Gaussian 16 GINC-BOHRIO LAMSABHI Optimization4H2O-solo/ CONF1 gas EM64L-G16RevC.01 20-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 12 12 20 20 136 (5D, 7F) 6-311+G(d,p) 30 30 C1[X(H8O4)] C1[X(H8O4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 63.9976 0 1 AuxInfo=1/0/N:1;5;7;11;2;3;4;6;8;9;10;12/rA:12nO0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;/rC:1.8991,.0533,.0472;1.2703,.8122,.0435;2.433,.1594,-.7417;.1593,-2.433,.7419;-1.8992,-.0532,.047;-1.2704,-.812,.0435;-.0533,1.8992,-.0473;-.1595,2.4332,.7415;-2.4331,-.1594,-.7419;-.8122,1.2704,-.0436;.0532,-1.899,-.047;.8121,-1.2703,-.0433; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5067499/Gau-113638.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5067499/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/4H2O/4H2O-solo/gas/CONF1/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 4H2O-solo/ CONF1 gas 1 2 3 4 5 6 7 8 9 10 11 12 16 1 1 1 16 1 16 1 1 1 16 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 0 1 1 1 0 1 0 1 1 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 2 4 5 5 5 6 7 7 11 2 3 12 7 11 6 9 10 11 8 10 12 0.9855 0.9585 1.7152 1.7151 0.9585 0.9855 0.9585 1.7151 1.7151 0.9585 0.9855 0.9855 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 6 6 9 2 2 8 4 4 6 1 1 1 5 5 5 7 7 7 11 11 11 3 12 12 9 10 10 8 10 10 6 12 12 105.4911 100.9329 113.2682 105.4912 100.9335 113.2693 113.2738 100.9371 105.4911 113.2749 105.4917 100.9369 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A13 A14 A15 A16 A17 A18 A19 A20 1 5 5 1 1 5 5 1 2 6 10 12 2 6 10 12 7 11 7 11 7 11 7 11 6 2 12 10 6 2 12 10 -1 -1 -1 -1 -2 -2 -2 -2 169.0641 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 169.0637 169.0641 169.0641 182.9734 182.9738 182.9703 182.9695 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 3 3 12 12 2 2 3 3 6 6 9 9 9 9 10 10 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 7 7 7 7 11 11 11 11 8 10 8 10 4 6 4 6 2 8 2 8 4 12 4 12 -129.5554 119.5005 114.5748 3.6308 -119.5098 -3.6305 129.5509 -114.5697 -3.6301 -119.508 -114.5703 129.5517 -129.5524 119.5027 114.5765 3.6316 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 140 A 136 A 208 140 143.8932982483 12 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= 136 RedAO= T EigKep= 5.20D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Berny optimization. local minimum Step number 11 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00224 0.00230 0.00386 0.00574 0.01175 0.01477 0.01702 0.02203 0.03331 0.03458 0.03836 0.04148 0.05432 0.05710 0.07146 0.07717 0.08426 0.08428 0.08460 0.09896 0.10049 0.16233 0.48315 0.48327 0.49414 0.50568 0.55806 0.55806 0.56026 0.57058 -4.91195912e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 1.86011 1.81650 3.32062 3.32043 1.81648 1.86011 1.81650 3.32062 3.32043 1.81648 1.86009 1.86009 1.85556 1.80576 2.12190 1.85557 1.80576 2.12190 2.12249 1.80656 1.85564 2.12249 1.85564 1.80656 2.90581 2.90580 2.90500 2.90500 3.16319 3.16325 3.16362 3.16362 -2.10185 2.14781 1.97410 -0.05942 -2.14893 0.05925 2.10195 -1.97306 0.05932 -2.14886 -1.97300 2.10201 -2.10185 2.14780 1.97411 -0.05942 0.00004 0.00002 -0.00002 -0.00002 0.00003 0.00004 0.00002 -0.00002 -0.00002 0.00003 0.00005 0.00005 -0.00000 0.00004 -0.00001 -0.00000 0.00004 -0.00001 -0.00001 0.00003 -0.00000 -0.00001 -0.00000 0.00003 -0.00004 -0.00004 -0.00003 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00017 0.00005 -0.00138 -0.00122 0.00006 0.00017 0.00005 -0.00138 -0.00122 0.00006 0.00018 0.00018 0.00018 0.00127 0.00030 0.00018 0.00128 0.00030 0.00024 0.00113 0.00023 0.00024 0.00023 0.00113 -0.00164 -0.00165 -0.00084 -0.00084 0.00035 0.00043 0.00003 0.00003 0.00049 -0.00057 -0.00025 -0.00130 0.00056 0.00138 -0.00070 0.00011 0.00147 0.00065 0.00019 -0.00063 0.00048 -0.00058 -0.00023 -0.00130 0.00001 -0.00003 -0.00007 -0.00009 -0.00002 0.00001 -0.00003 -0.00007 -0.00009 -0.00002 0.00002 0.00002 0.00006 0.00008 -0.00004 0.00003 0.00008 -0.00004 -0.00009 0.00001 -0.00003 -0.00008 -0.00002 0.00000 -0.00003 -0.00002 -0.00005 -0.00006 0.00032 0.00003 0.00003 0.00003 0.00005 0.00009 0.00009 0.00013 0.00019 0.00007 0.00007 -0.00004 -0.00024 -0.00012 -0.00032 -0.00020 0.00006 0.00013 0.00006 0.00013 0.00018 0.00002 -0.00145 -0.00131 0.00004 0.00017 0.00002 -0.00145 -0.00131 0.00004 0.00020 0.00020 0.00023 0.00136 0.00026 0.00021 0.00135 0.00026 0.00015 0.00114 0.00020 0.00016 0.00020 0.00113 -0.00167 -0.00166 -0.00089 -0.00090 0.00067 0.00046 0.00005 0.00005 0.00054 -0.00049 -0.00015 -0.00118 0.00075 0.00146 -0.00063 0.00008 0.00123 0.00052 -0.00013 -0.00083 0.00054 -0.00046 -0.00018 -0.00118 1.86029 1.81652 3.31917 3.31912 1.81651 1.86029 1.81652 3.31917 3.31912 1.81651 1.86029 1.86029 1.85580 1.80711 2.12216 1.85578 1.80711 2.12215 2.12264 1.80769 1.85584 2.12265 1.85584 1.80769 2.90414 2.90414 2.90410 2.90410 3.16386 3.16371 3.16368 3.16368 -2.10132 2.14733 1.97395 -0.06060 -2.14818 0.06070 2.10132 -1.97298 0.06054 -2.14834 -1.97313 2.10118 -2.10131 2.14735 1.97393 -0.06060 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000022 0.001372 0.000708 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.074564e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 2 4 5 5 5 6 7 7 11 2 3 12 7 11 6 9 10 11 8 10 12 0.9843 0.9612 1.7572 1.7571 0.9612 0.9843 0.9612 1.7572 1.7571 0.9612 0.9843 0.9843 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 2 2 3 6 6 9 2 2 8 4 4 6 1 1 1 5 5 5 7 7 7 11 11 11 3 12 12 9 10 10 8 10 10 6 12 12 106.316 103.4621 121.5756 106.3163 103.4622 121.5757 121.61 103.508 106.3206 121.6098 106.3205 103.508 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A13 A14 A15 A16 A17 A18 A19 1 5 5 1 1 5 5 2 6 10 12 2 6 10 7 11 7 11 7 11 7 6 2 12 10 6 2 12 -1 -1 -1 -1 -2 -2 -2 166.4905 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 166.4903 166.4441 166.4442 181.2375 181.2411 181.2622 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 3 3 12 12 2 2 3 3 6 6 9 9 9 9 10 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 7 7 7 7 11 11 11 8 10 8 10 4 6 4 6 2 8 2 8 4 12 4 -120.4273 123.0606 113.1076 -3.4045 -123.1246 3.3946 120.4328 -113.0479 3.3986 -123.1208 -113.0444 120.4362 -120.4273 123.0601 113.108 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0079386004 0 0 0 0 0 0 0 0 0 0 0 0 63.9976 AuxInfo=1/0/N:1;5;7;11;2;3;4;6;8;9;10;12/rA:12nO0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;/rC:1.8991,.0533,.0472;1.2703,.8122,.0435;2.433,.1594,-.7417;.1593,-2.433,.7419;-1.8992,-.0531,.047;-1.2704,-.812,.0435;-.0533,1.8992,-.0473;-.1595,2.4332,.7415;-2.4331,-.1594,-.7419;-.8122,1.2704,-.0436;.0532,-1.899,-.047;.8121,-1.2703,-.0433; 0.000000 0.985517 0.000000 0.958460 1.547405 0.000000 3.113047 3.500445 3.753808 0.000000 3.799801 3.285539 4.408560 3.222421 0.000000 3.285548 3.015549 3.908428 2.271447 0.985517 0.000000 2.688462 1.715134 3.112967 4.408559 2.688471 2.973254 0.000000 3.222405 2.271434 3.753827 4.876641 3.113017 3.500420 0.958461 0.000000 4.408576 3.908436 4.876513 3.753835 0.958460 1.547406 3.222341 3.753798 0.000000 2.973300 2.134086 3.500398 3.908446 1.715144 2.134047 0.985515 1.547404 2.271392 0.000000 2.688486 2.973259 3.222338 0.958459 2.688462 1.715135 3.799669 4.408538 3.112971 3.285440 0.000000 1.715158 2.134051 2.271392 1.547409 2.973296 2.134085 3.285440 3.908424 3.500405 3.015489 0.985516 0.000000 H8O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 63.9976 AuxInfo=1/0/N:1;5;7;11;2;3;4;6;8;9;10;12/rA:12nO0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;/rC:-1.8943,-.1463,-.0472;-1.3486,.6744,-.0435;-2.4364,-.0968,.7417;.0967,-2.4364,-.7419;1.8943,.1463,-.047;1.3486,-.6743,-.0435;-.1463,1.8942,.0473;-.0967,2.4364,-.7415;2.4363,.0967,.7419;.6744,1.3485,.0436;.1463,-1.8942,.047;-.6744,-1.3485,.0433; 3.7603550 3.7601389 1.9138361 -19.12830 -19.12830 -19.12829 -19.12829 -1.03526 -1.01924 -1.01923 -1.00364 -0.55360 -0.54131 -0.54131 -0.53476 -0.44078 -0.40577 -0.40577 -0.37090 -0.32967 -0.32599 -0.32599 -0.32343 0.00634 0.04455 0.04455 0.06592 0.11240 0.11874 0.13984 0.14158 0.14158 0.16038 0.17666 0.17666 0.18860 0.21968 0.21969 0.23781 0.25505 0.25506 0.26917 0.28929 0.33922 0.33924 0.35616 0.35985 0.47502 0.49009 0.49010 0.51224 0.55017 0.59700 0.59701 0.61443 0.89342 0.93465 0.93466 0.96863 0.97362 0.97363 1.03236 1.04012 1.07196 1.07197 1.08719 1.09278 1.17444 1.24390 1.25757 1.25757 1.29821 1.29822 1.33935 1.35845 1.38989 1.42504 1.42505 1.43675 1.53388 1.59556 1.61928 1.61931 1.75331 1.75615 1.75617 1.76958 2.00348 2.01499 2.01500 2.03890 2.27600 2.30160 2.30161 2.35474 2.56928 2.56932 2.57962 2.59691 2.70354 2.71620 2.71622 2.73183 3.06706 3.08483 3.08484 3.08587 3.11873 3.17218 3.17220 3.22535 3.29515 3.30766 3.30768 3.35327 3.62095 3.70082 3.70083 3.75426 3.87821 3.89502 3.89502 3.93757 4.97357 4.97358 4.97732 5.00678 5.38304 5.38850 5.38853 5.39013 5.64494 5.64494 5.65684 5.68272 49.85594 49.88608 49.88609 49.93891 1-A. 0.0001 -0.0001 0.0002 0.0002 -25.6036 -25.6007 -24.9054 0.0001 -0.0001 -0.0001 -0.2337 -0.2308 0.4645 0.0001 -0.0001 -0.0001 -0.0011 0.0040 0.0006 0.0004 -0.0020 20.7273 0.0016 -0.0031 -20.7264 2.2207 -298.0956 -298.0447 -29.4292 -2.6207 -0.0050 2.6207 -0.0116 -0.0040 -0.0101 -107.7177 -50.3731 -50.3731 -0.0048 -0.0017 0.0003 0 0 0 0 0 0 0 0 0 0 0 0 63.9976 AuxInfo=1/0/N:1;5;7;11;2;3;4;6;8;9;10;12/rA:12nO0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;/rC:1.9253,.0396,-.032;1.3262,.8198,.0051;2.5204,.191,-.7715;.191,-2.5204,.7715;-1.9254,-.0395,-.0321;-1.3263,-.8196,.0052;-.0396,1.9249,.0321;-.1911,2.5206,.7711;-2.5205,-.191,-.7716;-.8203,1.3265,-.0053;.0395,-1.9247,.0324;.8201,-1.3263,-.005; 0.000000 0.984329 0.000000 0.961249 1.557092 0.000000 3.194813 3.610106 3.893418 0.000000 3.851452 3.363431 4.512755 3.358494 0.000000 3.363434 3.118325 4.052447 2.404552 0.984329 0.000000 2.723774 1.757096 3.194633 4.512178 2.723738 3.031278 0.000000 3.358482 2.404554 3.893454 5.055460 3.194812 3.610092 0.961238 0.000000 4.512739 4.052425 5.055351 3.893443 0.961249 1.557096 3.358195 3.893427 0.000000 3.032259 2.205504 3.610599 4.052656 1.757197 2.204992 0.984318 1.557121 2.404299 0.000000 2.723738 3.031278 3.358196 0.961238 2.723773 1.757096 3.850347 4.512168 3.194610 3.363117 0.000000 1.757197 2.204991 2.404298 1.557120 3.032257 2.205504 3.363116 4.052644 3.610577 3.118989 0.984318 0.000000 H8O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 63.9976 AuxInfo=1/0/N:1;5;7;11;2;3;4;6;8;9;10;12/rA:12nO0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;/rC:1.9213,-.1311,.032;1.2858,-.8819,-.005;2.5085,-.3106,.7715;.3107,2.5085,-.7714;-1.9213,.1311,.0322;-1.2858,.8819,-.0051;-.1311,-1.9207,-.032;-.3108,-2.5086,-.771;-2.5085,.3108,.7717;-.8824,-1.2859,.0054;.1311,1.9207,-.0323;.8824,1.2859,.0051; 3.6408482 3.6390445 1.8528706 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= 140 140 140 140 140 MxSgAt= 12 MxSgA2= 12. 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= 136 RedAO= T EigKep= 8.69D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 140 140 140 140 140 MxSgAt= 12 MxSgA2= 12. 1 2.55459039e-05 -3.10706342e-05 6.87929587e-05 1 2 3 4 5 6 7 8 9 10 11 12 8 1 1 1 8 1 8 1 1 1 8 1 -0.000812196 -0.002175073 0.001030617 0.000053875 0.002184862 -0.000618875 0.003249156 0.000768595 -0.002300779 0.000768341 -0.003249108 0.002301606 0.000811786 0.002174410 0.001030780 -0.000053904 -0.002184691 -0.000618651 0.002174496 -0.000809226 -0.001029197 -0.000767950 0.003249086 0.002299869 -0.003249067 -0.000768984 -0.002301181 -0.002186252 0.000051937 0.000618140 -0.002173960 0.000810907 -0.001031114 0.002185674 -0.000052716 0.000618785 0.003249156 0.001765422 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -305.890459675288 -305.890463321416 -0.000003646128 -305.890463295251 0.000000026165 -305.890463406909 -0.000000111658 -305.890463407867 -0.000000000958 -305.890463407883 -0.000000000016 -305.890463407911 -0.000000000028 -305.890463408 7 3.049194388075e+02 -1.007522789812e+03 2.548218614609e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1608066752 LenY= 1608046711 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. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1424.200S Thu Apr 20 22:53:30 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 O H H H O H O H H H O H -0.671232 0.404606 0.266631 0.266640 -0.671233 0.404606 -0.671249 0.266638 0.266632 0.404607 -0.671251 0.404606 -0.00000 -19.12630 -19.12629 -19.12629 -19.12629 -1.02849 -1.01471 -1.01470 -1.00133 -0.55275 -0.53952 -0.53950 -0.52973 -0.43624 -0.40112 -0.40108 -0.36539 -0.32601 -0.32288 -0.32270 -0.32269 0.00893 0.04473 0.04474 0.06537 0.11586 0.11904 0.13917 0.13918 0.14547 0.15397 0.18090 0.18096 0.18935 0.22288 0.22293 0.23615 0.25145 0.25148 0.26657 0.28357 0.32218 0.32231 0.32879 0.35230 0.48399 0.49358 0.49361 0.50616 0.55962 0.58791 0.60186 0.60202 0.91047 0.93723 0.93729 0.96250 0.97829 0.97832 1.03576 1.04207 1.05957 1.05961 1.08246 1.08369 1.20828 1.24742 1.24749 1.28040 1.31230 1.31242 1.32973 1.36645 1.36968 1.41598 1.41925 1.41940 1.50986 1.58718 1.61312 1.61314 1.74602 1.75003 1.75014 1.79114 2.01370 2.01759 2.01767 2.02591 2.29044 2.29278 2.29305 2.32720 2.48893 2.49247 2.49280 2.50679 2.68090 2.69015 2.69021 2.70964 3.06787 3.09778 3.09789 3.10607 3.12884 3.17953 3.17958 3.22618 3.29799 3.30588 3.30597 3.33001 3.64713 3.69769 3.69774 3.74083 3.88066 3.88910 3.88911 3.91431 4.96604 4.96613 4.97723 4.98770 5.36346 5.37373 5.37388 5.40035 5.63617 5.63624 5.64531 5.67619 49.85043 49.87959 49.87963 49.92306 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 O H H H O H O H H H O H -0.672850 0.402035 0.270844 0.270881 -0.672848 0.402034 -0.672877 0.270880 0.270843 0.401967 -0.672878 0.401968 -0.00000 2.15744862e-05 2.04132213e-05 8.82808510e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0001 0.0001 0.0022 0.0022 -24.1112 -24.0973 -24.8764 0.0037 0.0000 -0.0001 0.2504 0.2643 -0.5148 0.0037 0.0000 -0.0001 0.0035 -0.0040 0.0036 -0.0015 0.0013 20.4031 -0.0012 0.0034 -20.3926 -4.9415 -295.5534 -295.2538 -30.0472 -10.7132 0.0071 10.7425 0.0103 0.0051 0.0091 -106.1217 -50.2822 -50.2726 0.0046 0.0016 -0.0015 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -305.8904634 6.093E-9 4.01E-5 0.1859441,0.1967686,-0.3827127,-0.0022248,-0.0000059,-0.000047 C01 [X(H8O4)] 0.0000206 -0.0000214 -0.0008828 -0.000057062 -0.000051245 -0.000010016 0.000010412 0.000091509 0.000029154 0.000018485 -0.000007171 -0.000010144 -0.000009163 -0.000018980 0.000019778 0.000056907 0.000051710 -0.000008836 -0.000010847 -0.000091331 0.000027274 0.000048155 -0.000045912 -0.000018002 0.000009258 0.000018788 0.000019696 -0.000017877 0.000006658 -0.000009900 -0.000086572 -0.000005521 -0.000010761 -0.000048233 0.000045899 -0.000017440 0.000086536 0.000005596 -0.000010803 63.9976 AuxInfo=1/0/N:1;5;7;11;2;3;4;6;8;9;10;12/rA:12nO0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;/rC:1.9253,.0396,-.032;1.3262,.8198,.0051;2.5204,.191,-.7715;.191,-2.5204,.7715;-1.9254,-.0395,-.0321;-1.3263,-.8196,.0052;-.0396,1.9249,.0321;-.1911,2.5206,.7711;-2.5205,-.191,-.7716;-.8203,1.3265,-.0053;.0395,-1.9247,.0324;.8201,-1.3263,-.005; Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 4H2O-solo/ CONF1 gas EM64L-G16RevC.01 30 C1[X(H8O4)] 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 63.9976 AuxInfo=1/0/N:1;5;7;11;2;3;4;6;8;9;10;12/rA:12nO0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;/rC:1.9253,.0396,-.032;1.3262,.8198,.0051;2.5204,.191,-.7715;.191,-2.5204,.7715;-1.9254,-.0395,-.0321;-1.3263,-.8196,.0052;-.0396,1.9249,.0321;-.1911,2.5206,.7711;-2.5205,-.191,-.7716;-.8203,1.3265,-.0053;.0395,-1.9247,.0324;.8201,-1.3263,-.005; Optimization 4H2O-solo/ CONF1 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 16 1 1 1 16 1 16 1 1 1 16 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 0 1 1 1 0 1 0 1 1 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/4H2O/4H2O-solo/gas/CONF1/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 2 4 5 5 5 6 7 7 11 2 3 12 7 11 6 9 10 11 8 10 12 0.9843 0.9612 1.7572 1.7571 0.9612 0.9843 0.9612 1.7572 1.7571 0.9612 0.9843 0.9843 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 6 6 9 2 2 8 4 4 6 1 1 1 5 5 5 7 7 7 11 11 11 3 12 12 9 10 10 8 10 10 6 12 12 106.316 103.4621 121.5756 106.3163 103.4622 121.5757 121.61 103.508 106.3206 121.6098 106.3205 103.508 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A13 A14 A15 A16 A17 A18 A19 A20 1 5 5 1 1 5 5 1 2 6 10 12 2 6 10 12 7 11 7 11 7 11 7 11 6 2 12 10 6 2 12 10 -1 -1 -1 -1 -2 -2 -2 -2 166.4905 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 166.4903 166.4441 166.4442 181.2375 181.2411 181.2622 181.2622 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 3 3 12 12 2 2 3 3 6 6 9 9 9 9 10 10 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 7 7 7 7 11 11 11 11 8 10 8 10 4 6 4 6 2 8 2 8 4 12 4 12 -120.4273 123.0606 113.1076 -3.4045 -123.1246 3.3946 120.4328 -113.0479 3.3986 -123.1208 -113.0444 120.4362 -120.4273 123.0601 113.108 -3.4045 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00076 0.00175 0.00176 0.00339 0.00512 0.00731 0.00855 0.00857 0.01426 0.01524 0.01694 0.01702 0.01704 0.02061 0.02348 0.02349 0.02673 0.02929 0.06500 0.06502 0.06594 0.06798 0.43938 0.43943 0.45694 0.46559 0.54247 0.54251 0.54257 0.54277 Angle between quadratic step and forces= 50.39 degrees. 1 2 0.00054425 0.00000075 0.00000071 0.00000049 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 1.86011 1.81650 3.32062 3.32043 1.81648 1.86011 1.81650 3.32062 3.32043 1.81648 1.86009 1.86009 1.85556 1.80576 2.12190 1.85557 1.80576 2.12190 2.12249 1.80656 1.85564 2.12249 1.85564 1.80656 2.90581 2.90580 2.90500 2.90500 3.16319 3.16325 3.16362 3.16362 -2.10185 2.14781 1.97410 -0.05942 -2.14893 0.05925 2.10195 -1.97306 0.05932 -2.14886 -1.97300 2.10201 -2.10185 2.14780 1.97411 -0.05942 0.00004 0.00002 -0.00002 -0.00002 0.00003 0.00004 0.00002 -0.00002 -0.00002 0.00003 0.00005 0.00005 -0.00000 0.00004 -0.00001 -0.00000 0.00004 -0.00001 -0.00001 0.00003 -0.00000 -0.00001 -0.00000 0.00003 -0.00004 -0.00004 -0.00003 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00018 0.00002 -0.00159 -0.00140 0.00004 0.00018 0.00002 -0.00159 -0.00140 0.00004 0.00020 0.00020 0.00028 0.00171 0.00053 0.00027 0.00171 0.00053 -0.00007 0.00091 0.00020 -0.00006 0.00020 0.00091 -0.00173 -0.00173 -0.00092 -0.00092 0.00049 0.00042 0.00005 0.00005 0.00155 0.00086 0.00028 -0.00041 0.00025 0.00058 -0.00165 -0.00131 0.00051 0.00018 -0.00137 -0.00170 0.00155 0.00087 0.00027 -0.00041 0.00018 0.00002 -0.00159 -0.00140 0.00004 0.00018 0.00002 -0.00159 -0.00140 0.00004 0.00020 0.00020 0.00028 0.00171 0.00053 0.00027 0.00171 0.00052 -0.00007 0.00091 0.00020 -0.00006 0.00020 0.00091 -0.00173 -0.00173 -0.00092 -0.00092 0.00049 0.00042 0.00005 0.00005 0.00155 0.00086 0.00028 -0.00041 0.00025 0.00058 -0.00165 -0.00131 0.00052 0.00018 -0.00137 -0.00170 0.00155 0.00087 0.00027 -0.00041 1.86029 1.81652 3.31903 3.31903 1.81652 1.86029 1.81652 3.31903 3.31903 1.81652 1.86029 1.86029 1.85584 1.80746 2.12242 1.85584 1.80746 2.12242 2.12243 1.80747 1.85584 2.12243 1.85584 1.80747 2.90408 2.90408 2.90408 2.90408 3.16368 3.16368 3.16367 3.16367 -2.10030 2.14867 1.97438 -0.05983 -2.14868 0.05983 2.10030 -1.97437 0.05983 -2.14868 -1.97437 2.10030 -2.10030 2.14867 1.97438 -0.05983 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000022 0.001721 0.000544 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.223780e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 2 4 5 5 5 6 7 7 11 2 3 12 7 11 6 9 10 11 8 10 12 0.9843 0.9612 1.7572 1.7571 0.9612 0.9843 0.9612 1.7572 1.7571 0.9612 0.9843 0.9843 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 2 2 3 6 6 9 2 2 8 4 4 6 1 1 1 5 5 5 7 7 7 11 11 11 3 12 12 9 10 10 8 10 10 6 12 12 106.316 103.4621 121.5756 106.3163 103.4622 121.5757 121.61 103.508 106.3206 121.6098 106.3205 103.508 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A13 A14 A15 A16 A17 A18 A19 1 5 5 1 1 5 5 2 6 10 12 2 6 10 7 11 7 11 7 11 7 6 2 12 10 6 2 12 -1 -1 -1 -1 -2 -2 -2 166.4905 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 166.4903 166.4441 166.4442 181.2375 181.2411 181.2622 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 3 3 12 12 2 2 3 3 6 6 9 9 9 9 10 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 7 7 7 7 11 11 11 8 10 8 10 4 6 4 6 2 8 2 8 4 12 4 -120.4273 123.0606 113.1076 -3.4045 -123.1246 3.3946 120.4328 -113.0479 3.3986 -123.1208 -113.0444 120.4362 -120.4273 123.0601 113.108 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 140 A 136 A 136 208 140 20 20 141.8986426312 12 12 12 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) -0.0076164952 0.000000 0.984329 0.000000 0.961249 1.557092 0.000000 3.194813 3.610106 3.893418 0.000000 3.851452 3.363431 4.512755 3.358494 0.000000 3.363434 3.118325 4.052447 2.404552 0.984329 0.000000 2.723774 1.757096 3.194633 4.512178 2.723738 3.031278 0.000000 3.358482 2.404554 3.893454 5.055460 3.194812 3.610092 0.961238 0.000000 4.512739 4.052425 5.055351 3.893443 0.961249 1.557096 3.358195 3.893427 0.000000 3.032259 2.205504 3.610599 4.052656 1.757197 2.204992 0.984318 1.557121 2.404299 0.000000 2.723738 3.031278 3.358196 0.961238 2.723773 1.757096 3.850347 4.512168 3.194610 3.363117 0.000000 1.757197 2.204991 2.404298 1.557120 3.032257 2.205504 3.363116 4.052644 3.610577 3.118989 0.984318 0.000000 H8O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 63.9976 AuxInfo=1/0/N:1;5;7;11;2;3;4;6;8;9;10;12/rA:12nO0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;/rC:1.9213,-.1311,.032;1.2858,-.8819,-.005;2.5085,-.3106,.7715;.3107,2.5085,-.7714;-1.9213,.1311,.0322;-1.2858,.8819,-.0051;-.1311,-1.9207,-.032;-.3108,-2.5086,-.771;-2.5085,.3108,.7717;-.8824,-1.2859,.0054;.1311,1.9207,-.0323;.8824,1.2859,.0051; 3.6408482 3.6390445 1.8528706 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= 136 RedAO= T EigKep= 8.69D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 140 140 140 140 140 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 1 1 -305.890463407911 -305.890463408 1 3.049194371458e+02 -1.007522783080e+03 2.548218563908e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1608066752 LenY= 1608046711 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. Using compressed storage, NAtomX= 12. Will process 13 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111 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. 3633 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=47270717. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1651507200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 5.95D-15 2.56D-09 XBig12= 1.71D+01 1.43D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 5.95D-15 2.56D-09 XBig12= 1.06D+00 2.16D-01. 36 vectors produced by pass 2 Test12= 5.95D-15 2.56D-09 XBig12= 7.05D-03 1.59D-02. 36 vectors produced by pass 3 Test12= 5.95D-15 2.56D-09 XBig12= 2.09D-05 1.07D-03. 36 vectors produced by pass 4 Test12= 5.95D-15 2.56D-09 XBig12= 2.94D-08 2.67D-05. 20 vectors produced by pass 5 Test12= 5.95D-15 2.56D-09 XBig12= 1.34D-11 7.94D-07. 3 vectors produced by pass 6 Test12= 5.95D-15 2.56D-09 XBig12= 6.97D-15 1.38D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 203 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 34.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 37.138 -0.000 37.136 -0.000 -0.001 29.614 40.990 0.000 40.987 -0.000 -0.000 37.049 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT765.400S Thu Apr 20 22:58:17 2023 -19.12630 -19.12629 -19.12629 -19.12629 -1.02849 -1.01471 -1.01470 -1.00133 -0.55275 -0.53952 -0.53950 -0.52973 -0.43624 -0.40112 -0.40108 -0.36539 -0.32601 -0.32288 -0.32270 -0.32269 0.00893 0.04473 0.04474 0.06537 0.11586 0.11904 0.13917 0.13918 0.14547 0.15397 0.18090 0.18096 0.18935 0.22288 0.22293 0.23615 0.25145 0.25148 0.26657 0.28357 0.32218 0.32231 0.32879 0.35230 0.48399 0.49358 0.49361 0.50616 0.55962 0.58791 0.60186 0.60202 0.91047 0.93723 0.93729 0.96250 0.97829 0.97832 1.03576 1.04207 1.05957 1.05961 1.08246 1.08369 1.20828 1.24742 1.24749 1.28040 1.31230 1.31242 1.32973 1.36645 1.36968 1.41598 1.41925 1.41940 1.50986 1.58718 1.61312 1.61314 1.74602 1.75003 1.75014 1.79114 2.01370 2.01759 2.01767 2.02591 2.29044 2.29278 2.29305 2.32720 2.48893 2.49247 2.49280 2.50679 2.68090 2.69015 2.69021 2.70964 3.06787 3.09778 3.09789 3.10607 3.12884 3.17953 3.17958 3.22618 3.29799 3.30588 3.30597 3.33001 3.64713 3.69769 3.69774 3.74083 3.88066 3.88910 3.88911 3.91431 4.96604 4.96613 4.97723 4.98770 5.36346 5.37373 5.37388 5.40035 5.63617 5.63624 5.64531 5.67619 49.85043 49.87959 49.87963 49.92306 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 O H H H O H O H H H O H -0.672850 0.402035 0.270844 0.270881 -0.672848 0.402034 -0.672877 0.270880 0.270843 0.401967 -0.672878 0.401968 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 O O O O 0.000029 0.000029 -0.000029 -0.000029 -0.00000 2.15746165e-05 2.04238176e-05 8.82775921e-04 3.71377122e+01 -3.36874080e-04 3.71357723e+01 -3.12564810e-04 -5.12279830e-04 2.96135284e+01 -4.4182 -3.9589 0.0011 0.0011 0.0014 2.7216 55.4219 91.8834 216.5595 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 55.4217 91.8834 216.5595 219.8384 250.7814 251.0987 264.8583 265.1211 269.4534 312.6107 415.7186 450.0198 472.7525 472.9395 800.9134 856.0346 856.2586 1028.5692 1632.6047 1649.5066 1649.5256 1683.7143 3354.0520 3454.3143 3454.4422 3494.3995 3886.0316 3886.6493 3886.8089 3887.7397 4.6471 8.5043 1.0268 5.8232 1.6348 1.6861 2.0364 1.9641 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680.19 680.45 1152.34 1231.64 1231.97 1479.88 2348.95 2373.27 2373.30 2422.49 4825.73 4969.99 4970.17 5027.66 5591.13 5592.02 5592.25 5593.59 0.099033 0.108568 0.109513 0.066106 -305.791430 -305.781895 -305.780951 -305.824358 68.128 31.607 91.357 0.000 0.000 0.000 0.889 2.981 38.741 0.889 2.981 26.973 66.350 25.646 25.643 1 0.596 1.975 4.614 2 0.602 1.955 3.620 3 0.645 1.816 1.988 4 0.647 1.811 1.960 5 0.663 1.761 1.725 6 0.663 1.761 1.723 7 0.671 1.737 1.630 8 0.671 1.737 1.628 9 0.674 1.729 1.600 10 0.701 1.650 1.348 11 0.779 1.436 0.907 12 0.809 1.361 0.796 13 0.830 1.310 0.730 14 0.830 1.310 0.729 0.392132e-30 -30.406568 -70.013711 0.139822e+16 15.145576 34.873977 0.931422e-43 -43.030854 -99.082202 1 0.372793e+01 0.571468 1.315854 2 0.223693e+01 0.349652 0.805104 3 0.914699e+00 -0.038722 -0.089160 4 0.899829e+00 -0.045840 -0.105551 5 0.777965e+00 -0.109040 -0.251074 6 0.776865e+00 -0.109655 -0.252489 7 0.731575e+00 -0.135741 -0.312555 8 0.730754e+00 -0.136229 -0.313678 9 0.717434e+00 -0.144218 -0.332074 10 0.603963e+00 -0.218990 -0.504242 11 0.423753e+00 -0.372887 -0.858605 12 0.381059e+00 -0.419007 -0.964800 13 0.355963e+00 -0.448595 -1.032929 14 0.355766e+00 -0.448836 -1.033482 0.332117e+03 2.521291 5.805486 1 0.426131e+01 0.629543 1.449577 2 0.279213e+01 0.445935 1.026804 3 0.154244e+01 0.188207 0.433364 4 0.152941e+01 0.184525 0.424884 5 0.142479e+01 0.153750 0.354022 6 0.142386e+01 0.153468 0.353372 7 0.138612e+01 0.141800 0.326506 8 0.138544e+01 0.141587 0.326017 9 0.137448e+01 0.138138 0.318074 10 0.128407e+01 0.108590 0.250037 11 0.115541e+01 0.062737 0.144458 12 0.112865e+01 0.052561 0.121026 13 0.111377e+01 0.046794 0.107748 14 0.111365e+01 0.046750 0.107645 0.100000e+01 0.000000 0.000000 0.240345e+08 7.380835 16.995000 0.175166e+06 5.243450 12.073491 as ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0001 0.0001 0.0022 0.0022 -24.1112 -24.0973 -24.8764 0.0037 0.0000 -0.0001 0.2504 0.2643 -0.5148 0.0037 0.0000 -0.0001 0.0035 -0.0040 0.0036 -0.0015 0.0013 20.4031 -0.0012 0.0034 -20.3926 -4.9415 -295.5534 -295.2538 -30.0472 -10.7132 0.0071 10.7425 0.0103 0.0051 0.0091 -106.1217 -50.2822 -50.2726 0.0046 0.0016 -0.0015 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -305.8904634 1.06E-9 4.01E-5 0.0990334 0.1085685 -305.781895 -305.7809508 -305.8243575 0.1859444,0.1967689,-0.3827133,-0.0022249,-0.0000059,-0.0000469 C01 [X(H8O4)] 0.0000206 -0.0000214 -0.0008828 -0.9118191 0.0167636 -0.0230797 0.0556115 -0.838354 -0.1068344 -0.0556699 -0.0926546 -0.4958231 0.6439845 -0.300404 -0.0245718 -0.2998062 0.5380873 0.0766284 -0.0300552 0.0913655 0.2577436 0.3119194 -0.0009115 0.0390629 -0.0404428 0.2562377 0.0687908 0.0736071 0.0382891 0.2380595 0.256131 0.0405526 -0.0687394 0.0009818 0.3118539 0.0391387 -0.0382543 0.0736681 0.2382599 -0.9118318 0.0167597 0.0230403 0.0556116 -0.8383194 0.1068918 0.0556165 0.0927144 -0.4958532 0.6439819 -0.3003918 0.0246468 -0.299796 0.5380599 -0.0766937 0.0301313 -0.091431 0.2577775 -0.8383084 -0.0559676 -0.1067787 -0.016828 -0.9116012 0.0231871 -0.0926651 0.0557472 -0.4961373 0.2561235 0.0405665 0.068734 0.0009889 0.3118402 -0.0391483 0.0382546 -0.073675 0.2382825 0.3119343 -0.0009159 -0.0390537 -0.0404488 0.2562186 -0.0687981 -0.0735905 -0.0382931 0.2380678 0.5380976 0.2999527 0.0766193 0.3004763 0.6437979 0.0245174 0.0914183 0.0299897 0.2578702 -0.8383234 -0.0559492 0.1067621 -0.0168147 -0.9116088 -0.0231279 0.0926474 -0.0556958 -0.4961119 0.5381106 0.2999448 -0.0766421 0.3004663 0.643788 -0.0245518 -0.0914402 -0.0300245 0.2578645 37.1377398|0.0002432|37.1357447|0.0002878|-0.0005266|29.6135284 -0.000057059 -0.000051241 -0.000010032 0.000010420 0.000091504 0.000029154 0.000018476 -0.000007172 -0.000010129 -0.000009164 -0.000018973 0.000019768 0.000056903 0.000051708 -0.000008850 -0.000010853 -0.000091329 0.000027275 0.000048156 -0.000045905 -0.000017991 0.000009259 0.000018782 0.000019687 -0.000017870 0.000006659 -0.000009887 -0.000086573 -0.000005520 -0.000010762 -0.000048233 0.000045893 -0.000017428 0.000086536 0.000005593 -0.000010804 63.9976 AuxInfo=1/0/N:1;5;7;11;2;3;4;6;8;9;10;12/rA:12nO0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;/rC:1.9253,.0396,-.032;1.3262,.8198,.0051;2.5204,.191,-.7715;.191,-2.5204,.7715;-1.9254,-.0395,-.0321;-1.3263,-.8196,.0052;-.0396,1.9249,.0321;-.1911,2.5206,.7711;-2.5205,-.191,-.7716;-.8203,1.3265,-.0053;.0395,-1.9247,.0324;.8201,-1.3263,-.005; Gaussian 16 20-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 30 C1[X(H8O4)] RB3LYP 6-311+G(d,p) SP #PB3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 63.9976 AuxInfo=1/0/N:1;5;7;11;2;3;4;6;8;9;10;12/rA:12nO0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;/rC:1.9253,.0396,-.032;1.3262,.8198,.0051;2.5204,.191,-.7715;.191,-2.5204,.7715;-1.9254,-.0395,-.0321;-1.3263,-.8196,.0052;-.0396,1.9249,.0321;-.1911,2.5206,.7711;-2.5205,-.191,-.7716;-.8203,1.3265,-.0053;.0395,-1.9247,.0324;.8201,-1.3263,-.005; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/4H2O/4H2O-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 4H2O-solo/ CONF1 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 16 1 1 1 16 1 16 1 1 1 16 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 0 1 1 1 0 1 0 1 1 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 140 A 136 A 136 208 140 20 20 141.8986426312 12 12 12 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) -0.0076164952 0.000000 0.984329 0.000000 0.961249 1.557092 0.000000 3.194813 3.610106 3.893418 0.000000 3.851452 3.363431 4.512755 3.358494 0.000000 3.363434 3.118325 4.052447 2.404552 0.984329 0.000000 2.723774 1.757096 3.194633 4.512178 2.723738 3.031278 0.000000 3.358482 2.404554 3.893454 5.055460 3.194812 3.610092 0.961238 0.000000 4.512739 4.052425 5.055351 3.893443 0.961249 1.557096 3.358195 3.893427 0.000000 3.032259 2.205504 3.610599 4.052656 1.757197 2.204992 0.984318 1.557121 2.404299 0.000000 2.723738 3.031278 3.358196 0.961238 2.723773 1.757096 3.850347 4.512168 3.194610 3.363117 0.000000 1.757197 2.204991 2.404298 1.557120 3.032257 2.205504 3.363116 4.052644 3.610577 3.118989 0.984318 0.000000 H8O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 63.9976 AuxInfo=1/0/N:1;5;7;11;2;3;4;6;8;9;10;12/rA:12nO0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;/rC:1.9213,-.1311,.032;1.2858,-.8819,-.005;2.5085,-.3106,.7715;.3107,2.5085,-.7714;-1.9213,.1311,.0322;-1.2858,.8819,-.0051;-.1311,-1.9207,-.032;-.3108,-2.5086,-.771;-2.5085,.3108,.7717;-.8824,-1.2859,.0054;.1311,1.9207,-.0323;.8824,1.2859,.0051; 3.6408482 3.6390445 1.8528706 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= 136 RedAO= T EigKep= 8.69D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 140 140 140 140 140 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 1 1 -305.890463407909 -305.890463408 1 3.049194396286e+02 -1.007522784017e+03 2.548218548441e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1608066752 LenY= 1608046711 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. PT21S Thu Apr 20 22:58:23 2023 -19.12630 -19.12629 -19.12629 -19.12629 -1.02849 -1.01471 -1.01470 -1.00133 -0.55275 -0.53952 -0.53950 -0.52973 -0.43624 -0.40112 -0.40108 -0.36539 -0.32601 -0.32288 -0.32270 -0.32269 0.00893 0.04473 0.04474 0.06537 0.11586 0.11904 0.13917 0.13918 0.14547 0.15397 0.18090 0.18096 0.18935 0.22288 0.22293 0.23615 0.25145 0.25148 0.26657 0.28357 0.32218 0.32231 0.32879 0.35230 0.48399 0.49358 0.49361 0.50616 0.55962 0.58791 0.60186 0.60202 0.91047 0.93723 0.93729 0.96250 0.97829 0.97832 1.03576 1.04207 1.05957 1.05961 1.08246 1.08369 1.20828 1.24742 1.24749 1.28040 1.31230 1.31242 1.32973 1.36645 1.36968 1.41598 1.41925 1.41940 1.50986 1.58718 1.61312 1.61314 1.74602 1.75003 1.75014 1.79114 2.01370 2.01759 2.01767 2.02591 2.29044 2.29278 2.29305 2.32720 2.48893 2.49247 2.49280 2.50679 2.68090 2.69015 2.69021 2.70964 3.06787 3.09778 3.09789 3.10607 3.12884 3.17953 3.17958 3.22618 3.29799 3.30588 3.30597 3.33001 3.64713 3.69769 3.69774 3.74083 3.88066 3.88910 3.88911 3.91431 4.96604 4.96613 4.97723 4.98770 5.36346 5.37373 5.37388 5.40035 5.63617 5.63624 5.64531 5.67619 49.85043 49.87959 49.87963 49.92306 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 O H H H O H O H H H O H -0.672850 0.402035 0.270844 0.270881 -0.672848 0.402034 -0.672877 0.270880 0.270843 0.401967 -0.672878 0.401968 -0.00000 0.0001 0.0001 0.0022 0.0022 -24.1112 -24.0973 -24.8764 0.0037 0.0000 -0.0001 0.2504 0.2643 -0.5148 0.0037 0.0000 -0.0001 0.0035 -0.0040 0.0036 -0.0015 0.0013 20.4031 -0.0012 0.0034 -20.3926 -4.9415 -295.5534 -295.2538 -30.0472 -10.7132 0.0071 10.7425 0.0103 0.0051 0.0091 -106.1217 -50.2822 -50.2726 0.0046 0.0016 -0.0015 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BOHRIO LAMSABHI 20-Apr-2023 0 Wavefunction 4H2O-solo/ CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-305.8904634 RMSD=9.481e-10 Dipole=0.0000206,-0.0000214,-0.0008829 Quadrupole=0.1859442,0.1967689,-0.3827131,-0.0022247,-0.000006,-0.000047 PG=C01 [X(H8O4)] 0 1.9252669389 0.0396190075 -0.0319706633 0 1.3262349633 0.8198046143 0.0051087817 0 2.5204342408 0.1910297178 -0.7714639919 0 0.1909579234 -2.520364587 0.7714512762 0 -1.9253727192 -0.0394576281 -0.0321186664 0 -1.3263456796 -0.8196373009 0.005170241 0 -0.0396083677 1.924852726 0.0321033421 0 -0.1911182545 2.5206365778 0.7710650266 0 -2.5204615619 -0.1909983408 -0.7716487999 0 -0.8202585545 1.3264650421 -0.0053134179 0 0.0394963143 -1.9246813171 0.0323987259 0 0.8201489387 -1.326298534 -0.0050465692 Gaussian 16 20-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 30 C1[X(H8O4)] 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 63.9976 AuxInfo=1/0/N:1;5;7;11;2;3;4;6;8;9;10;12/rA:12nO0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;/rC:1.9253,.0396,-.032;1.3262,.8198,.0051;2.5204,.191,-.7715;.191,-2.5204,.7715;-1.9254,-.0395,-.0321;-1.3263,-.8196,.0052;-.0396,1.9249,.0321;-.1911,2.5206,.7711;-2.5205,-.191,-.7716;-.8203,1.3265,-.0053;.0395,-1.9247,.0324;.8201,-1.3263,-.005; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/4H2O/4H2O-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 4H2O-solo/ CONF1 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 16 1 1 1 16 1 16 1 1 1 16 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 0 1 1 1 0 1 0 1 1 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 140 A 136 A 136 208 140 20 20 141.8986426312 12 12 12 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) -0.0076164952 0.000000 0.984329 0.000000 0.961249 1.557092 0.000000 3.194813 3.610106 3.893418 0.000000 3.851452 3.363431 4.512755 3.358494 0.000000 3.363434 3.118325 4.052447 2.404552 0.984329 0.000000 2.723774 1.757096 3.194633 4.512178 2.723738 3.031278 0.000000 3.358482 2.404554 3.893454 5.055460 3.194812 3.610092 0.961238 0.000000 4.512739 4.052425 5.055351 3.893443 0.961249 1.557096 3.358195 3.893427 0.000000 3.032259 2.205504 3.610599 4.052656 1.757197 2.204992 0.984318 1.557121 2.404299 0.000000 2.723738 3.031278 3.358196 0.961238 2.723773 1.757096 3.850347 4.512168 3.194610 3.363117 0.000000 1.757197 2.204991 2.404298 1.557120 3.032257 2.205504 3.363116 4.052644 3.610577 3.118989 0.984318 0.000000 H8O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 63.9976 AuxInfo=1/0/N:1;5;7;11;2;3;4;6;8;9;10;12/rA:12nO0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;/rC:1.9213,-.1311,.032;1.2858,-.8819,-.005;2.5085,-.3106,.7715;.3107,2.5085,-.7714;-1.9213,.1311,.0322;-1.2858,.8819,-.0051;-.1311,-1.9207,-.032;-.3108,-2.5086,-.771;-2.5085,.3108,.7717;-.8824,-1.2859,.0054;.1311,1.9207,-.0323;.8824,1.2859,.0051; 3.6408482 3.6390445 1.8528706 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= 136 RedAO= T EigKep= 8.69D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 140 140 140 140 140 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 1 1 -305.890463407909 -305.890463408 1 3.049194396286e+02 -1.007522784017e+03 2.548218548441e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1608066752 LenY= 1608046711 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. 1 Singlet-A 7.9701 155.56 0.1012 0.000 17 23 0.13341 18 22 -0.16000 19 21 0.12907 20 21 0.65481 -305.597568669 2 Singlet-A 7.9704 155.56 0.1012 0.000 17 22 0.13345 18 23 -0.16030 19 21 0.65478 20 21 -0.12905 3 Singlet-A 7.9999 154.98 0.0500 0.000 18 21 0.66822 19 23 -0.14700 20 22 -0.14711 4 Singlet-A 8.0088 154.81 0.0000 0.000 17 21 0.66245 19 22 0.16298 20 23 0.16169 5 Singlet-A 8.8663 139.84 0.0000 0.000 16 21 0.27395 17 21 -0.21965 18 24 0.23757 19 22 0.37960 19 23 -0.10839 20 22 0.10795 20 23 0.38006 6 Singlet-A 8.9148 139.08 0.0103 0.000 17 24 -0.23015 18 21 0.22768 19 22 0.13125 19 23 0.42037 20 22 0.42156 20 23 -0.13095 7 Singlet-A 8.9308 138.83 0.0014 0.000 17 22 -0.15521 17 23 0.29571 18 22 -0.31965 18 23 0.39333 19 21 0.14070 19 24 -0.19703 20 21 -0.17961 20 24 0.18237 8 Singlet-A 8.9309 138.83 0.0014 0.000 17 22 -0.29756 17 23 -0.15635 18 22 0.39221 18 23 0.31869 19 21 0.17963 19 24 0.18233 20 21 0.14057 20 24 0.19722 9 Singlet-A 9.0834 136.50 0.0000 0.000 16 21 -0.35445 19 22 0.18669 19 23 0.37568 20 22 -0.37509 20 23 0.18625 10 Singlet-A 9.1449 135.58 0.0007 0.000 19 22 0.47437 19 23 -0.14882 20 22 -0.14872 20 23 -0.47425 11 Singlet-A 9.2007 134.76 0.0201 0.000 17 22 0.48889 17 23 0.26436 18 22 0.33937 18 23 0.25111 12 Singlet-A 9.2010 134.75 0.0200 0.000 17 22 -0.26532 17 23 0.49050 18 22 0.24969 18 23 -0.33737 13 Singlet-A 9.2102 134.62 0.0000 0.000 16 21 0.53520 19 23 0.30554 20 22 -0.30489 14 Singlet-A 9.7053 127.75 0.0048 0.000 17 22 0.19810 17 23 -0.11227 18 23 -0.19163 20 24 0.62082 15 Singlet-A 9.7056 127.75 0.0048 0.000 17 22 0.11323 17 23 0.19801 18 22 -0.19095 19 24 0.62079 16 Singlet-A 9.7149 127.62 0.0000 0.000 18 24 0.64405 19 22 -0.19532 20 23 -0.19580 17 Singlet-A 9.7655 126.96 0.0000 0.000 17 24 0.65411 19 23 0.16190 20 22 0.16199 18 Singlet-A 10.0115 123.84 0.1172 0.000 15 21 0.50410 16 22 -0.13631 16 23 0.43285 19 24 0.10284 19 Singlet-A 10.0120 123.84 0.1171 0.000 14 21 0.50340 16 22 0.43367 16 23 0.13624 20 24 0.10259 20 Singlet-A 10.3809 119.43 0.0066 0.000 15 21 -0.47670 16 23 0.50832 PT1167S Thu Apr 20 23:03:17 2023 -19.12630 -19.12629 -19.12629 -19.12629 -1.02849 -1.01471 -1.01470 -1.00133 -0.55275 -0.53952 -0.53950 -0.52973 -0.43624 -0.40112 -0.40108 -0.36539 -0.32601 -0.32288 -0.32270 -0.32269 0.00893 0.04473 0.04474 0.06537 0.11586 0.11904 0.13917 0.13918 0.14547 0.15397 0.18090 0.18096 0.18935 0.22288 0.22293 0.23615 0.25145 0.25148 0.26657 0.28357 0.32218 0.32231 0.32879 0.35230 0.48399 0.49358 0.49361 0.50616 0.55962 0.58791 0.60186 0.60202 0.91047 0.93723 0.93729 0.96250 0.97829 0.97832 1.03576 1.04207 1.05957 1.05961 1.08246 1.08369 1.20828 1.24742 1.24749 1.28040 1.31230 1.31242 1.32973 1.36645 1.36968 1.41598 1.41925 1.41940 1.50986 1.58718 1.61312 1.61314 1.74602 1.75003 1.75014 1.79114 2.01370 2.01759 2.01767 2.02591 2.29044 2.29278 2.29305 2.32720 2.48893 2.49247 2.49280 2.50679 2.68090 2.69015 2.69021 2.70964 3.06787 3.09778 3.09789 3.10607 3.12884 3.17953 3.17958 3.22618 3.29799 3.30588 3.30597 3.33001 3.64713 3.69769 3.69774 3.74083 3.88066 3.88910 3.88911 3.91431 4.96604 4.96613 4.97723 4.98770 5.36346 5.37373 5.37388 5.40035 5.63617 5.63624 5.64531 5.67619 49.85043 49.87959 49.87963 49.92306 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 O H H H O H O H H H O H -0.672850 0.402035 0.270844 0.270881 -0.672848 0.402034 -0.672877 0.270880 0.270843 0.401967 -0.672878 0.401968 -0.00000 0.0001 0.0001 0.0022 0.0022 -24.1112 -24.0973 -24.8764 0.0037 0.0000 -0.0001 0.2504 0.2643 -0.5148 0.0037 0.0000 -0.0001 0.0035 -0.0040 0.0036 -0.0015 0.0013 20.4031 -0.0012 0.0034 -20.3926 -4.9415 -295.5534 -295.2538 -30.0472 -10.7132 0.0071 10.7425 0.0103 0.0051 0.0091 -106.1217 -50.2822 -50.2726 0.0046 0.0016 -0.0015 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BOHRIO LAMSABHI 20-Apr-2023 0 Electronic spectrum 4H2O-solo/ CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-305.8904634 RMSD=9.481e-10 PG=C01 [X(H8O4)] 0 1.9252669389 0.0396190075 -0.0319706633 0 1.3262349633 0.8198046143 0.0051087817 0 2.5204342408 0.1910297178 -0.7714639919 0 0.1909579234 -2.520364587 0.7714512762 0 -1.9253727192 -0.0394576281 -0.0321186664 0 -1.3263456796 -0.8196373009 0.005170241 0 -0.0396083677 1.924852726 0.0321033421 0 -0.1911182545 2.5206365778 0.7710650266 0 -2.5204615619 -0.1909983408 -0.7716487999 0 -0.8202585545 1.3264650421 -0.0053134179 0 0.0394963143 -1.9246813171 0.0323987259 0 0.8201489387 -1.326298534 -0.0050465692 Gaussian 16 20-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 30 C1[X(H8O4)] 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 63.9976 AuxInfo=1/0/N:1;5;7;11;2;3;4;6;8;9;10;12/rA:12nO0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;/rC:1.9253,.0396,-.032;1.3262,.8198,.0051;2.5204,.191,-.7715;.191,-2.5204,.7715;-1.9254,-.0395,-.0321;-1.3263,-.8196,.0052;-.0396,1.9249,.0321;-.1911,2.5206,.7711;-2.5205,-.191,-.7716;-.8203,1.3265,-.0053;.0395,-1.9247,.0324;.8201,-1.3263,-.005; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/4H2O/4H2O-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 4H2O-solo/ CONF1 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 16 1 1 1 16 1 16 1 1 1 16 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 0 1 1 1 0 1 0 1 1 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 252 A 228 A 228 320 252 20 20 141.8986426312 12 12 12 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) -0.0076164952 0.000000 0.984329 0.000000 0.961249 1.557092 0.000000 3.194813 3.610106 3.893418 0.000000 3.851452 3.363431 4.512755 3.358494 0.000000 3.363434 3.118325 4.052447 2.404552 0.984329 0.000000 2.723774 1.757096 3.194633 4.512178 2.723738 3.031278 0.000000 3.358482 2.404554 3.893454 5.055460 3.194812 3.610092 0.961238 0.000000 4.512739 4.052425 5.055351 3.893443 0.961249 1.557096 3.358195 3.893427 0.000000 3.032259 2.205504 3.610599 4.052656 1.757197 2.204992 0.984318 1.557121 2.404299 0.000000 2.723738 3.031278 3.358196 0.961238 2.723773 1.757096 3.850347 4.512168 3.194610 3.363117 0.000000 1.757197 2.204991 2.404298 1.557120 3.032257 2.205504 3.363116 4.052644 3.610577 3.118989 0.984318 0.000000 H8O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 63.9976 AuxInfo=1/0/N:1;5;7;11;2;3;4;6;8;9;10;12/rA:12nO0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;/rC:1.9213,-.1311,.032;1.2858,-.8819,-.005;2.5085,-.3106,.7715;.3107,2.5085,-.7714;-1.9213,.1311,.0322;-1.2858,.8819,-.0051;-.1311,-1.9207,-.032;-.3108,-2.5086,-.771;-2.5085,.3108,.7717;-.8824,-1.2859,.0054;.1311,1.9207,-.0323;.8824,1.2859,.0051; 3.6408482 3.6390445 1.8528706 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= 228 RedAO= T EigKep= 5.68D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 252 252 252 252 252 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 1 1 -305.893673700398 -305.903548154236 -0.009874453838 -305.903613925752 -0.000065771516 -305.903645964016 -0.000032038264 -305.903654983524 -0.000009019508 -305.903655063808 -0.000000080284 -305.903655067135 -0.000000003327 -305.903655067182 -0.000000000047 -305.903655067 8 3.048837913921e+02 -1.007558602032e+03 2.548801294365e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1310601403 LenY= 1310537458 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. PT195.600S Thu Apr 20 23:04:13 2023 -19.12544 -19.12544 -19.12544 -19.12544 -1.02634 -1.01256 -1.01255 -0.99912 -0.55044 -0.53725 -0.53723 -0.52759 -0.43587 -0.40093 -0.40089 -0.36572 -0.32554 -0.32272 -0.32250 -0.32249 0.00816 0.04375 0.04376 0.06392 0.11574 0.11894 0.13771 0.13773 0.14592 0.15338 0.17913 0.17919 0.18797 0.21971 0.21977 0.23627 0.24882 0.24886 0.26035 0.28384 0.31649 0.31661 0.31761 0.34659 0.45261 0.47656 0.47659 0.48926 0.49952 0.54087 0.54167 0.55250 0.55258 0.63267 0.67912 0.67915 0.69790 0.71861 0.71872 0.76305 0.78699 0.78710 0.82022 0.82175 0.84137 0.84155 0.87575 0.89506 0.90502 0.92599 0.92698 0.92713 1.02385 1.02390 1.03359 1.04156 1.06140 1.07565 1.10707 1.10713 1.11875 1.11881 1.12143 1.12482 1.17205 1.19461 1.19476 1.22979 1.30271 1.31347 1.31355 1.31723 1.37724 1.44621 1.44633 1.48277 1.49329 1.53050 1.55019 1.55038 1.55672 1.60993 1.61013 1.71505 1.75617 1.80342 1.80381 1.87983 2.13318 2.13361 2.16275 2.26942 2.68001 2.70567 2.70576 2.73487 2.74366 2.78662 2.78666 2.91123 3.02903 3.10803 3.13796 3.14335 3.14348 3.23597 3.23622 3.30128 3.33300 3.33316 3.33383 3.37772 3.40755 3.42258 3.46671 3.46821 3.46866 3.50108 3.50133 3.54508 3.75010 3.76074 3.76080 3.78838 3.98678 4.00552 4.00560 4.03564 4.14550 4.16855 4.16885 4.19934 4.30363 4.30394 4.32298 4.33099 4.62523 4.62527 4.63109 4.63881 4.81655 4.81665 4.83100 4.84231 5.06027 5.10413 5.10439 5.11788 5.11829 5.11841 5.12116 5.14629 5.25309 5.25322 5.27254 5.27967 5.36908 5.36922 5.38411 5.38504 5.43865 5.44837 5.46564 5.46596 5.52617 5.57667 5.57682 5.58865 5.59118 5.65905 5.65934 5.74227 5.77207 5.78173 5.78185 5.85852 6.89598 6.95898 6.97893 6.97895 7.02805 7.02810 7.03104 7.10300 14.35214 14.36053 14.36242 14.36245 14.38990 14.40066 14.41010 14.41025 14.44755 14.44784 14.45277 14.47836 14.65981 14.65985 14.66382 14.66745 15.06195 15.06288 15.06292 15.06929 49.98856 49.99795 49.99799 50.01293 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 O H H H O H O H H H O H -0.688079 0.456500 0.231582 0.231568 -0.688078 0.456499 -0.687869 0.231567 0.231581 0.456299 -0.687871 0.456301 -0.00000 0.0001 0.0000 0.0020 0.0020 -23.8878 -23.8752 -24.7545 0.0035 -0.0000 -0.0001 0.2847 0.2973 -0.5820 0.0035 -0.0000 -0.0001 0.0034 -0.0039 0.0035 -0.0014 0.0012 19.5486 -0.0011 0.0032 -19.5396 -4.8716 -293.1812 -292.8954 -29.6565 -9.6142 0.0070 9.6432 0.0102 0.0050 0.0090 -107.0262 -49.8368 -49.8282 0.0046 0.0017 -0.0017 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BOHRIO LAMSABHI 20-Apr-2023 0 Single Point 4H2O-solo/ CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-305.9036551 RMSD=4.813e-09 Dipole=0.0000192,-0.0000195,-0.0008012 Quadrupole=0.2114185,0.221267,-0.4326855,-0.0021555,0.0000032,-0.0000511 PG=C01 [X(H8O4)] 0 1.9252669389 0.0396190075 -0.0319706633 0 1.3262349633 0.8198046143 0.0051087817 0 2.5204342408 0.1910297178 -0.7714639919 0 0.1909579234 -2.520364587 0.7714512762 0 -1.9253727192 -0.0394576281 -0.0321186664 0 -1.3263456796 -0.8196373009 0.005170241 0 -0.0396083677 1.924852726 0.0321033421 0 -0.1911182545 2.5206365778 0.7710650266 0 -2.5204615619 -0.1909983408 -0.7716487999 0 -0.8202585545 1.3264650421 -0.0053134179 0 0.0394963143 -1.9246813171 0.0323987259 0 0.8201489387 -1.326298534 -0.0050465692