405 1.43320 1.44870 1.47130 1.49735 1.52545 1.52914 1.54080 1.56223 1.58498 1.60648 1.62716 1.64267 1.66579 1.69559 1.71485 1.73307 1.75567 1.76142 1.79984 1.85151 1.86613 2.01002 2.01681 2.02679 2.03275 2.11907 2.17554 2.17851 2.24210 2.26010 2.28544 2.29934 2.34417 2.35737 2.40887 2.44027 2.46295 2.48520 2.49359 2.61029 2.63043 2.64331 2.66180 2.68977 2.72675 2.74913 2.76591 2.81494 2.84018 3.06135 3.07098 3.08457 3.10478 3.11765 3.12198 3.12398 3.15084 3.15399 3.15953 3.18303 3.18746 3.19490 3.21134 3.29273 3.30343 3.30930 3.32898 3.33096 3.35843 3.38452 3.66061 3.68272 3.69375 3.70847 3.71718 3.76241 3.79189 3.88832 3.89857 3.90305 3.91771 3.92260 3.93536 3.97256 4.96449 4.97176 4.98749 5.00158 5.02559 5.05659 5.08391 5.34965 5.36971 5.37817 5.41212 5.43681 5.45883 5.49256 5.61844 5.63241 5.64128 5.65131 5.66917 5.67957 5.70743 49.85438 49.86795 49.88976 49.90631 49.91918 49.92012 49.98411 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.592980 0.324079 0.310230 0.387358 -0.584144 0.300667 -0.777620 0.351291 0.322475 0.402464 -0.725279 0.313055 -0.640482 0.364388 0.274720 -0.727307 0.305438 0.385093 -0.650210 0.381812 0.274952 -0.00000 -9.01496714e-02 -6.13307292e-01 -2.65484113e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2291 -1.5589 -0.6748 1.7140 -28.9994 -39.0998 -57.7899 -1.0661 -8.0186 0.2360 12.9636 2.8632 -15.8269 -1.0661 -8.0186 0.2360 0.7372 -13.4309 -2.9538 -3.4597 -11.7603 -4.5025 1.8787 6.1759 -1.8245 -13.7836 -777.7047 -432.4364 -348.8646 19.8490 -104.2114 -24.4352 5.2397 -1.7015 -1.9059 -141.2232 -226.7676 -132.4969 6.7355 -32.2184 1.8299 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -535.3222913 3.912E-9 1.333E-5 0.9295783,11.0481517,-11.9777299,1.0333126,4.3252815,1.0823183 C01 [X(H14O7)] 0.4955717 -0.129456 0.4386394 0.000007393 -0.000017620 0.000028828 0.000003371 -0.000009224 -0.000014736 -0.000006420 0.000020670 -0.000002949 0.000005712 0.000001763 -0.000000858 0.000016921 0.000025901 -0.000012718 -0.000002889 -0.000018741 0.000012900 0.000034654 0.000015344 -0.000014615 -0.000030261 -0.000010251 0.000000379 -0.000013567 -0.000014224 -0.000012917 0.000008287 0.000004360 -0.000000361 -0.000002903 0.000007762 0.000009391 -0.000011780 -0.000007498 -0.000005889 -0.000005146 -0.000006349 0.000017805 -0.000023350 0.000001825 -0.000017103 0.000017600 0.000006185 -0.000005294 0.000002139 0.000003183 0.000031365 -0.000008112 0.000016341 -0.000002819 0.000008402 -0.000013216 -0.000014841 0.000002935 -0.000005037 0.000001254 -0.000006991 0.000011895 -0.000000660 0.000004005 -0.000013070 0.000003837 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.256,.3581,-1.3973;1.6328,.8454,-.6459;1.4451,-.5777,-1.2224;.6854,2.2984,1.0066;.2246,-.6983,1.685;-.5121,-.3476,1.1482;-1.3266,.3778,-.4615;-.4787,.4076,-.9627;.818,.0686,1.7585;-1.7798,-.4194,-.7903;1.5233,1.7847,1.0931;2.157,2.3543,1.5384;-1.6366,-2.2475,-1.3193;-.7279,-2.4653,-1.0347;-2.1808,-3.0092,-1.1027;.9852,-2.3152,-.2926;1.5613,-3.055,-.0802;.7996,-1.8291,.5545;-.9807,2.7744,.7291;-1.3661,1.9836,.2944;-1.2385,3.529,.1923; Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-solo/ CONF21 gas EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p)Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.256,.3581,-1.3973;1.6328,.8454,-.6459;1.4451,-.5777,-1.2224;.6854,2.2984,1.0066;.2246,-.6983,1.685;-.5121,-.3476,1.1482;-1.3266,.3778,-.4615;-.4787,.4076,-.9627;.818,.0686,1.7585;-1.7798,-.4194,-.7903;1.5233,1.7847,1.0931;2.157,2.3543,1.5384;-1.6366,-2.2475,-1.3193;-.7279,-2.4653,-1.0347;-2.1808,-3.0092,-1.1027;.9852,-2.3152,-.2926;1.5613,-3.055,-.0802;.7996,-1.8291,.5545;-.9807,2.7744,.7291;-1.3661,1.9836,.2944;-1.2385,3.529,.1923; Optimization 7H2O-solo/ CONF21 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/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 R20 R21 R22 1 1 1 4 4 5 5 5 6 7 7 7 9 10 11 13 13 14 16 16 19 19 2 3 8 11 19 6 9 18 7 8 10 20 11 13 12 14 15 16 17 18 20 21 0.9716 0.9706 1.789 0.9867 1.7548 0.9767 0.9725 1.6992 1.9444 0.9855 0.9743 1.7752 1.9711 1.9084 0.9614 0.9768 0.9608 1.8729 0.9615 0.9941 0.9812 0.9613 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 2 2 3 6 6 9 5 6 6 6 8 8 10 5 7 4 4 9 10 10 14 13 14 14 17 4 4 20 7 1 1 1 5 5 5 6 7 7 7 7 7 7 9 10 11 11 11 13 13 13 14 16 16 16 19 19 19 20 3 8 8 9 18 18 7 8 10 20 10 20 20 11 13 9 12 12 14 15 15 16 17 18 18 20 21 21 19 105.5829 100.0398 99.8921 102.6296 97.3857 111.6297 154.8187 94.1231 99.727 89.6745 104.6745 102.027 150.8792 151.5703 147.4068 100.3168 106.9709 126.5341 101.6922 130.8744 106.5259 161.5195 125.0242 101.8924 107.4469 102.9644 123.7606 106.2528 155.3533 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A30 A31 A32 A33 A34 A35 11 1 5 11 1 5 4 8 18 4 8 18 19 7 16 19 7 16 1 4 1 1 4 1 -1 -1 -1 -2 -2 -2 168.524 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 169.4772 166.7182 168.2588 193.2632 190.9775 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 2 2 2 3 3 3 6 6 9 9 9 9 12 12 9 18 6 18 5 5 5 6 8 20 6 8 10 5 5 7 7 10 15 13 13 4 21 1 1 1 1 1 1 5 5 5 5 11 11 11 11 5 5 5 5 6 6 6 7 7 7 7 7 7 9 9 10 10 13 13 14 14 19 19 7 7 7 7 7 7 16 16 16 16 19 19 19 19 6 6 9 9 7 7 7 10 10 10 20 20 20 11 11 13 13 14 14 16 16 20 20 6 10 20 6 10 20 14 17 14 17 20 21 20 21 7 7 11 11 8 10 20 13 13 13 19 19 19 4 12 14 15 16 16 17 18 7 7 -52.3175 -150.4138 36.1937 54.2357 -43.8606 142.7469 -27.8497 -162.1157 -131.986 93.748 -45.3454 -162.3429 -178.5791 64.4235 65.2426 -48.9592 -25.1239 78.2063 -3.3269 102.3401 -105.3618 -55.371 41.5382 -162.5809 57.2659 -36.8805 166.9592 54.541 174.8127 10.0838 134.365 2.2579 -137.0713 163.6284 42.1789 -7.3837 124.001 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00035 0.00047 0.00080 0.00101 0.00119 0.00140 0.00243 0.00302 0.00330 0.00398 0.00489 0.00571 0.00766 0.00881 0.01042 0.01156 0.01176 0.01260 0.01369 0.01495 0.01579 0.01610 0.01815 0.01871 0.02054 0.02160 0.02203 0.02305 0.02402 0.02534 0.02953 0.03270 0.04229 0.05644 0.05870 0.06424 0.06995 0.07582 0.07875 0.08554 0.09324 0.28608 0.34070 0.40701 0.41886 0.45013 0.45477 0.47952 0.48261 0.48414 0.49205 0.49664 0.50566 0.54210 0.54255 0.54262 0.54403 Angle between quadratic step and forces= 78.51 degrees. 1 2 3 0.00073339 0.00000162 0.00000000 0.00000249 0.00000066 0.00000066 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 1.83611 1.83422 3.38064 1.86458 3.31613 1.84567 1.83778 3.21111 3.67433 1.86225 1.84109 3.35471 3.72478 3.60637 1.81682 1.84593 1.81574 3.53928 1.81696 1.87865 1.85418 1.81658 1.84277 1.74602 1.74345 1.79123 1.69970 1.94831 2.70210 1.64276 1.74057 1.56512 1.82692 1.78071 2.63334 2.64540 2.57273 1.75086 1.86699 2.20844 1.77486 2.28419 1.85923 2.81905 2.18208 1.77836 1.87530 1.79707 2.16003 1.85446 2.71143 2.94130 2.95793 2.90978 2.93667 3.37308 3.33319 -0.91311 -2.62522 0.63170 0.94659 -0.76551 2.49140 -0.48607 -2.82945 -2.30359 1.63621 -0.79143 -2.83342 -3.11679 1.12440 1.13870 -0.85450 -0.43850 1.36496 -0.05807 1.78617 -1.83891 -0.96641 0.72498 -2.83757 0.99948 -0.64369 2.91399 0.95192 3.05106 0.17600 2.34511 0.03941 -2.39235 2.85586 0.73616 -0.12887 2.16423 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00003 -0.00001 -0.00000 -0.00001 -0.00000 -0.00002 -0.00002 -0.00002 0.00001 -0.00002 -0.00003 -0.00001 -0.00001 -0.00000 0.00002 -0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00003 0.00024 0.00002 -0.00053 -0.00011 0.00002 -0.00034 0.00228 -0.00009 -0.00005 -0.00049 -0.00223 0.00021 -0.00003 -0.00008 -0.00004 0.00080 -0.00004 -0.00005 0.00002 -0.00002 0.00006 0.00038 0.00001 -0.00003 0.00025 -0.00005 -0.00149 0.00005 -0.00078 -0.00020 0.00007 0.00092 -0.00054 0.00181 -0.00021 -0.00013 0.00000 -0.00051 0.00045 0.00211 -0.00003 -0.00024 0.00053 0.00000 0.00003 -0.00005 -0.00022 -0.00004 0.00011 0.00022 -0.00032 -0.00022 -0.00021 -0.00001 0.00007 -0.00080 0.00005 -0.00109 -0.00069 0.00017 -0.00097 0.00145 0.00070 0.00142 0.00068 -0.00027 -0.00016 0.00062 0.00074 -0.00328 -0.00330 0.00029 0.00054 0.00340 0.00338 0.00249 0.00022 0.00006 0.00255 0.00011 0.00009 -0.00230 -0.00081 -0.00125 -0.00110 0.00114 0.00289 -0.00000 -0.00189 -0.00230 0.00073 0.00042 -0.00007 -0.00003 0.00024 0.00002 -0.00053 -0.00011 0.00002 -0.00034 0.00228 -0.00009 -0.00005 -0.00049 -0.00223 0.00021 -0.00003 -0.00008 -0.00004 0.00080 -0.00004 -0.00005 0.00002 -0.00002 0.00006 0.00038 0.00001 -0.00003 0.00025 -0.00005 -0.00149 0.00005 -0.00078 -0.00020 0.00007 0.00092 -0.00054 0.00181 -0.00021 -0.00013 0.00000 -0.00051 0.00045 0.00211 -0.00004 -0.00024 0.00053 0.00000 0.00003 -0.00005 -0.00022 -0.00004 0.00011 0.00022 -0.00032 -0.00022 -0.00021 -0.00001 0.00007 -0.00080 0.00005 -0.00109 -0.00069 0.00017 -0.00097 0.00145 0.00071 0.00142 0.00068 -0.00027 -0.00016 0.00062 0.00074 -0.00328 -0.00330 0.00030 0.00054 0.00340 0.00338 0.00249 0.00022 0.00006 0.00255 0.00011 0.00009 -0.00230 -0.00080 -0.00125 -0.00111 0.00115 0.00289 -0.00000 -0.00189 -0.00230 0.00073 0.00042 1.83604 1.83419 3.38088 1.86460 3.31560 1.84556 1.83780 3.21077 3.67661 1.86216 1.84104 3.35422 3.72255 3.60658 1.81679 1.84585 1.81571 3.54007 1.81692 1.87860 1.85419 1.81656 1.84283 1.74640 1.74346 1.79119 1.69995 1.94826 2.70060 1.64280 1.73978 1.56492 1.82698 1.78162 2.63280 2.64721 2.57252 1.75073 1.86700 2.20793 1.77531 2.28629 1.85919 2.81881 2.18261 1.77836 1.87534 1.79701 2.15981 1.85442 2.71153 2.94151 2.95762 2.90956 2.93646 3.37307 3.33326 -0.91391 -2.62516 0.63061 0.94590 -0.76534 2.49043 -0.48462 -2.82875 -2.30217 1.63689 -0.79170 -2.83358 -3.11617 1.12514 1.13542 -0.85780 -0.43820 1.36550 -0.05467 1.78955 -1.83642 -0.96619 0.72503 -2.83502 0.99958 -0.64359 2.91169 0.95112 3.04980 0.17489 2.34626 0.04230 -2.39235 2.85396 0.73387 -0.12814 2.16464 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000010 0.002950 0.000734 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.037963e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 395.3575035760 21 21 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0193068092 0.000000 0.971627 0.000000 0.970629 1.546890 0.000000 3.141501 2.395749 3.717201 0.000000 3.417654 3.130400 3.155457 3.106967 0.000000 3.178609 3.040185 3.082689 2.907838 0.976687 0.000000 2.746996 3.001817 3.028913 3.145136 2.858606 1.944371 0.000000 1.788956 2.179557 2.176946 2.967877 2.954318 2.242151 0.985460 0.000000 3.199193 2.654928 3.113945 2.356961 0.972510 1.521530 3.102180 3.033402 0.000000 3.192066 3.642386 3.257579 4.085680 3.197261 2.317300 0.974264 1.551374 3.671999 0.000000 2.882458 1.979475 3.308832 0.986691 2.863966 2.948297 3.538046 3.182845 1.971067 4.394983 0.000000 3.662609 2.706018 4.089642 1.565779 3.615825 3.817928 4.476748 4.122110 2.658128 5.349292 0.961419 0.000000 3.893894 4.550684 3.506339 5.609495 3.858683 3.310924 2.779239 2.918463 4.567527 1.908406 5.662395 6.613158 0.000000 3.469718 4.084732 2.884452 5.371891 3.380245 3.048942 2.961486 2.884583 4.075857 2.313388 5.259046 6.178324 0.976823 0.000000 4.820487 5.441555 4.367320 6.390227 4.347105 3.864598 3.551454 3.819864 5.162616 2.639165 6.443841 7.386397 0.960849 1.552859 0.000000 2.905157 3.245539 2.023512 4.802419 2.665287 2.861667 3.553174 3.163105 3.149229 3.389189 4.361029 5.150693 2.816427 1.872904 3.340848 0.000000 3.671144 3.941901 2.730382 5.532473 3.233745 3.624695 4.502226 4.114620 3.700106 4.314366 4.980066 5.677642 3.523358 2.549365 3.879562 0.961493 0.000000 2.966779 3.047696 2.267135 4.153837 1.699244 2.065921 3.228575 2.989798 2.247548 3.232517 3.724711 4.506838 3.101794 2.294225 3.608563 0.994137 1.576690 0.000000 3.919576 3.527378 4.574877 1.754820 3.798157 3.184613 2.698241 2.952292 3.408278 3.625960 2.717008 3.267539 5.463051 5.534344 6.184279 5.550869 6.410858 4.938861 0.000000 3.518427 3.342614 4.094343 2.194238 3.414222 2.625420 1.775237 2.202648 3.252907 2.668804 3.004314 3.754588 4.536446 4.686859 5.248241 4.934837 5.839366 4.392615 0.981188 0.000000 4.336311 4.018513 5.105653 2.424536 4.715800 4.058211 3.219452 3.413847 4.319316 4.104703 3.388410 3.836804 5.984208 6.139824 6.731473 6.271661 7.159773 5.744071 0.961292 1.553955 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.0288,-.685,1.7843;-.7832,-1.132,1.3657;.7622,-1.125,1.4337;-2.5639,-.3695,-.044;.0705,-.8159,-1.6294;.0184,.1004,-1.2954;-.0171,1.4715,.0827;.0096,.8253,.8263;-.7485,-1.2137,-1.2878;.8965,1.8019,.0099;-2.2234,-1.2936,.0174;-2.9869,-1.8769,-.0168;2.7606,1.3938,.0349;2.7496,.4171,.0222;3.472,1.6667,-.5505;2.1369,-1.3519,-.0337;2.6814,-2.1183,-.2351;1.4262,-1.3007,-.7269;-2.6964,1.3714,-.2202;-1.7627,1.6691,-.1731;-3.1889,1.9336,.3843; 1.6802199 0.9115181 0.7793138 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 3.46D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.322291308467 -535.322291308 1 5.336063101768e+02 -2.057062563754e+03 5.927957655023e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6392 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068049. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.08D-14 1.52D-09 XBig12= 3.15D+01 1.35D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.08D-14 1.52D-09 XBig12= 1.92D+00 2.69D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.57D-02 1.39D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 5.02D-05 1.34D-03. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 6.35D-08 2.79D-05. 36 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 4.26D-11 5.52D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 2.47D-14 1.61D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 354 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 61.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 68.230 -0.113 61.532 -0.465 -0.555 54.004 76.450 0.385 73.216 -1.217 -0.293 65.101 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1703.400S Mon Apr 24 08:57:01 2023 -19.14280 -19.14019 -19.13439 -19.12758 -19.12008 -19.11830 -19.11614 -1.03775 -1.03164 -1.02152 -1.01588 -1.01169 -1.00708 -0.99510 -0.56528 -0.55864 -0.54880 -0.53977 -0.52767 -0.52505 -0.52314 -0.44415 -0.42366 -0.42077 -0.39874 -0.39542 -0.39175 -0.36799 -0.34055 -0.33801 -0.33044 -0.32980 -0.32058 -0.31220 -0.30877 -0.00315 0.01859 0.03767 0.04861 0.07232 0.07806 0.09849 0.11329 0.12078 0.12711 0.12963 0.14673 0.15109 0.15354 0.17244 0.17863 0.18448 0.18645 0.20239 0.20584 0.21313 0.21875 0.21987 0.22516 0.22683 0.24159 0.24235 0.24792 0.25686 0.26349 0.26846 0.27803 0.29843 0.30670 0.31095 0.31955 0.34648 0.38994 0.40949 0.43217 0.47164 0.49298 0.49917 0.50346 0.51958 0.53398 0.53507 0.54963 0.55984 0.57213 0.58814 0.59543 0.61453 0.62035 0.63566 0.65024 0.89988 0.93137 0.93464 0.94387 0.96095 0.97186 0.99027 0.99987 1.00640 1.01077 1.01747 1.02860 1.03958 1.05475 1.05753 1.06542 1.07116 1.08658 1.10147 1.12756 1.18491 1.19941 1.23195 1.24118 1.24929 1.26783 1.28522 1.30367 1.31611 1.33731 1.34582 1.36768 1.37708 1.39611 1.40405 1.43320 1.44870 1.47130 1.49735 1.52545 1.52914 1.54080 1.56223 1.58498 1.60648 1.62716 1.64267 1.66579 1.69559 1.71485 1.73307 1.75567 1.76142 1.79984 1.85151 1.86613 2.01002 2.01681 2.02679 2.03275 2.11907 2.17554 2.17851 2.24210 2.26010 2.28544 2.29934 2.34417 2.35737 2.40887 2.44027 2.46295 2.48520 2.49359 2.61029 2.63043 2.64331 2.66180 2.68977 2.72675 2.74913 2.76591 2.81494 2.84018 3.06135 3.07098 3.08457 3.10478 3.11765 3.12198 3.12398 3.15084 3.15399 3.15953 3.18303 3.18746 3.19490 3.21134 3.29273 3.30343 3.30930 3.32898 3.33096 3.35843 3.38452 3.66061 3.68272 3.69375 3.70847 3.71718 3.76241 3.79189 3.88832 3.89857 3.90305 3.91771 3.92260 3.93536 3.97256 4.96449 4.97176 4.98749 5.00158 5.02559 5.05659 5.08391 5.34965 5.36971 5.37817 5.41212 5.43681 5.45883 5.49256 5.61844 5.63241 5.64128 5.65131 5.66917 5.67957 5.70743 49.85438 49.86795 49.88976 49.90631 49.91918 49.92012 49.98411 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.592980 0.324079 0.310230 0.387358 -0.584144 0.300668 -0.777620 0.351291 0.322475 0.402464 -0.725279 0.313055 -0.640482 0.364388 0.274720 -0.727307 0.305438 0.385093 -0.650210 0.381812 0.274952 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 16 19 O O O O O O O 0.041329 0.038999 -0.023865 -0.024866 -0.001374 -0.036775 0.006553 -0.00000 -9.01497739e-02 -6.13307158e-01 -2.65484093e-01 6.82300206e+01 -1.13398347e-01 6.15322820e+01 -4.65489303e-01 -5.55461898e-01 5.40036594e+01 -1.6600 -0.0008 -0.0001 0.0007 3.4609 5.4831 51.2032 54.4430 72.9513 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 51.2027 54.4422 72.9507 90.1877 111.3938 144.0767 155.8225 162.9091 179.2538 185.8575 205.8584 215.5559 236.5285 246.4899 260.3518 277.8746 285.4592 304.9652 323.9387 408.9553 418.8158 459.3201 477.1301 484.3869 519.9161 579.6895 634.1018 660.0861 672.6678 716.1364 725.6816 762.6127 836.9898 894.5105 961.0883 1012.6136 1639.7456 1644.1772 1648.3351 1669.0440 1679.4378 1726.5786 1733.9607 3242.3991 3376.7242 3416.5586 3515.0391 3576.3289 3608.9165 3660.2636 3669.2779 3695.2271 3743.9116 3883.2537 3885.5990 3887.8722 3894.4209 4.7925 4.3942 5.7106 7.0271 7.0632 4.7210 5.1119 6.2626 2.4383 1.8893 5.2160 4.8477 5.4316 1.7039 2.0273 1.3770 5.9006 3.3047 1.1058 1.0427 1.0623 1.0478 1.0472 1.0566 1.0750 1.0510 1.0446 1.0466 1.0792 1.0645 1.0507 1.0682 1.0476 1.0584 1.0668 1.0410 1.0766 1.0746 1.0734 1.0692 1.0702 1.0690 1.0709 1.0668 1.0643 1.0643 1.0623 1.0605 1.0587 1.0605 1.0530 1.0674 1.0826 1.0666 1.0672 1.0680 1.0696 0.0074 0.0077 0.0179 0.0337 0.0516 0.0577 0.0731 0.0979 0.0462 0.0385 0.1302 0.1327 0.1790 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -535.3222913 1.246E-9 1.333E-5 0.1767559 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111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.256,.3581,-1.3973;1.6328,.8454,-.6459;1.4451,-.5777,-1.2224;.6854,2.2984,1.0066;.2246,-.6983,1.685;-.5121,-.3476,1.1482;-1.3266,.3778,-.4615;-.4787,.4076,-.9627;.818,.0686,1.7585;-1.7798,-.4194,-.7903;1.5233,1.7847,1.0931;2.157,2.3543,1.5384;-1.6366,-2.2475,-1.3193;-.7279,-2.4653,-1.0347;-2.1808,-3.0092,-1.1027;.9852,-2.3152,-.2926;1.5613,-3.055,-.0802;.7996,-1.8291,.5545;-.9807,2.7744,.7291;-1.3661,1.9836,.2944;-1.2385,3.529,.1923; Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=readoutput=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.256,.3581,-1.3973;1.6328,.8454,-.6459;1.4451,-.5777,-1.2224;.6854,2.2984,1.0066;.2246,-.6983,1.685;-.5121,-.3476,1.1482;-1.3266,.3778,-.4615;-.4787,.4076,-.9627;.818,.0686,1.7585;-1.7798,-.4194,-.7903;1.5233,1.7847,1.0931;2.157,2.3543,1.5384;-1.6366,-2.2475,-1.3193;-.7279,-2.4653,-1.0347;-2.1808,-3.0092,-1.1027;.9852,-2.3152,-.2926;1.5613,-3.055,-.0802;.7996,-1.8291,.5545;-.9807,2.7744,.7291;-1.3661,1.9836,.2944;-1.2385,3.529,.1923; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 7H2O-solo/ CONF21 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 395.3575035760 21 21 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0193068092 0.000000 0.971627 0.000000 0.970629 1.546890 0.000000 3.141501 2.395749 3.717201 0.000000 3.417654 3.130400 3.155457 3.106967 0.000000 3.178609 3.040185 3.082689 2.907838 0.976687 0.000000 2.746996 3.001817 3.028913 3.145136 2.858606 1.944371 0.000000 1.788956 2.179557 2.176946 2.967877 2.954318 2.242151 0.985460 0.000000 3.199193 2.654928 3.113945 2.356961 0.972510 1.521530 3.102180 3.033402 0.000000 3.192066 3.642386 3.257579 4.085680 3.197261 2.317300 0.974264 1.551374 3.671999 0.000000 2.882458 1.979475 3.308832 0.986691 2.863966 2.948297 3.538046 3.182845 1.971067 4.394983 0.000000 3.662609 2.706018 4.089642 1.565779 3.615825 3.817928 4.476748 4.122110 2.658128 5.349292 0.961419 0.000000 3.893894 4.550684 3.506339 5.609495 3.858683 3.310924 2.779239 2.918463 4.567527 1.908406 5.662395 6.613158 0.000000 3.469718 4.084732 2.884452 5.371891 3.380245 3.048942 2.961486 2.884583 4.075857 2.313388 5.259046 6.178324 0.976823 0.000000 4.820487 5.441555 4.367320 6.390227 4.347105 3.864598 3.551454 3.819864 5.162616 2.639165 6.443841 7.386397 0.960849 1.552859 0.000000 2.905157 3.245539 2.023512 4.802419 2.665287 2.861667 3.553174 3.163105 3.149229 3.389189 4.361029 5.150693 2.816427 1.872904 3.340848 0.000000 3.671144 3.941901 2.730382 5.532473 3.233745 3.624695 4.502226 4.114620 3.700106 4.314366 4.980066 5.677642 3.523358 2.549365 3.879562 0.961493 0.000000 2.966779 3.047696 2.267135 4.153837 1.699244 2.065921 3.228575 2.989798 2.247548 3.232517 3.724711 4.506838 3.101794 2.294225 3.608563 0.994137 1.576690 0.000000 3.919576 3.527378 4.574877 1.754820 3.798157 3.184613 2.698241 2.952292 3.408278 3.625960 2.717008 3.267539 5.463051 5.534344 6.184279 5.550869 6.410858 4.938861 0.000000 3.518427 3.342614 4.094343 2.194238 3.414222 2.625420 1.775237 2.202648 3.252907 2.668804 3.004314 3.754588 4.536446 4.686859 5.248241 4.934837 5.839366 4.392615 0.981188 0.000000 4.336311 4.018513 5.105653 2.424536 4.715800 4.058211 3.219452 3.413847 4.319316 4.104703 3.388410 3.836804 5.984208 6.139824 6.731473 6.271661 7.159773 5.744071 0.961292 1.553955 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.0288,-.685,1.7843;-.7832,-1.132,1.3657;.7622,-1.125,1.4337;-2.5639,-.3695,-.044;.0705,-.8159,-1.6294;.0184,.1004,-1.2954;-.0171,1.4715,.0827;.0096,.8253,.8263;-.7485,-1.2137,-1.2878;.8965,1.8019,.0099;-2.2234,-1.2936,.0174;-2.9869,-1.8769,-.0168;2.7606,1.3938,.0349;2.7496,.4171,.0222;3.472,1.6667,-.5505;2.1369,-1.3519,-.0337;2.6814,-2.1183,-.2351;1.4262,-1.3007,-.7269;-2.6964,1.3714,-.2202;-1.7627,1.6691,-.1731;-3.1889,1.9336,.3843; 1.6802199 0.9115181 0.7793138 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 3.46D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.322291308457 -535.322291308 1 5.336063117661e+02 -2.057062564600e+03 5.927957647587e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT25.200S Mon Apr 24 08:57:05 2023 -19.14280 -19.14019 -19.13439 -19.12758 -19.12007 -19.11830 -19.11614 -1.03775 -1.03164 -1.02152 -1.01588 -1.01169 -1.00708 -0.99510 -0.56528 -0.55864 -0.54880 -0.53977 -0.52767 -0.52505 -0.52314 -0.44415 -0.42366 -0.42077 -0.39874 -0.39542 -0.39175 -0.36799 -0.34055 -0.33801 -0.33044 -0.32980 -0.32058 -0.31220 -0.30877 -0.00315 0.01859 0.03767 0.04861 0.07232 0.07806 0.09849 0.11329 0.12078 0.12711 0.12963 0.14673 0.15109 0.15354 0.17244 0.17863 0.18448 0.18645 0.20239 0.20584 0.21313 0.21875 0.21987 0.22516 0.22683 0.24159 0.24235 0.24792 0.25686 0.26349 0.26846 0.27803 0.29843 0.30670 0.31095 0.31955 0.34648 0.38994 0.40949 0.43217 0.47164 0.49298 0.49917 0.50346 0.51958 0.53398 0.53507 0.54963 0.55984 0.57213 0.58814 0.59543 0.61453 0.62035 0.63566 0.65024 0.89988 0.93137 0.93464 0.94387 0.96095 0.97186 0.99027 0.99987 1.00640 1.01077 1.01747 1.02860 1.03958 1.05475 1.05753 1.06542 1.07116 1.08658 1.10147 1.12756 1.18491 1.19941 1.23195 1.24118 1.24929 1.26783 1.28522 1.30367 1.31611 1.33731 1.34582 1.36768 1.37708 1.39611 1.40405 1.43320 1.44870 1.47130 1.49735 1.52545 1.52914 1.54080 1.56223 1.58498 1.60648 1.62716 1.64267 1.66579 1.69559 1.71485 1.73307 1.75567 1.76142 1.79984 1.85151 1.86613 2.01002 2.01681 2.02679 2.03275 2.11907 2.17554 2.17851 2.24210 2.26010 2.28544 2.29934 2.34417 2.35737 2.40887 2.44027 2.46295 2.48520 2.49359 2.61029 2.63043 2.64331 2.66180 2.68977 2.72675 2.74913 2.76591 2.81494 2.84018 3.06135 3.07098 3.08457 3.10478 3.11765 3.12198 3.12398 3.15084 3.15399 3.15953 3.18303 3.18746 3.19490 3.21134 3.29273 3.30343 3.30930 3.32898 3.33096 3.35843 3.38452 3.66061 3.68272 3.69375 3.70847 3.71718 3.76241 3.79189 3.88832 3.89857 3.90305 3.91771 3.92260 3.93536 3.97256 4.96449 4.97176 4.98749 5.00158 5.02559 5.05659 5.08391 5.34965 5.36971 5.37817 5.41212 5.43681 5.45883 5.49256 5.61844 5.63241 5.64128 5.65131 5.66917 5.67957 5.70743 49.85438 49.86795 49.88976 49.90631 49.91918 49.92012 49.98411 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.592980 0.324079 0.310230 0.387358 -0.584144 0.300667 -0.777620 0.351291 0.322475 0.402464 -0.725279 0.313055 -0.640482 0.364388 0.274720 -0.727307 0.305439 0.385093 -0.650211 0.381812 0.274952 -0.00000 -0.2291 -1.5589 -0.6748 1.7140 -28.9994 -39.0998 -57.7899 -1.0661 -8.0186 0.2360 12.9636 2.8632 -15.8269 -1.0661 -8.0186 0.2360 0.7372 -13.4309 -2.9538 -3.4597 -11.7603 -4.5025 1.8787 6.1759 -1.8245 -13.7836 -777.7047 -432.4364 -348.8646 19.8490 -104.2115 -24.4352 5.2397 -1.7015 -1.9059 -141.2232 -226.7676 -132.4969 6.7355 -32.2184 1.8299 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTA LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF21 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3222913 RMSD=1.444e-09 Dipole=0.4955717,-0.1294561,0.4386396 Quadrupole=0.9295791,11.0481517,-11.9777308,1.0333127,4.3252815,1.082317 PG=C01 [X(H14O7)] 0 1.256014324 0.3580968306 -1.3972838496 0 1.6328424921 0.8454102233 -0.6458955861 0 1.4450985194 -0.5777269443 -1.2223504892 0 0.685368098 2.2984490882 1.0065517831 0 0.224568549 -0.6983193551 1.6849979821 0 -0.5121174563 -0.3475852237 1.1481589139 0 -1.326596569 0.377839858 -0.4614868354 0 -0.4786524708 0.4075993243 -0.9627220438 0 0.8180236282 0.0686086845 1.7585358101 0 -1.779820694 -0.4194411655 -0.7903055668 0 1.5232878023 1.784678828 1.09309651 0 2.1569997072 2.3542864973 1.5383854321 0 -1.6366146743 -2.2474781288 -1.3192550565 0 -0.727902833 -2.465294298 -1.0346811294 0 -2.1808025113 -3.0091898919 -1.1027229544 0 0.9851665003 -2.3151672699 -0.2926391397 0 1.5613149564 -3.0550395178 -0.0802465654 0 0.7996012415 -1.8291369816 0.5545025785 0 -0.9807461875 2.7743631719 0.7291291156 0 -1.3660602937 1.9836445608 0.2943573714 0 -1.2384574974 3.5289831999 0.1922709061 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.256,.3581,-1.3973;1.6328,.8454,-.6459;1.4451,-.5777,-1.2224;.6854,2.2984,1.0066;.2246,-.6983,1.685;-.5121,-.3476,1.1482;-1.3266,.3778,-.4615;-.4787,.4076,-.9627;.818,.0686,1.7585;-1.7798,-.4194,-.7903;1.5233,1.7847,1.0931;2.157,2.3543,1.5384;-1.6366,-2.2475,-1.3193;-.7279,-2.4653,-1.0347;-2.1808,-3.0092,-1.1027;.9852,-2.3152,-.2926;1.5613,-3.055,-.0802;.7996,-1.8291,.5545;-.9807,2.7744,.7291;-1.3661,1.9836,.2944;-1.2385,3.529,.1923; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 7H2O-solo/ CONF21 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 395.3575035760 21 21 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0193068092 0.000000 0.971627 0.000000 0.970629 1.546890 0.000000 3.141501 2.395749 3.717201 0.000000 3.417654 3.130400 3.155457 3.106967 0.000000 3.178609 3.040185 3.082689 2.907838 0.976687 0.000000 2.746996 3.001817 3.028913 3.145136 2.858606 1.944371 0.000000 1.788956 2.179557 2.176946 2.967877 2.954318 2.242151 0.985460 0.000000 3.199193 2.654928 3.113945 2.356961 0.972510 1.521530 3.102180 3.033402 0.000000 3.192066 3.642386 3.257579 4.085680 3.197261 2.317300 0.974264 1.551374 3.671999 0.000000 2.882458 1.979475 3.308832 0.986691 2.863966 2.948297 3.538046 3.182845 1.971067 4.394983 0.000000 3.662609 2.706018 4.089642 1.565779 3.615825 3.817928 4.476748 4.122110 2.658128 5.349292 0.961419 0.000000 3.893894 4.550684 3.506339 5.609495 3.858683 3.310924 2.779239 2.918463 4.567527 1.908406 5.662395 6.613158 0.000000 3.469718 4.084732 2.884452 5.371891 3.380245 3.048942 2.961486 2.884583 4.075857 2.313388 5.259046 6.178324 0.976823 0.000000 4.820487 5.441555 4.367320 6.390227 4.347105 3.864598 3.551454 3.819864 5.162616 2.639165 6.443841 7.386397 0.960849 1.552859 0.000000 2.905157 3.245539 2.023512 4.802419 2.665287 2.861667 3.553174 3.163105 3.149229 3.389189 4.361029 5.150693 2.816427 1.872904 3.340848 0.000000 3.671144 3.941901 2.730382 5.532473 3.233745 3.624695 4.502226 4.114620 3.700106 4.314366 4.980066 5.677642 3.523358 2.549365 3.879562 0.961493 0.000000 2.966779 3.047696 2.267135 4.153837 1.699244 2.065921 3.228575 2.989798 2.247548 3.232517 3.724711 4.506838 3.101794 2.294225 3.608563 0.994137 1.576690 0.000000 3.919576 3.527378 4.574877 1.754820 3.798157 3.184613 2.698241 2.952292 3.408278 3.625960 2.717008 3.267539 5.463051 5.534344 6.184279 5.550869 6.410858 4.938861 0.000000 3.518427 3.342614 4.094343 2.194238 3.414222 2.625420 1.775237 2.202648 3.252907 2.668804 3.004314 3.754588 4.536446 4.686859 5.248241 4.934837 5.839366 4.392615 0.981188 0.000000 4.336311 4.018513 5.105653 2.424536 4.715800 4.058211 3.219452 3.413847 4.319316 4.104703 3.388410 3.836804 5.984208 6.139824 6.731473 6.271661 7.159773 5.744071 0.961292 1.553955 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.0288,-.685,1.7843;-.7832,-1.132,1.3657;.7622,-1.125,1.4337;-2.5639,-.3695,-.044;.0705,-.8159,-1.6294;.0184,.1004,-1.2954;-.0171,1.4715,.0827;.0096,.8253,.8263;-.7485,-1.2137,-1.2878;.8965,1.8019,.0099;-2.2234,-1.2936,.0174;-2.9869,-1.8769,-.0168;2.7606,1.3938,.0349;2.7496,.4171,.0222;3.472,1.6667,-.5505;2.1369,-1.3519,-.0337;2.6814,-2.1183,-.2351;1.4262,-1.3007,-.7269;-2.6964,1.3714,-.2202;-1.7627,1.6691,-.1731;-3.1889,1.9336,.3843; 1.6802199 0.9115181 0.7793138 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 3.46D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.322291308457 -535.322291308 1 5.336063117661e+02 -2.057062564600e+03 5.927957647587e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.4675 166.03 0.0412 0.000 35 36 0.69764 -535.047865673 2 Singlet-A 7.5459 164.31 0.0332 0.000 34 36 0.69196 3 Singlet-A 7.7359 160.27 0.0705 0.000 33 36 0.64077 33 37 0.19770 4 Singlet-A 7.9049 156.84 0.0315 0.000 29 36 -0.13875 32 36 0.60906 32 37 -0.23718 5 Singlet-A 7.9879 155.22 0.0152 0.000 31 36 0.64164 33 37 0.11477 34 37 -0.12404 6 Singlet-A 8.0521 153.98 0.0169 0.000 29 37 0.11574 30 36 0.56323 30 37 0.20827 35 37 0.27800 7 Singlet-A 8.1536 152.06 0.1065 0.000 29 36 0.59035 29 37 -0.19616 30 36 0.11863 30 37 0.16075 32 36 0.11656 32 38 0.12158 35 37 -0.10686 8 Singlet-A 8.1957 151.28 0.0021 0.000 29 36 0.13631 30 36 -0.20622 34 37 0.19179 35 37 0.60944 9 Singlet-A 8.2631 150.05 0.0085 0.000 30 36 0.12486 31 36 0.15363 33 37 0.10283 34 37 0.64130 35 37 -0.12109 10 Singlet-A 8.4447 146.82 0.0137 0.000 31 36 -0.17445 33 36 -0.23730 33 37 0.56523 33 38 0.11476 33 39 0.11114 35 38 0.11254 11 Singlet-A 8.6193 143.84 0.0079 0.000 31 37 0.20751 32 37 -0.13814 33 37 -0.19854 33 39 0.11006 34 38 -0.19272 35 38 0.53428 12 Singlet-A 8.7081 142.38 0.0064 0.000 31 36 -0.10050 31 37 0.42961 32 37 -0.17279 33 38 0.12906 33 39 0.11867 34 38 -0.23081 35 38 -0.39161 13 Singlet-A 8.7211 142.17 0.0026 0.000 31 37 0.24577 32 36 0.28548 32 37 0.49584 32 38 -0.20500 32 39 0.11835 14 Singlet-A 8.7691 141.39 0.0038 0.000 31 37 0.33614 32 37 -0.11960 34 38 0.56120 15 Singlet-A 8.8249 140.49 0.0040 0.000 29 36 -0.10967 30 36 -0.22008 30 37 0.35653 31 37 -0.15995 33 38 0.34030 33 39 0.20073 34 38 0.24423 16 Singlet-A 8.8777 139.66 0.0049 0.000 29 36 0.24532 29 37 0.34428 30 37 -0.12839 31 37 -0.11845 32 37 -0.16286 32 38 -0.33903 32 39 0.20888 34 39 -0.12143 35 39 0.19301 17 Singlet-A 8.9418 138.66 0.0116 0.000 28 36 0.13612 29 37 0.29650 30 36 -0.18570 30 37 0.39032 33 37 0.14546 33 38 -0.25679 35 39 -0.21263 18 Singlet-A 9.0180 137.49 0.0030 0.000 28 36 0.49369 29 37 0.25316 30 37 -0.18395 32 37 0.15932 32 38 0.22586 33 38 0.13998 35 38 -0.10205 19 Singlet-A 9.0478 137.03 0.0038 0.000 28 36 0.24029 29 37 -0.17135 30 37 0.15712 32 37 -0.11132 33 38 -0.24017 35 39 0.52546 20 Singlet-A 9.0922 136.36 0.0044 0.000 28 36 0.36372 29 37 -0.27771 32 37 -0.18155 32 38 -0.30362 32 39 0.14286 35 39 -0.29738 PT1484S Mon Apr 24 09:00:11 2023 -19.14280 -19.14019 -19.13439 -19.12758 -19.12007 -19.11830 -19.11614 -1.03775 -1.03164 -1.02152 -1.01588 -1.01169 -1.00708 -0.99510 -0.56528 -0.55864 -0.54880 -0.53977 -0.52767 -0.52505 -0.52314 -0.44415 -0.42366 -0.42077 -0.39874 -0.39542 -0.39175 -0.36799 -0.34055 -0.33801 -0.33044 -0.32980 -0.32058 -0.31220 -0.30877 -0.00315 0.01859 0.03767 0.04861 0.07232 0.07806 0.09849 0.11329 0.12078 0.12711 0.12963 0.14673 0.15109 0.15354 0.17244 0.17863 0.18448 0.18645 0.20239 0.20584 0.21313 0.21875 0.21987 0.22516 0.22683 0.24159 0.24235 0.24792 0.25686 0.26349 0.26846 0.27803 0.29843 0.30670 0.31095 0.31955 0.34648 0.38994 0.40949 0.43217 0.47164 0.49298 0.49917 0.50346 0.51958 0.53398 0.53507 0.54963 0.55984 0.57213 0.58814 0.59543 0.61453 0.62035 0.63566 0.65024 0.89988 0.93137 0.93464 0.94387 0.96095 0.97186 0.99027 0.99987 1.00640 1.01077 1.01747 1.02860 1.03958 1.05475 1.05753 1.06542 1.07116 1.08658 1.10147 1.12756 1.18491 1.19941 1.23195 1.24118 1.24929 1.26783 1.28522 1.30367 1.31611 1.33731 1.34582 1.36768 1.37708 1.39611 1.40405 1.43320 1.44870 1.47130 1.49735 1.52545 1.52914 1.54080 1.56223 1.58498 1.60648 1.62716 1.64267 1.66579 1.69559 1.71485 1.73307 1.75567 1.76142 1.79984 1.85151 1.86613 2.01002 2.01681 2.02679 2.03275 2.11907 2.17554 2.17851 2.24210 2.26010 2.28544 2.29934 2.34417 2.35737 2.40887 2.44027 2.46295 2.48520 2.49359 2.61029 2.63043 2.64331 2.66180 2.68977 2.72675 2.74913 2.76591 2.81494 2.84018 3.06135 3.07098 3.08457 3.10478 3.11765 3.12198 3.12398 3.15084 3.15399 3.15953 3.18303 3.18746 3.19490 3.21134 3.29273 3.30343 3.30930 3.32898 3.33096 3.35843 3.38452 3.66061 3.68272 3.69375 3.70847 3.71718 3.76241 3.79189 3.88832 3.89857 3.90305 3.91771 3.92260 3.93536 3.97256 4.96449 4.97176 4.98749 5.00158 5.02559 5.05659 5.08391 5.34965 5.36971 5.37817 5.41212 5.43681 5.45883 5.49256 5.61844 5.63241 5.64128 5.65131 5.66917 5.67957 5.70743 49.85438 49.86795 49.88976 49.90631 49.91918 49.92012 49.98411 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.592980 0.324079 0.310230 0.387358 -0.584144 0.300667 -0.777620 0.351291 0.322475 0.402464 -0.725279 0.313055 -0.640482 0.364388 0.274720 -0.727307 0.305439 0.385093 -0.650211 0.381812 0.274952 -0.00000 -0.2291 -1.5589 -0.6748 1.7140 -28.9994 -39.0998 -57.7899 -1.0661 -8.0186 0.2360 12.9636 2.8632 -15.8269 -1.0661 -8.0186 0.2360 0.7372 -13.4309 -2.9538 -3.4597 -11.7603 -4.5025 1.8787 6.1759 -1.8245 -13.7836 -777.7047 -432.4364 -348.8646 19.8490 -104.2115 -24.4352 5.2397 -1.7015 -1.9059 -141.2232 -226.7676 -132.4969 6.7355 -32.2184 1.8299 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTA LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF21gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3222913 RMSD=1.444e-09 PG=C01 [X(H14O7)] 0 1.256014324 0.3580968306 -1.3972838496 0 1.6328424921 0.8454102233 -0.6458955861 0 1.4450985194 -0.5777269443 -1.2223504892 0 0.685368098 2.2984490882 1.0065517831 0 0.224568549 -0.6983193551 1.6849979821 0 -0.5121174563 -0.3475852237 1.1481589139 0 -1.326596569 0.377839858 -0.4614868354 0 -0.4786524708 0.4075993243 -0.9627220438 0 0.8180236282 0.0686086845 1.7585358101 0 -1.779820694 -0.4194411655 -0.7903055668 0 1.5232878023 1.784678828 1.09309651 0 2.1569997072 2.3542864973 1.5383854321 0 -1.6366146743 -2.2474781288 -1.3192550565 0 -0.727902833 -2.465294298 -1.0346811294 0 -2.1808025113 -3.0091898919 -1.1027229544 0 0.9851665003 -2.3151672699 -0.2926391397 0 1.5613149564 -3.0550395178 -0.0802465654 0 0.7996012415 -1.8291369816 0.5545025785 0 -0.9807461875 2.7743631719 0.7291291156 0 -1.3660602937 1.9836445608 0.2943573714 0 -1.2384574974 3.5289831999 0.1922709061 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.256,.3581,-1.3973;1.6328,.8454,-.6459;1.4451,-.5777,-1.2224;.6854,2.2984,1.0066;.2246,-.6983,1.685;-.5121,-.3476,1.1482;-1.3266,.3778,-.4615;-.4787,.4076,-.9627;.818,.0686,1.7585;-1.7798,-.4194,-.7903;1.5233,1.7847,1.0931;2.157,2.3543,1.5384;-1.6366,-2.2475,-1.3193;-.7279,-2.4653,-1.0347;-2.1808,-3.0092,-1.1027;.9852,-2.3152,-.2926;1.5613,-3.055,-.0802;.7996,-1.8291,.5545;-.9807,2.7744,.7291;-1.3661,1.9836,.2944;-1.2385,3.529,.1923; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 7H2O-solo/ CONF21 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 441 A 399 A 399 560 441 35 35 395.3575035760 21 21 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0193068092 0.000000 0.971627 0.000000 0.970629 1.546890 0.000000 3.141501 2.395749 3.717201 0.000000 3.417654 3.130400 3.155457 3.106967 0.000000 3.178609 3.040185 3.082689 2.907838 0.976687 0.000000 2.746996 3.001817 3.028913 3.145136 2.858606 1.944371 0.000000 1.788956 2.179557 2.176946 2.967877 2.954318 2.242151 0.985460 0.000000 3.199193 2.654928 3.113945 2.356961 0.972510 1.521530 3.102180 3.033402 0.000000 3.192066 3.642386 3.257579 4.085680 3.197261 2.317300 0.974264 1.551374 3.671999 0.000000 2.882458 1.979475 3.308832 0.986691 2.863966 2.948297 3.538046 3.182845 1.971067 4.394983 0.000000 3.662609 2.706018 4.089642 1.565779 3.615825 3.817928 4.476748 4.122110 2.658128 5.349292 0.961419 0.000000 3.893894 4.550684 3.506339 5.609495 3.858683 3.310924 2.779239 2.918463 4.567527 1.908406 5.662395 6.613158 0.000000 3.469718 4.084732 2.884452 5.371891 3.380245 3.048942 2.961486 2.884583 4.075857 2.313388 5.259046 6.178324 0.976823 0.000000 4.820487 5.441555 4.367320 6.390227 4.347105 3.864598 3.551454 3.819864 5.162616 2.639165 6.443841 7.386397 0.960849 1.552859 0.000000 2.905157 3.245539 2.023512 4.802419 2.665287 2.861667 3.553174 3.163105 3.149229 3.389189 4.361029 5.150693 2.816427 1.872904 3.340848 0.000000 3.671144 3.941901 2.730382 5.532473 3.233745 3.624695 4.502226 4.114620 3.700106 4.314366 4.980066 5.677642 3.523358 2.549365 3.879562 0.961493 0.000000 2.966779 3.047696 2.267135 4.153837 1.699244 2.065921 3.228575 2.989798 2.247548 3.232517 3.724711 4.506838 3.101794 2.294225 3.608563 0.994137 1.576690 0.000000 3.919576 3.527378 4.574877 1.754820 3.798157 3.184613 2.698241 2.952292 3.408278 3.625960 2.717008 3.267539 5.463051 5.534344 6.184279 5.550869 6.410858 4.938861 0.000000 3.518427 3.342614 4.094343 2.194238 3.414222 2.625420 1.775237 2.202648 3.252907 2.668804 3.004314 3.754588 4.536446 4.686859 5.248241 4.934837 5.839366 4.392615 0.981188 0.000000 4.336311 4.018513 5.105653 2.424536 4.715800 4.058211 3.219452 3.413847 4.319316 4.104703 3.388410 3.836804 5.984208 6.139824 6.731473 6.271661 7.159773 5.744071 0.961292 1.553955 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.0288,-.685,1.7843;-.7832,-1.132,1.3657;.7622,-1.125,1.4337;-2.5639,-.3695,-.044;.0705,-.8159,-1.6294;.0184,.1004,-1.2954;-.0171,1.4715,.0827;.0096,.8253,.8263;-.7485,-1.2137,-1.2878;.8965,1.8019,.0099;-2.2234,-1.2936,.0174;-2.9869,-1.8769,-.0168;2.7606,1.3938,.0349;2.7496,.4171,.0222;3.472,1.6667,-.5505;2.1369,-1.3519,-.0337;2.6814,-2.1183,-.2351;1.4262,-1.3007,-.7269;-2.6964,1.3714,-.2202;-1.7627,1.6691,-.1731;-3.1889,1.9336,.3843; 1.6802199 0.9115181 0.7793138 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 399 RedAO= T EigKep= 2.23D-04 NBF= 399 NBsUse= 399 1.00D-06 EigRej= -1.00D+00 NBFU= 399 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 441 441 441 441 441 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.327983304074 -535.344212063221 -0.016228759147 -535.344327524288 -0.000115461067 -535.344397604477 -0.000070080190 -535.344412190558 -0.000014586081 -535.344412496558 -0.000000306000 -535.344412561458 -0.000000064900 -535.344412566379 -0.000000004921 -535.344412566431 -0.000000000052 -535.344412566458 -0.000000000027 -535.344412566 10 5.335447435651e+02 -2.057142091065e+03 5.929147381671e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324223832 LenY= 11324028910 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT581.300S Mon Apr 24 09:01:24 2023 -19.14107 -19.13792 -19.13388 -19.12679 -19.11892 -19.11717 -19.11581 -1.03521 -1.02873 -1.01936 -1.01353 -1.00935 -1.00469 -0.99291 -0.56274 -0.55549 -0.54658 -0.53739 -0.52577 -0.52271 -0.52093 -0.44332 -0.42267 -0.42020 -0.39841 -0.39502 -0.39187 -0.36801 -0.33964 -0.33650 -0.32982 -0.32959 -0.32019 -0.31193 -0.30864 -0.00341 0.01789 0.03678 0.04780 0.07186 0.07688 0.09809 0.11276 0.12077 0.12624 0.12909 0.14520 0.15040 0.15281 0.17096 0.17725 0.18328 0.18473 0.20064 0.20194 0.20929 0.21427 0.21588 0.22247 0.22411 0.23795 0.23958 0.24558 0.25554 0.26139 0.26797 0.27419 0.29258 0.30002 0.30601 0.31117 0.33604 0.37654 0.38678 0.42225 0.45227 0.46277 0.47495 0.47965 0.49316 0.49724 0.50665 0.51666 0.51871 0.53279 0.54457 0.54680 0.55884 0.56653 0.58454 0.59525 0.60560 0.61952 0.62626 0.65744 0.66863 0.67740 0.69771 0.71673 0.72018 0.73543 0.73885 0.75814 0.77137 0.79561 0.79905 0.80924 0.82571 0.82599 0.82959 0.84275 0.85510 0.86820 0.88522 0.89508 0.90622 0.91883 0.92652 0.93115 0.94189 0.94948 0.96847 0.97544 0.98117 0.99498 1.00487 1.01028 1.01762 1.02608 1.03821 1.04485 1.05575 1.06588 1.07031 1.09311 1.11342 1.11520 1.13418 1.14432 1.15237 1.16548 1.17700 1.19113 1.19600 1.19935 1.20733 1.21294 1.24130 1.24964 1.26136 1.27131 1.30326 1.30385 1.31872 1.32533 1.33108 1.34200 1.34929 1.37352 1.37893 1.39218 1.41816 1.44387 1.45204 1.50391 1.51371 1.52363 1.53406 1.54418 1.54910 1.55441 1.56999 1.58981 1.60047 1.62399 1.64684 1.70712 1.73180 1.76567 1.79662 1.82016 1.84529 1.87071 1.91232 1.92880 1.96494 1.97366 1.99835 2.03390 2.06917 2.08296 2.12265 2.17166 2.23411 2.28612 2.32562 2.65697 2.68506 2.69105 2.71689 2.72272 2.75864 2.76880 2.79327 2.82591 2.84815 2.91733 2.95330 2.96406 3.01983 3.08626 3.10472 3.13393 3.15747 3.18042 3.21355 3.23692 3.24268 3.25883 3.28019 3.29205 3.31278 3.32327 3.34149 3.34974 3.37272 3.40071 3.40951 3.41622 3.42562 3.43659 3.44363 3.45601 3.46591 3.47272 3.48465 3.49373 3.49816 3.51053 3.51613 3.52306 3.54468 3.56670 3.60054 3.64396 3.75813 3.76873 3.81839 3.83426 3.86009 3.91814 3.98491 4.00382 4.00618 4.02064 4.03941 4.09261 4.10068 4.13852 4.14541 4.16379 4.17915 4.19597 4.24706 4.27533 4.29221 4.32328 4.34015 4.36118 4.36918 4.40445 4.40653 4.42191 4.61843 4.62807 4.63043 4.64293 4.68453 4.70641 4.74433 4.80224 4.81868 4.83436 4.84893 4.88897 4.89608 4.92827 5.02504 5.04787 5.05868 5.06532 5.09043 5.10061 5.11071 5.12872 5.15435 5.17637 5.20167 5.20848 5.21690 5.21839 5.24336 5.26389 5.27373 5.28383 5.28914 5.30712 5.32043 5.32159 5.33399 5.34676 5.36340 5.38073 5.39710 5.40058 5.41958 5.42859 5.44250 5.46204 5.47380 5.48043 5.48719 5.49807 5.52314 5.55694 5.58293 5.59501 5.59631 5.60887 5.61532 5.62635 5.66853 5.67741 5.70816 5.74772 5.76015 5.76633 5.77424 5.78424 5.79004 5.83183 5.84307 5.88274 6.91554 6.92617 6.96800 6.98289 6.99632 6.99792 7.01266 7.03370 7.03838 7.06036 7.06672 7.07647 7.12059 7.15295 14.33812 14.34109 14.35306 14.35377 14.36023 14.38405 14.39077 14.39420 14.40080 14.40796 14.41080 14.42280 14.43046 14.44208 14.44689 14.46025 14.46668 14.47839 14.48780 14.50645 14.55379 14.65653 14.66203 14.66520 14.67288 14.69489 14.71037 14.71718 15.04004 15.05360 15.06425 15.07970 15.09362 15.09950 15.12542 49.98127 49.99724 50.00737 50.01749 50.03974 50.05726 50.08553 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.566063 0.283415 0.285864 0.415751 -0.609919 0.305807 -0.668632 0.350942 0.291131 0.332244 -0.650911 0.259725 -0.623063 0.382757 0.231822 -0.692921 0.259365 0.431266 -0.638273 0.388072 0.231620 -0.00000 -0.2505 -1.4370 -0.6118 1.5818 -29.3285 -39.0060 -56.8385 -0.9401 -7.4760 0.2863 12.3958 2.7183 -15.1141 -0.9401 -7.4760 0.2863 -0.3297 -12.7284 -2.5458 -2.9805 -11.0183 -4.2426 1.9008 5.9730 -1.9779 -13.1724 -782.7076 -432.3479 -341.4202 18.2938 -98.6194 -21.4764 5.5676 -1.8585 -1.1175 -141.2828 -225.4923 -131.8245 6.1497 -30.8372 1.6253 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTA LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF21 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3444126 RMSD=1.477e-09 Dipole=0.4602211,-0.103819,0.4058612 Quadrupole=0.8516869,10.4721925,-11.3238793,0.984489,4.1831061,1.1371741 PG=C01 [X(H14O7)] 0 1.256014324 0.3580968306 -1.3972838496 0 1.6328424921 0.8454102233 -0.6458955861 0 1.4450985194 -0.5777269443 -1.2223504892 0 0.685368098 2.2984490882 1.0065517831 0 0.224568549 -0.6983193551 1.6849979821 0 -0.5121174563 -0.3475852237 1.1481589139 0 -1.326596569 0.377839858 -0.4614868354 0 -0.4786524708 0.4075993243 -0.9627220438 0 0.8180236282 0.0686086845 1.7585358101 0 -1.779820694 -0.4194411655 -0.7903055668 0 1.5232878023 1.784678828 1.09309651 0 2.1569997072 2.3542864973 1.5383854321 0 -1.6366146743 -2.2474781288 -1.3192550565 0 -0.727902833 -2.465294298 -1.0346811294 0 -2.1808025113 -3.0091898919 -1.1027229544 0 0.9851665003 -2.3151672699 -0.2926391397 0 1.5613149564 -3.0550395178 -0.0802465654 0 0.7996012415 -1.8291369816 0.5545025785 0 -0.9807461875 2.7743631719 0.7291291156 0 -1.3660602937 1.9836445608 0.2943573714 0 -1.2384574974 3.5289831999 0.1922709061