Gaussian 16 GINC-BELVIS22 LAMSABHI Optimization 3Agua-BF3/ CONF1 gas EM64L-G16RevC.01 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 13 13 31 31 190 (5D, 7F) 6-311+G(d,p) 33 33 C1[X(BF3H6O3)] C1[X(BF3H6O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 115.80440959999997 0 1 AuxInfo=1/0/N:1;2;3;4;5;9;12;6;7;8;10;11;13/rA:13nB0F0F0F0O0H0H0H0O0H0H0O0H0/rB:;;;;;;;;;;;;/rC:-.0002,-.8066,.0269;-.0003,-.3223,1.3272;1.1508,-1.4792,-.2745;-1.151,-1.4794,-.2747;-.0001,.4767,-.903;-.8173,1.013,-.7017;.8171,1.0129,-.7021;2.1275,1.4247,.8984;-2.2608,1.5143,-.0507;-2.1277,1.4232,.8982;-2.8607,.7981,-.2821;2.26,1.5153,-.0506;2.8602,.7992,-.2819; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4214696/Gau-15078.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4214696/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/3H2O/3Agua-BF3/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 3Agua-BF3/ CONF1 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 11 19 19 19 16 1 1 1 16 1 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 0 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 -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 1 5 5 6 7 8 9 9 12 2 3 4 5 6 7 9 12 12 10 11 13 1.3876 1.3667 1.3667 1.5848 0.9979 0.9979 1.661 1.6609 0.9625 0.9625 0.9626 0.9626 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 6 5 5 6 6 10 7 7 8 1 1 1 1 1 1 5 5 5 6 7 9 9 9 12 12 12 3 4 5 4 5 5 6 7 7 9 12 10 11 11 8 13 13 112.2428 112.2397 105.4952 114.7227 105.6103 105.6142 108.4749 108.4834 109.9506 162.3399 162.3551 103.7497 102.8741 104.6382 103.8053 102.8521 104.6389 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 2 2 3 3 4 4 1 7 1 6 5 5 5 5 13 6 1 1 1 1 1 1 5 5 5 5 6 6 7 7 8 9 5 5 5 5 5 5 6 6 7 7 9 9 12 12 12 10 6 7 6 7 6 7 9 9 12 12 10 11 8 13 7 11 -59.6838 59.7226 -178.7168 -59.3104 59.3474 178.7538 -2.2077 -120.6893 1.9976 120.474 49.4039 -59.4287 -49.2105 59.6335 107.5129 -107.5171 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 197 A 190 A 300 197 359.3589513991 13 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= 190 RedAO= T EigKep= 2.79D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Berny optimization. local minimum Step number 22 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00236 0.00434 0.00736 0.01267 0.01481 0.01798 0.03371 0.04145 0.06233 0.08029 0.10877 0.11376 0.11681 0.12333 0.13200 0.13993 0.15986 0.16586 0.24081 0.24924 0.25014 0.26830 0.36265 0.38949 0.48132 0.49200 0.51660 0.51898 0.54937 0.54952 0.55800 0.56891 -4.15835720e-08 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 2.67494 2.58516 2.58506 3.00879 1.88045 1.88051 3.21743 3.21715 1.82901 1.82903 1.82081 1.82084 1.95139 1.95145 1.81453 2.03193 1.84705 1.84717 1.85568 1.85560 1.88893 2.73723 2.73786 1.72389 2.02377 1.84520 1.72408 2.02179 1.84500 -1.00480 1.00534 -3.06305 -1.05291 1.05356 3.06371 0.32585 -1.66157 -0.32306 1.66441 0.14302 -1.81760 -0.14731 1.81248 2.09625 -2.09840 -0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00003 -0.00001 -0.00000 0.00003 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00006 0.00004 0.00004 -0.00012 -0.00005 -0.00007 0.00040 0.00038 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00007 -0.00005 -0.00000 -0.00002 0.00007 0.00008 -0.00003 -0.00010 -0.00013 0.00018 0.00010 0.00002 0.00021 0.00014 0.00001 -0.00006 -0.00003 -0.00010 -0.00006 -0.00002 0.00001 0.00050 0.00039 -0.00050 -0.00040 -0.00053 -0.00070 0.00088 0.00107 0.00024 -0.00019 0.00001 -0.00003 -0.00002 0.00008 0.00003 0.00004 -0.00036 -0.00035 -0.00000 -0.00001 0.00001 0.00001 0.00003 0.00002 -0.00003 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00018 0.00016 0.00024 -0.00017 0.00001 0.00023 -0.00007 0.00004 0.00003 -0.00000 0.00002 -0.00001 0.00002 -0.00000 -0.00009 -0.00006 -0.00006 -0.00009 0.00006 -0.00003 0.00004 0.00019 0.00003 0.00008 -0.00005 0.00001 0.00002 -0.00004 -0.00002 -0.00003 0.00004 0.00004 -0.00002 -0.00003 -0.00000 -0.00000 0.00004 0.00002 0.00004 -0.00004 -0.00002 -0.00004 0.00005 0.00005 -0.00004 0.00008 0.00003 0.00042 -0.00007 0.00003 0.00045 0.00007 0.00004 -0.00003 -0.00003 -0.00008 -0.00008 -0.00000 0.00000 0.00040 0.00033 -0.00056 -0.00049 -0.00047 -0.00073 0.00092 0.00125 0.00027 -0.00011 2.67489 2.58516 2.58508 3.00875 1.88043 1.88048 3.21748 3.21719 1.82898 1.82900 1.82081 1.82084 1.95143 1.95148 1.81457 2.03189 1.84704 1.84713 1.85573 1.85565 1.88889 2.73731 2.73789 1.72431 2.02370 1.84522 1.72453 2.02186 1.84505 -1.00483 1.00532 -3.06313 -1.05298 1.05356 3.06371 0.32625 -1.66123 -0.32363 1.66392 0.14255 -1.81833 -0.14639 1.81374 2.09652 -2.09851 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000009 0.001471 0.000390 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.032393e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 1 5 5 6 7 8 9 9 12 2 3 4 5 6 7 9 12 12 10 11 13 1.4155 1.368 1.368 1.5922 0.9951 0.9951 1.7026 1.7024 0.9679 0.9679 0.9635 0.9635 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 6 5 5 6 6 10 7 7 8 1 1 1 1 1 1 5 5 5 6 7 9 9 9 12 12 12 3 4 5 4 5 5 6 7 7 9 12 10 11 11 8 13 13 111.8064 111.8101 103.965 116.4209 105.8284 105.8348 106.3225 106.3178 108.228 156.8315 156.8678 98.7714 115.9534 105.722 98.7828 115.84 105.7109 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 2 2 3 3 4 4 1 7 1 6 5 5 5 5 13 1 1 1 1 1 1 5 5 5 5 6 6 7 7 8 5 5 5 5 5 5 6 6 7 7 9 9 12 12 12 6 7 6 7 6 7 9 9 12 12 10 11 8 13 7 -57.571 57.6018 -175.4998 -60.327 60.3647 175.5375 18.6699 -95.2008 -18.5101 95.3637 8.1947 -104.1408 -8.44 103.8476 120.1064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0117721249 0 0 0 0 0 0 0 0 0 0 0 0 0 115.80440959999997 AuxInfo=1/0/N:1;2;3;4;5;9;12;6;7;8;10;11;13/rA:13nB0F0F0F0O0H0H0H0O0H0H0O0H0/rB:;;;;;;;;;;;;/rC:-.0002,-.8066,.0269;-.0004,-.3223,1.3272;1.1508,-1.4792,-.2745;-1.151,-1.4794,-.2747;-.0001,.4767,-.903;-.8173,1.013,-.7017;.8171,1.0129,-.7021;2.1275,1.4247,.8984;-2.2608,1.5143,-.0507;-2.1277,1.4232,.8982;-2.8607,.798,-.2821;2.26,1.5153,-.0506;2.8602,.7992,-.2819; 0.000000 1.387618 0.000000 1.366730 2.286746 0.000000 1.366737 2.286710 2.301822 0.000000 1.584790 2.368976 2.354828 2.354892 0.000000 2.123597 2.562601 3.204217 2.550675 0.997902 0.000000 2.123714 2.563015 2.550456 3.204355 0.997918 1.634386 0.000000 3.203918 2.786265 3.280546 4.534102 2.944535 3.376565 2.109035 0.000000 3.240884 3.222005 4.544269 3.200675 2.629351 1.660992 3.185782 4.490593 0.000000 3.202790 2.785038 4.532990 3.279453 2.943902 2.108377 3.376577 4.255171 0.962496 0.000000 3.294392 3.467924 4.612815 2.847784 2.944715 2.097106 3.707938 5.164083 0.962552 1.523536 0.000000 3.241270 3.222466 3.201171 4.544611 2.629363 3.185246 1.660937 0.962485 4.520779 4.490070 5.175852 0.000000 3.294846 3.468410 2.848394 4.613260 2.944747 3.707542 2.096779 1.523543 5.175857 5.163472 5.720905 0.962564 0.000000 BF3H6O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 115.80440959999997 AuxInfo=1/0/N:1;2;3;4;5;9;12;6;7;8;10;11;13/rA:13nB0F0F0F0O0H0H0H0O0H0H0O0H0/rB:;;;;;;;;;;;;/rC:-.0003,-.8225,.0361;-.0003,-.3509,1.3411;1.1504,-1.4926,-.2719;-1.1515,-1.4918,-.272;.0003,.4698,-.8812;-.8166,1.0045,-.6747;.8178,1.0037,-.6751;2.1283,1.3992,.9293;-2.2599,1.5001,-.0188;-2.1268,1.3997,.9292;-2.8601,.7864,-.2572;2.2609,1.499,-.0188;2.8608,.785,-.257; 2.2127609 1.7251411 1.2121588 -24.64698 -24.64252 -24.64251 -19.19232 -19.18446 -19.18443 -6.86548 -1.20860 -1.16322 -1.16253 -1.09554 -1.07709 -1.06835 -0.61507 -0.59106 -0.59035 -0.58706 -0.53163 -0.51063 -0.50231 -0.46392 -0.45227 -0.43775 -0.41823 -0.41397 -0.39307 -0.38886 -0.38068 -0.37264 -0.37010 -0.36926 -0.03286 -0.01031 0.03448 0.04569 0.07235 0.07252 0.09846 0.10233 0.11514 0.13024 0.13452 0.13884 0.14654 0.16325 0.18228 0.19184 0.21745 0.22510 0.23450 0.23629 0.24533 0.24739 0.26375 0.26424 0.27714 0.28618 0.30292 0.32945 0.33414 0.33488 0.35394 0.35971 0.36513 0.38561 0.39409 0.45588 0.46402 0.46644 0.47931 0.48969 0.49102 0.52753 0.55190 0.55680 0.57005 0.61683 0.62216 0.73526 0.88332 0.89028 0.91569 0.93103 0.96003 0.96087 0.98226 1.01937 1.02224 1.06552 1.10953 1.22331 1.22722 1.24449 1.26151 1.28274 1.30366 1.30845 1.34021 1.34216 1.36925 1.38699 1.38732 1.39784 1.39912 1.44492 1.45833 1.47081 1.48810 1.53016 1.54901 1.60039 1.64660 1.65111 1.66056 1.66418 1.81403 1.92922 1.93329 1.97152 1.97997 2.00789 2.02151 2.02571 2.14307 2.22643 2.26784 2.30336 2.34585 2.41572 2.52445 2.54619 2.59314 2.67302 2.74622 2.85328 3.05472 3.06748 3.09150 3.09304 3.22458 3.22951 3.27551 3.28141 3.34260 3.60863 3.65889 3.72728 3.77431 3.78958 3.80113 3.80695 3.82547 3.83332 3.83677 3.83831 3.88172 3.88520 3.98030 3.99943 4.08602 4.28054 4.29029 4.39093 4.63474 4.64800 4.98014 4.98609 5.06451 5.33214 5.33393 5.37153 5.55462 5.55600 5.63671 6.29686 6.31846 6.32006 6.36673 6.41152 6.42707 6.46059 6.59096 6.61317 14.56121 49.82807 49.84293 49.93354 66.82721 66.82803 66.85025 1-A. 0.0036 3.3924 0.9663 3.5273 -29.2831 -48.6948 -40.6555 -0.0011 0.0023 2.5094 10.2613 -9.1503 -1.1110 -0.0011 0.0023 2.5094 0.0233 -8.5295 2.9405 0.0046 -0.6440 6.5601 0.0063 5.0460 8.5512 0.0071 -410.5232 -419.3174 -133.0375 -0.0472 0.0381 0.0427 8.0065 0.0065 9.0729 -203.4568 -92.5911 -76.5674 13.2595 0.0089 0.0046 0 0 0 0 0 0 0 0 0 0 0 0 0 115.80440959999997 AuxInfo=1/0/N:1;2;3;4;5;9;12;6;7;8;10;11;13/rA:13nB0F0F0F0O0H0H0H0O0H0H0O0H0/rB:;;;;;;;;;;;;/rC:.0002,-.8106,.0194;-.0008,-.1337,1.2626;1.1636,-1.5016,-.1819;-1.1619,-1.5033,-.1831;0,.3626,-1.057;-.8065,.9143,-.8691;.8059,.915,-.8685;1.8882,1.1289,.8982;-2.1109,1.5205,.042;-1.8889,1.1265,.8978;-2.9811,1.1756,-.1863;2.1104,1.5215,.0419;2.9795,1.1741,-.1868; 0.000000 1.415517 0.000000 1.368007 2.305167 0.000000 1.367954 2.305173 2.325535 0.000000 1.592184 2.372032 2.365309 2.365368 0.000000 2.101383 2.508268 3.192206 2.538028 0.995092 0.000000 2.101344 2.508449 2.537602 3.192242 0.995121 1.612441 0.000000 2.845777 2.301144 2.934492 4.171393 2.824021 3.229640 2.082851 0.000000 3.145042 2.945873 4.461522 3.177128 2.646551 1.702593 3.115002 4.108336 0.000000 2.844751 2.299077 4.170156 2.934678 2.823528 2.082834 3.228980 3.777012 0.967879 0.000000 3.588246 3.563040 4.934129 3.238123 3.210264 2.294149 3.856767 4.988766 0.963533 1.539672 0.000000 3.145206 2.947385 3.175787 4.461828 2.646591 3.115595 1.702444 0.967869 4.221249 4.108838 5.108313 0.000000 3.585832 3.562805 3.233720 4.931543 3.208387 3.855843 2.292747 1.539563 5.107317 4.987974 5.960644 0.963547 0.000000 BF3H6O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 115.80440959999997 AuxInfo=1/0/N:1;2;3;4;5;9;12;6;7;8;10;11;13/rA:13nB0F0F0F0O0H0H0H0O0H0H0O0H0/rB:;;;;;;;;;;;;/rC:.0001,-.8322,.0355;-.0009,-.1295,1.2643;1.1634,-1.5273,-.1514;-1.1621,-1.5287,-.1526;0,.3184,-1.065;-.8064,.874,-.8887;.806,.8746,-.8881;1.8882,1.125,.8738;-2.1107,1.4992,.0096;-1.8888,1.123,.8733;-2.981,1.1497,-.2116;2.1105,1.4997,.0095;2.9797,1.1474,-.2118; 2.2098734 1.8519580 1.2750329 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= 197 197 197 197 197 MxSgAt= 13 MxSgA2= 13. 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= 190 RedAO= T EigKep= 2.66D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 197 197 197 197 197 MxSgAt= 13 MxSgA2= 13. 1 1.42834503e-03 1.33465432e+00 3.80158888e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 5 9 9 9 8 1 1 1 8 1 1 8 1 0.000003820 -0.001805117 -0.002657422 -0.000002054 0.005133552 0.007762978 0.007414972 -0.001244584 -0.002025408 -0.007410200 -0.001240744 -0.002030172 0.000010517 0.002674492 -0.001875004 0.001511748 -0.000851863 -0.000424882 -0.001542583 -0.000850385 -0.000391379 -0.000041696 -0.000062581 0.003572536 0.001261871 0.001165771 -0.001788318 0.000026734 -0.000062228 0.003569921 -0.002938716 -0.002007956 -0.000951785 -0.001235529 0.001146512 -0.001817612 0.002941116 -0.001994868 -0.000943452 0.007762978 0.002774260 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -554.104857954364 -554.104858532147 -0.000000577782 -554.104858531028 0.000000001119 -554.104858540263 -0.000000009235 -554.104858540409 -0.000000000146 -554.104858540422 -0.000000000012 -554.104858540 6 5.524700382256e+02 -2.041755690636e+03 5.726314606162e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887355300 LenY= 1887316050 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) PT6237.500S Fri Sep 30 08:06:20 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 B F F F O H H H O H H O H 0.844943 -0.388037 -0.322057 -0.322006 -0.826093 0.479191 0.479146 0.284971 -0.546333 0.284956 0.288836 -0.546318 0.288801 -0.00000 -24.65612 -24.64801 -24.64800 -19.19788 -19.17669 -19.17666 -6.87487 -1.21175 -1.16846 -1.16718 -1.09683 -1.06666 -1.06198 -0.61607 -0.58980 -0.58439 -0.58222 -0.53473 -0.51356 -0.50603 -0.46448 -0.44470 -0.43483 -0.42497 -0.41621 -0.39581 -0.39368 -0.38356 -0.37666 -0.36861 -0.36611 -0.02769 -0.00572 0.03576 0.04492 0.07007 0.08194 0.09479 0.10848 0.11974 0.12671 0.13876 0.14638 0.15637 0.15681 0.18942 0.20401 0.20781 0.21200 0.23422 0.23904 0.24637 0.25086 0.25666 0.26935 0.28061 0.28246 0.32057 0.32308 0.33099 0.34335 0.34643 0.36643 0.37298 0.38105 0.42015 0.42756 0.45314 0.45924 0.47606 0.49755 0.50372 0.50955 0.52005 0.57384 0.57948 0.61686 0.61698 0.74044 0.89679 0.91974 0.92644 0.94589 0.96126 0.96227 0.98804 1.02207 1.03308 1.05070 1.09714 1.20801 1.21116 1.23913 1.27298 1.28395 1.28472 1.31546 1.33645 1.36266 1.37173 1.38015 1.38058 1.39730 1.40433 1.44064 1.44618 1.46783 1.49082 1.55743 1.57480 1.58802 1.66954 1.67896 1.68481 1.71299 1.79790 1.93925 1.94581 1.96144 1.98474 2.02039 2.03590 2.04797 2.19866 2.21559 2.22346 2.28092 2.34736 2.42583 2.49776 2.57289 2.59719 2.60642 2.72608 2.81137 3.05137 3.08259 3.09429 3.13758 3.21530 3.23373 3.26824 3.27554 3.32739 3.63304 3.65536 3.69349 3.76824 3.78878 3.79719 3.80394 3.82654 3.83146 3.83245 3.85130 3.87770 3.88663 3.96553 3.99652 4.06863 4.25624 4.26647 4.37419 4.62633 4.63994 4.97567 4.97870 5.07881 5.31852 5.33054 5.34374 5.57316 5.57669 5.60582 6.30492 6.30942 6.30979 6.36465 6.42140 6.43612 6.45842 6.58440 6.60405 14.54005 49.81797 49.84279 49.93348 66.82238 66.82309 66.85568 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 B F F F O H H H O H H O H 0.805503 -0.420648 -0.298952 -0.298613 -0.671136 0.421035 0.421224 0.284922 -0.547799 0.284958 0.283613 -0.547653 0.283545 -0.00000 -1.28390051e-03 1.19731529e+00 2.06087414e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0033 3.0433 0.0524 3.0437 -25.7745 -49.9712 -40.4858 -0.0126 0.0022 -0.3192 12.9693 -11.2274 -1.7420 -0.0126 0.0022 -0.3192 -0.0824 -12.7063 3.1091 -0.0260 13.4465 0.6900 0.0055 3.1276 2.1679 0.0163 -287.2355 -432.4130 -138.2098 -0.2126 -0.0023 -0.0712 -2.3914 0.0115 3.2946 -173.6501 -91.3233 -78.9488 -3.3062 0.0246 0.0062 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -554.1048585 8.18E-9 1.4E-5 9.6423925,-8.3343717,-1.3080208,-0.0070882,0.0010566,-0.3836438 C01 [X(B1F3H6O3)] -0.0014369 1.1966282 0.0454875 0.000010297 -0.000038318 0.000023894 -0.000000975 0.000003223 -0.000004089 -0.000016298 0.000008982 -0.000002628 0.000011141 0.000008673 -0.000003283 -0.000004083 0.000005765 0.000007873 -0.000017533 0.000011865 -0.000014997 0.000017764 0.000008287 -0.000019801 0.000014969 0.000012404 -0.000000995 0.000024908 -0.000013290 0.000015919 -0.000013308 0.000012852 -0.000002059 0.000000194 -0.000002304 -0.000008177 -0.000030190 -0.000020402 0.000012107 0.000003112 0.000002263 -0.000003764 115.80440959999997 AuxInfo=1/0/N:1;2;3;4;5;9;12;6;7;8;10;11;13/rA:13nB0F0F0F0O0H0H0H0O0H0H0O0H0/rB:;;;;;;;;;;;;/rC:.0002,-.8106,.0194;-.0008,-.1337,1.2626;1.1636,-1.5016,-.1819;-1.1619,-1.5033,-.1831;0,.3626,-1.057;-.8065,.9143,-.8691;.8059,.915,-.8685;1.8882,1.1289,.8982;-2.1109,1.5205,.042;-1.8889,1.1265,.8978;-2.9811,1.1756,-.1863;2.1104,1.5215,.0419;2.9795,1.1741,-.1868; Gaussian 16 GINC-BELVIS22 LAMSABHI Optimization 3Agua-BF3/ CONF1 gas EM64L-G16RevC.01 33 C1[X(BF3H6O3)] 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 0 115.80440959999997 AuxInfo=1/0/N:1;2;3;4;5;9;12;6;7;8;10;11;13/rA:13nB0F0F0F0O0H0H0H0O0H0H0O0H0/rB:;;;;;;;;;;;;/rC:.0002,-.8106,.0194;-.0008,-.1337,1.2626;1.1636,-1.5016,-.1819;-1.1619,-1.5033,-.1831;0,.3626,-1.057;-.8065,.9143,-.8691;.8059,.915,-.8685;1.8882,1.1289,.8982;-2.1109,1.5205,.042;-1.8889,1.1265,.8978;-2.9811,1.1756,-.1863;2.1104,1.5215,.0419;2.9795,1.1741,-.1868; Optimization 3Agua-BF3/ CONF1 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 11 19 19 19 16 1 1 1 16 1 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 0 1 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 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/3H2O/3Agua-BF3/gas/CONF1/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 1 5 5 6 7 8 9 9 12 2 3 4 5 6 7 9 12 12 10 11 13 1.4155 1.368 1.368 1.5922 0.9951 0.9951 1.7026 1.7024 0.9679 0.9679 0.9635 0.9635 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 6 5 5 6 6 10 7 7 8 1 1 1 1 1 1 5 5 5 6 7 9 9 9 12 12 12 3 4 5 4 5 5 6 7 7 9 12 10 11 11 8 13 13 111.8064 111.8101 103.965 116.4209 105.8284 105.8348 106.3225 106.3178 108.228 156.8315 156.8678 98.7714 115.9534 105.722 98.7828 115.84 105.7109 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 2 2 3 3 4 4 1 7 1 6 5 5 5 5 13 6 1 1 1 1 1 1 5 5 5 5 6 6 7 7 8 9 5 5 5 5 5 5 6 6 7 7 9 9 12 12 12 10 6 7 6 7 6 7 9 9 12 12 10 11 8 13 7 11 -57.571 57.6018 -175.4998 -60.327 60.3647 175.5375 18.6699 -95.2008 -18.5101 95.3637 8.1947 -104.1408 -8.44 103.8476 120.1064 -120.2295 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00049 0.00060 0.00274 0.00672 0.00694 0.01106 0.01265 0.01465 0.01509 0.02448 0.03180 0.03501 0.04777 0.05408 0.09548 0.09922 0.10148 0.10610 0.11752 0.11857 0.13416 0.19482 0.19488 0.30401 0.34309 0.39174 0.42554 0.43698 0.44605 0.51666 0.51774 0.53627 0.53635 Angle between quadratic step and forces= 76.04 degrees. 1 2 3 0.00102323 0.00000137 0.00000000 0.00000117 0.00000017 0.00000017 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 2.67494 2.58516 2.58506 3.00879 1.88045 1.88051 3.21743 3.21715 1.82901 1.82903 1.82081 1.82084 1.95139 1.95145 1.81453 2.03193 1.84705 1.84717 1.85568 1.85560 1.88893 2.73723 2.73786 1.72389 2.02377 1.84520 1.72408 2.02179 1.84500 -1.00480 1.00534 -3.06305 -1.05291 1.05356 3.06371 0.32585 -1.66157 -0.32306 1.66441 0.14302 -1.81760 -0.14731 1.81248 2.09625 -2.09840 -0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00003 -0.00001 -0.00000 0.00003 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00009 0.00001 0.00023 0.00003 -0.00002 -0.00042 -0.00013 -0.00003 -0.00005 0.00001 -0.00001 0.00011 0.00004 0.00001 -0.00001 -0.00003 -0.00014 0.00007 0.00015 -0.00002 0.00026 -0.00038 0.00094 -0.00086 -0.00002 0.00073 0.00112 0.00017 -0.00031 -0.00024 -0.00042 -0.00035 -0.00032 -0.00025 -0.00051 -0.00071 -0.00229 -0.00215 0.00092 0.00071 0.00338 0.00441 0.00159 0.00056 -0.00009 -0.00009 0.00001 0.00023 0.00003 -0.00002 -0.00042 -0.00013 -0.00003 -0.00005 0.00001 -0.00001 0.00011 0.00004 0.00001 -0.00001 -0.00003 -0.00014 0.00007 0.00015 -0.00002 0.00026 -0.00038 0.00094 -0.00086 -0.00002 0.00073 0.00112 0.00017 -0.00031 -0.00024 -0.00042 -0.00035 -0.00032 -0.00025 -0.00051 -0.00071 -0.00229 -0.00215 0.00092 0.00071 0.00337 0.00442 0.00159 0.00056 2.67485 2.58507 2.58507 3.00902 1.88048 1.88048 3.21702 3.21702 1.82898 1.82898 1.82083 1.82083 1.95150 1.95150 1.81455 2.03192 1.84702 1.84702 1.85575 1.85575 1.88891 2.73748 2.73748 1.72482 2.02291 1.84518 1.72481 2.02291 1.84518 -1.00512 1.00510 -3.06347 -1.05325 1.05324 3.06346 0.32534 -1.66228 -0.32535 1.66227 0.14395 -1.81689 -0.14393 1.81690 2.09784 -2.09784 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000009 0.004558 0.001024 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.403425e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 197 A 190 A 190 300 197 31 31 362.5613859416 13 13 13 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) -0.0120526873 0.000000 1.415517 0.000000 1.368007 2.305167 0.000000 1.367954 2.305173 2.325535 0.000000 1.592184 2.372032 2.365309 2.365368 0.000000 2.101383 2.508268 3.192206 2.538028 0.995092 0.000000 2.101344 2.508449 2.537602 3.192242 0.995121 1.612441 0.000000 2.845777 2.301144 2.934492 4.171393 2.824021 3.229640 2.082851 0.000000 3.145042 2.945873 4.461522 3.177128 2.646551 1.702593 3.115002 4.108336 0.000000 2.844751 2.299077 4.170156 2.934678 2.823528 2.082834 3.228980 3.777012 0.967879 0.000000 3.588246 3.563040 4.934129 3.238123 3.210264 2.294149 3.856767 4.988766 0.963533 1.539672 0.000000 3.145206 2.947385 3.175787 4.461828 2.646591 3.115595 1.702444 0.967869 4.221249 4.108838 5.108313 0.000000 3.585832 3.562805 3.233720 4.931543 3.208387 3.855843 2.292747 1.539563 5.107317 4.987974 5.960644 0.963547 0.000000 BF3H6O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 115.80440959999997 AuxInfo=1/0/N:1;2;3;4;5;9;12;6;7;8;10;11;13/rA:13nB0F0F0F0O0H0H0H0O0H0H0O0H0/rB:;;;;;;;;;;;;/rC:.0001,-.8322,.0355;-.0009,-.1295,1.2643;1.1634,-1.5273,-.1514;-1.1621,-1.5287,-.1526;0,.3184,-1.065;-.8064,.874,-.8887;.806,.8746,-.8881;1.8882,1.125,.8738;-2.1107,1.4992,.0096;-1.8888,1.123,.8733;-2.981,1.1497,-.2116;2.1105,1.4997,.0095;2.9797,1.1474,-.2118; 2.2098734 1.8519580 1.2750329 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= 190 RedAO= T EigKep= 2.66D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 197 197 197 197 197 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 1 1 -554.104858540427 -554.104858540 1 5.524700416852e+02 -2.041755705302e+03 5.726314718219e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887355300 LenY= 1887316050 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= 13. Will process 14 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111 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. 4043 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=172826080. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1887436800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 1.17D-14 2.38D-09 XBig12= 1.93D+01 1.10D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 1.17D-14 2.38D-09 XBig12= 1.72D+00 3.22D-01. 39 vectors produced by pass 2 Test12= 1.17D-14 2.38D-09 XBig12= 2.76D-02 2.58D-02. 39 vectors produced by pass 3 Test12= 1.17D-14 2.38D-09 XBig12= 1.02D-04 1.47D-03. 39 vectors produced by pass 4 Test12= 1.17D-14 2.38D-09 XBig12= 1.89D-07 4.98D-05. 31 vectors produced by pass 5 Test12= 1.17D-14 2.38D-09 XBig12= 2.02D-10 2.10D-06. 6 vectors produced by pass 6 Test12= 1.17D-14 2.38D-09 XBig12= 1.48D-13 4.99D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 232 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 38.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 44.744 -0.003 37.193 0.001 0.574 34.720 51.586 -0.005 42.948 0.001 0.485 43.919 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1668.900S Fri Sep 30 08:10:15 2022 -24.65612 -24.64801 -24.64800 -19.19788 -19.17669 -19.17666 -6.87487 -1.21175 -1.16846 -1.16718 -1.09683 -1.06666 -1.06198 -0.61607 -0.58980 -0.58439 -0.58222 -0.53473 -0.51356 -0.50603 -0.46448 -0.44470 -0.43483 -0.42497 -0.41621 -0.39581 -0.39368 -0.38356 -0.37666 -0.36861 -0.36611 -0.02769 -0.00572 0.03576 0.04492 0.07007 0.08194 0.09479 0.10848 0.11974 0.12671 0.13876 0.14638 0.15637 0.15681 0.18942 0.20401 0.20781 0.21200 0.23422 0.23904 0.24637 0.25086 0.25666 0.26935 0.28061 0.28246 0.32057 0.32308 0.33099 0.34335 0.34643 0.36643 0.37298 0.38105 0.42015 0.42756 0.45314 0.45924 0.47606 0.49755 0.50372 0.50955 0.52005 0.57384 0.57948 0.61686 0.61698 0.74044 0.89679 0.91974 0.92644 0.94589 0.96126 0.96227 0.98804 1.02207 1.03308 1.05070 1.09714 1.20801 1.21116 1.23913 1.27298 1.28395 1.28472 1.31546 1.33645 1.36266 1.37173 1.38015 1.38058 1.39730 1.40433 1.44064 1.44618 1.46783 1.49082 1.55743 1.57480 1.58802 1.66954 1.67896 1.68481 1.71299 1.79790 1.93925 1.94581 1.96144 1.98474 2.02039 2.03590 2.04797 2.19866 2.21559 2.22346 2.28092 2.34736 2.42583 2.49776 2.57289 2.59719 2.60642 2.72608 2.81137 3.05137 3.08259 3.09429 3.13758 3.21530 3.23373 3.26824 3.27554 3.32739 3.63304 3.65536 3.69349 3.76824 3.78878 3.79719 3.80394 3.82654 3.83146 3.83245 3.85130 3.87770 3.88663 3.96553 3.99652 4.06863 4.25624 4.26647 4.37419 4.62633 4.63994 4.97567 4.97870 5.07881 5.31852 5.33054 5.34374 5.57316 5.57669 5.60582 6.30492 6.30942 6.30979 6.36465 6.42140 6.43612 6.45842 6.58440 6.60405 14.54005 49.81797 49.84279 49.93348 66.82238 66.82309 66.85568 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 B F F F O H H H O H H O H 0.805503 -0.420648 -0.298952 -0.298613 -0.671136 0.421035 0.421224 0.284922 -0.547799 0.284958 0.283613 -0.547653 0.283545 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 9 12 B F F F O O O 0.805503 -0.420648 -0.298952 -0.298613 0.171123 0.020773 0.020813 0.00000 -1.28395143e-03 1.19731534e+00 2.06085095e-02 4.47436590e+01 -2.70470582e-03 3.71933786e+01 1.30050577e-03 5.73759787e-01 3.47204092e+01 -6.4353 -5.5945 -0.0003 0.0009 0.0014 6.9729 43.3605 52.2215 92.4285 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 43.3316 52.2203 92.4243 103.7283 164.1027 204.9642 225.9850 228.0759 327.9280 341.4263 355.4501 416.3290 467.5041 473.4364 495.2951 497.1522 534.0139 683.1578 797.3281 844.4690 1035.1038 1097.5901 1185.2768 1314.1274 1631.6625 1637.4462 1693.7445 3259.2762 3276.9590 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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) 0 1-A -554.1048585 2.286E-9 1.399E-5 0.0883337 0.0994463 -554.0054123 -554.0044681 -554.0533555 9.6423935,-8.3343729,-1.3080206,-0.0070887,0.0010569,-0.3836446 C01 [X(B1F3H6O3)] -0.0014369 1.1966283 0.0454873 1.9089363 0.0000462 0.0000174 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-0.7514645 -0.2341866 -0.0668818 -0.2303654 -0.5893939 -0.0878438 -0.1128673 -0.1200969 -0.5632007 0.2899122 0.0554888 -0.0052503 0.0853188 0.3141474 0.009604 -0.0356498 0.0154242 0.3110702 44.7436597|-0.0017292|37.1684668|0.0007944|0.6246478|34.7453204 0.000010302 -0.000038265 0.000023916 -0.000000974 0.000003219 -0.000004088 -0.000016262 0.000008959 -0.000002636 0.000011100 0.000008648 -0.000003291 -0.000004077 0.000005762 0.000007860 -0.000017540 0.000011863 -0.000014989 0.000017765 0.000008282 -0.000019797 0.000014962 0.000012391 -0.000000981 0.000024884 -0.000013279 0.000015893 -0.000013303 0.000012837 -0.000002040 0.000000211 -0.000002296 -0.000008174 -0.000030179 -0.000020384 0.000012094 0.000003112 0.000002261 -0.000003766 115.80440959999997 AuxInfo=1/0/N:1;2;3;4;5;9;12;6;7;8;10;11;13/rA:13nB0F0F0F0O0H0H0H0O0H0H0O0H0/rB:;;;;;;;;;;;;/rC:.0002,-.8106,.0194;-.0008,-.1337,1.2626;1.1636,-1.5016,-.1819;-1.1619,-1.5033,-.1831;0,.3626,-1.057;-.8065,.9143,-.8691;.8059,.915,-.8685;1.8882,1.1289,.8982;-2.1109,1.5205,.042;-1.8889,1.1265,.8978;-2.9811,1.1756,-.1863;2.1104,1.5215,.0419;2.9795,1.1741,-.1868; Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 33 C1[X(BF3H6O3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 115.80440959999997 AuxInfo=1/0/N:1;2;3;4;5;9;12;6;7;8;10;11;13/rA:13nB0F0F0F0O0H0H0H0O0H0H0O0H0/rB:;;;;;;;;;;;;/rC:.0002,-.8106,.0194;-.0008,-.1337,1.2626;1.1636,-1.5016,-.1819;-1.1619,-1.5033,-.1831;0,.3626,-1.057;-.8065,.9143,-.8691;.8059,.915,-.8685;1.8882,1.1289,.8982;-2.1109,1.5205,.042;-1.8889,1.1265,.8978;-2.9811,1.1756,-.1863;2.1104,1.5215,.0419;2.9795,1.1741,-.1868; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/3H2O/3Agua-BF3/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 3Agua-BF3/ CONF1 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 11 19 19 19 16 1 1 1 16 1 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 0 1 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 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 197 A 190 A 190 300 197 31 31 362.5613859416 13 13 13 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) -0.0120526873 0.000000 1.415517 0.000000 1.368007 2.305167 0.000000 1.367954 2.305173 2.325535 0.000000 1.592184 2.372032 2.365309 2.365368 0.000000 2.101383 2.508268 3.192206 2.538028 0.995092 0.000000 2.101344 2.508449 2.537602 3.192242 0.995121 1.612441 0.000000 2.845777 2.301144 2.934492 4.171393 2.824021 3.229640 2.082851 0.000000 3.145042 2.945873 4.461522 3.177128 2.646551 1.702593 3.115002 4.108336 0.000000 2.844751 2.299077 4.170156 2.934678 2.823528 2.082834 3.228980 3.777012 0.967879 0.000000 3.588246 3.563040 4.934129 3.238123 3.210264 2.294149 3.856767 4.988766 0.963533 1.539672 0.000000 3.145206 2.947385 3.175787 4.461828 2.646591 3.115595 1.702444 0.967869 4.221249 4.108838 5.108313 0.000000 3.585832 3.562805 3.233720 4.931543 3.208387 3.855843 2.292747 1.539563 5.107317 4.987974 5.960644 0.963547 0.000000 BF3H6O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 115.80440959999997 AuxInfo=1/0/N:1;2;3;4;5;9;12;6;7;8;10;11;13/rA:13nB0F0F0F0O0H0H0H0O0H0H0O0H0/rB:;;;;;;;;;;;;/rC:.0001,-.8322,.0355;-.0009,-.1295,1.2643;1.1634,-1.5273,-.1514;-1.1621,-1.5287,-.1526;0,.3184,-1.065;-.8064,.874,-.8887;.806,.8746,-.8881;1.8882,1.125,.8738;-2.1107,1.4992,.0096;-1.8888,1.123,.8733;-2.981,1.1497,-.2116;2.1105,1.4997,.0095;2.9797,1.1474,-.2118; 2.2098734 1.8519580 1.2750329 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= 190 RedAO= T EigKep= 2.66D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 197 197 197 197 197 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 1 1 -554.104858540420 -554.104858540 1 5.524700370017e+02 -2.041755704143e+03 5.726314753464e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887355300 LenY= 1887316050 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. PT64.800S Fri Sep 30 08:10:27 2022 -24.65612 -24.64801 -24.64800 -19.19788 -19.17669 -19.17666 -6.87487 -1.21175 -1.16846 -1.16718 -1.09683 -1.06666 -1.06198 -0.61607 -0.58980 -0.58439 -0.58222 -0.53473 -0.51356 -0.50603 -0.46448 -0.44470 -0.43483 -0.42497 -0.41621 -0.39581 -0.39368 -0.38356 -0.37666 -0.36861 -0.36611 -0.02769 -0.00572 0.03576 0.04492 0.07007 0.08194 0.09479 0.10848 0.11974 0.12671 0.13876 0.14638 0.15637 0.15681 0.18942 0.20401 0.20781 0.21200 0.23422 0.23904 0.24637 0.25086 0.25666 0.26935 0.28061 0.28246 0.32057 0.32308 0.33099 0.34335 0.34643 0.36643 0.37298 0.38105 0.42015 0.42756 0.45314 0.45924 0.47606 0.49755 0.50372 0.50955 0.52005 0.57384 0.57948 0.61686 0.61698 0.74044 0.89679 0.91974 0.92644 0.94589 0.96126 0.96227 0.98804 1.02207 1.03308 1.05070 1.09714 1.20801 1.21116 1.23913 1.27298 1.28395 1.28472 1.31546 1.33645 1.36266 1.37173 1.38015 1.38058 1.39730 1.40433 1.44064 1.44618 1.46783 1.49082 1.55743 1.57480 1.58802 1.66954 1.67896 1.68481 1.71299 1.79790 1.93925 1.94581 1.96144 1.98474 2.02039 2.03590 2.04797 2.19866 2.21559 2.22346 2.28092 2.34736 2.42583 2.49776 2.57289 2.59719 2.60642 2.72608 2.81137 3.05137 3.08259 3.09429 3.13758 3.21530 3.23373 3.26824 3.27554 3.32739 3.63304 3.65536 3.69349 3.76824 3.78878 3.79719 3.80394 3.82654 3.83146 3.83245 3.85130 3.87770 3.88663 3.96553 3.99652 4.06863 4.25624 4.26647 4.37419 4.62633 4.63994 4.97567 4.97870 5.07881 5.31852 5.33054 5.34374 5.57316 5.57669 5.60582 6.30492 6.30942 6.30979 6.36465 6.42140 6.43612 6.45842 6.58440 6.60405 14.54005 49.81797 49.84279 49.93348 66.82238 66.82309 66.85568 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 B F F F O H H H O H H O H 0.805503 -0.420648 -0.298952 -0.298613 -0.671136 0.421035 0.421224 0.284922 -0.547799 0.284958 0.283613 -0.547653 0.283545 -0.00000 -0.0033 3.0433 0.0524 3.0437 -25.7745 -49.9712 -40.4858 -0.0126 0.0022 -0.3192 12.9693 -11.2274 -1.7420 -0.0126 0.0022 -0.3192 -0.0824 -12.7063 3.1091 -0.0260 13.4465 0.6900 0.0055 3.1276 2.1679 0.0163 -287.2355 -432.4130 -138.2098 -0.2126 -0.0023 -0.0712 -2.3914 0.0115 3.2946 -173.6501 -91.3233 -78.9488 -3.3062 0.0246 0.0062 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS22 LAMSABHI 30-Sep-2022 0 Wavefunction 3Agua-BF3/ CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-554.1048585 RMSD=2.073e-09 Dipole=-0.0014369,1.1966279,0.0454873 Quadrupole=9.6423934,-8.3343716,-1.3080217,-0.0070884,0.0010567,-0.383644 PG=C01 [X(B1F3H6O3)] 0 0.0002080514 -0.8106368285 0.019449653 0 -0.0008388623 -0.1336595818 1.2625861998 0 1.1636021677 -1.501574433 -0.1819484514 0 -1.1619321517 -1.5032528055 -0.1830622785 0 -0.0000320729 0.3625582365 -1.0569621968 0 -0.8065446966 0.9143231416 -0.8690747314 0 0.8058961626 0.9150473352 -0.8685417666 0 1.8881514598 1.1289455691 0.8981613279 0 -2.1108700382 1.5204849835 0.0420374825 0 -1.8888594797 1.1265182923 0.8977773461 0 -2.9810964328 1.1755667852 -0.1862905489 0 2.1103793166 1.5215285502 0.041852753 0 2.9795478123 1.1741058009 -0.1867664953 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 33 C1[X(BF3H6O3)] 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 0 115.80440959999997 AuxInfo=1/0/N:1;2;3;4;5;9;12;6;7;8;10;11;13/rA:13nB0F0F0F0O0H0H0H0O0H0H0O0H0/rB:;;;;;;;;;;;;/rC:.0002,-.8106,.0194;-.0008,-.1337,1.2626;1.1636,-1.5016,-.1819;-1.1619,-1.5033,-.1831;0,.3626,-1.057;-.8065,.9143,-.8691;.8059,.915,-.8685;1.8882,1.1289,.8982;-2.1109,1.5205,.042;-1.8889,1.1265,.8978;-2.9811,1.1756,-.1863;2.1104,1.5215,.0419;2.9795,1.1741,-.1868; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/3H2O/3Agua-BF3/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 3Agua-BF3/ CONF1 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 11 19 19 19 16 1 1 1 16 1 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 0 1 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 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 197 A 190 A 190 300 197 31 31 362.5613859416 13 13 13 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) -0.0120526873 0.000000 1.415517 0.000000 1.368007 2.305167 0.000000 1.367954 2.305173 2.325535 0.000000 1.592184 2.372032 2.365309 2.365368 0.000000 2.101383 2.508268 3.192206 2.538028 0.995092 0.000000 2.101344 2.508449 2.537602 3.192242 0.995121 1.612441 0.000000 2.845777 2.301144 2.934492 4.171393 2.824021 3.229640 2.082851 0.000000 3.145042 2.945873 4.461522 3.177128 2.646551 1.702593 3.115002 4.108336 0.000000 2.844751 2.299077 4.170156 2.934678 2.823528 2.082834 3.228980 3.777012 0.967879 0.000000 3.588246 3.563040 4.934129 3.238123 3.210264 2.294149 3.856767 4.988766 0.963533 1.539672 0.000000 3.145206 2.947385 3.175787 4.461828 2.646591 3.115595 1.702444 0.967869 4.221249 4.108838 5.108313 0.000000 3.585832 3.562805 3.233720 4.931543 3.208387 3.855843 2.292747 1.539563 5.107317 4.987974 5.960644 0.963547 0.000000 BF3H6O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 115.80440959999997 AuxInfo=1/0/N:1;2;3;4;5;9;12;6;7;8;10;11;13/rA:13nB0F0F0F0O0H0H0H0O0H0H0O0H0/rB:;;;;;;;;;;;;/rC:.0001,-.8322,.0355;-.0009,-.1295,1.2643;1.1634,-1.5273,-.1514;-1.1621,-1.5287,-.1526;0,.3184,-1.065;-.8064,.874,-.8887;.806,.8746,-.8881;1.8882,1.125,.8738;-2.1107,1.4992,.0096;-1.8888,1.123,.8733;-2.981,1.1497,-.2116;2.1105,1.4997,.0095;2.9797,1.1474,-.2118; 2.2098734 1.8519580 1.2750329 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= 190 RedAO= T EigKep= 2.66D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 197 197 197 197 197 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 1 1 -554.104858540421 -554.104858540 1 5.524700370017e+02 -2.041755704143e+03 5.726314753464e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887355300 LenY= 1887316050 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 8.1115 152.85 0.0416 0.000 30 33 0.25906 31 32 0.64980 -553.806766783 2 Singlet-A 8.2029 151.15 0.0891 0.000 30 32 0.63021 31 33 0.30428 3 Singlet-A 8.6589 143.19 0.0021 0.000 29 32 0.70068 4 Singlet-A 8.7443 141.79 0.0301 0.000 28 32 0.65213 30 32 -0.15400 31 33 0.20683 5 Singlet-A 8.9935 137.86 0.0038 0.000 26 32 0.10242 28 32 -0.25492 30 32 -0.27528 31 33 0.58135 6 Singlet-A 9.0341 137.24 0.0000 0.000 30 33 0.64752 31 32 -0.26512 7 Singlet-A 9.1453 135.57 0.0014 0.000 27 32 0.69815 8 Singlet-A 9.1747 135.14 0.0206 0.000 26 32 0.67458 29 33 0.16281 9 Singlet-A 9.3404 132.74 0.0003 0.000 25 32 0.10465 26 32 -0.15386 29 33 0.67597 10 Singlet-A 9.4426 131.30 0.0000 0.000 28 33 0.69986 11 Singlet-A 9.7589 127.05 0.0135 0.000 25 32 0.51420 27 33 -0.46218 12 Singlet-A 9.7909 126.63 0.0001 0.000 24 32 -0.32125 26 33 0.61351 13 Singlet-A 9.8254 126.19 0.0144 0.000 23 32 0.14119 25 32 0.46016 27 33 0.50279 14 Singlet-A 9.9719 124.33 0.0089 0.000 24 32 0.59272 26 33 0.33143 31 34 -0.12771 15 Singlet-A 10.0684 123.14 0.0154 0.000 22 33 0.11863 23 32 0.54729 27 33 -0.14576 28 34 0.11326 30 34 -0.36190 16 Singlet-A 10.0728 123.09 0.0082 0.000 24 32 0.14365 30 38 -0.13510 31 34 0.65888 17 Singlet-A 10.1595 122.04 0.0050 0.000 23 32 0.34863 30 34 0.56629 31 38 -0.13442 18 Singlet-A 10.2801 120.61 0.1382 0.000 22 32 0.57204 23 33 0.23587 25 33 0.27543 19 Singlet-A 10.3989 119.23 0.0000 0.000 22 32 0.12444 24 32 -0.10009 25 33 -0.22227 29 34 0.64139 20 Singlet-A 10.4055 119.15 0.0036 0.000 22 32 -0.22940 25 33 0.57679 29 34 0.24647 29 35 -0.17104 PT1721.800S Fri Sep 30 08:14:05 2022 -24.65612 -24.64801 -24.64800 -19.19788 -19.17669 -19.17666 -6.87487 -1.21175 -1.16846 -1.16718 -1.09683 -1.06666 -1.06198 -0.61607 -0.58980 -0.58439 -0.58222 -0.53473 -0.51356 -0.50603 -0.46448 -0.44470 -0.43483 -0.42497 -0.41621 -0.39581 -0.39368 -0.38356 -0.37666 -0.36861 -0.36611 -0.02769 -0.00572 0.03576 0.04492 0.07007 0.08194 0.09479 0.10848 0.11974 0.12671 0.13876 0.14638 0.15637 0.15681 0.18942 0.20401 0.20781 0.21200 0.23422 0.23904 0.24637 0.25086 0.25666 0.26935 0.28061 0.28246 0.32057 0.32308 0.33099 0.34335 0.34643 0.36643 0.37298 0.38105 0.42015 0.42756 0.45314 0.45924 0.47606 0.49755 0.50372 0.50955 0.52005 0.57384 0.57948 0.61686 0.61698 0.74044 0.89679 0.91974 0.92644 0.94589 0.96126 0.96227 0.98804 1.02207 1.03308 1.05070 1.09714 1.20801 1.21116 1.23913 1.27298 1.28395 1.28472 1.31546 1.33645 1.36266 1.37173 1.38015 1.38058 1.39730 1.40433 1.44064 1.44618 1.46783 1.49082 1.55743 1.57480 1.58802 1.66954 1.67896 1.68481 1.71299 1.79790 1.93925 1.94581 1.96144 1.98474 2.02039 2.03590 2.04797 2.19866 2.21559 2.22346 2.28092 2.34736 2.42583 2.49776 2.57289 2.59719 2.60642 2.72608 2.81137 3.05137 3.08259 3.09429 3.13758 3.21530 3.23373 3.26824 3.27554 3.32739 3.63304 3.65536 3.69349 3.76824 3.78878 3.79719 3.80394 3.82654 3.83146 3.83245 3.85130 3.87770 3.88663 3.96553 3.99652 4.06863 4.25624 4.26647 4.37419 4.62633 4.63994 4.97567 4.97870 5.07881 5.31852 5.33054 5.34374 5.57316 5.57669 5.60582 6.30492 6.30942 6.30979 6.36465 6.42140 6.43612 6.45842 6.58440 6.60405 14.54005 49.81797 49.84279 49.93348 66.82238 66.82309 66.85568 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 B F F F O H H H O H H O H 0.805503 -0.420648 -0.298952 -0.298613 -0.671136 0.421035 0.421224 0.284922 -0.547799 0.284958 0.283613 -0.547653 0.283545 0.00000 -0.0033 3.0433 0.0524 3.0437 -25.7745 -49.9712 -40.4858 -0.0126 0.0022 -0.3192 12.9693 -11.2274 -1.7420 -0.0126 0.0022 -0.3192 -0.0824 -12.7063 3.1091 -0.0260 13.4465 0.6900 0.0055 3.1276 2.1679 0.0163 -287.2355 -432.4130 -138.2098 -0.2126 -0.0023 -0.0712 -2.3914 0.0115 3.2946 -173.6501 -91.3233 -78.9488 -3.3062 0.0246 0.0062 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS22 LAMSABHI 30-Sep-2022 0 Electronic spectrum 3Agua-BF3/ CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-554.1048585 RMSD=2.073e-09 PG=C01 [X(B1F3H6O3)] 0 0.0002080514 -0.8106368285 0.019449653 0 -0.0008388623 -0.1336595818 1.2625861998 0 1.1636021677 -1.501574433 -0.1819484514 0 -1.1619321517 -1.5032528055 -0.1830622785 0 -0.0000320729 0.3625582365 -1.0569621968 0 -0.8065446966 0.9143231416 -0.8690747314 0 0.8058961626 0.9150473352 -0.8685417666 0 1.8881514598 1.1289455691 0.8981613279 0 -2.1108700382 1.5204849835 0.0420374825 0 -1.8888594797 1.1265182923 0.8977773461 0 -2.9810964328 1.1755667852 -0.1862905489 0 2.1103793166 1.5215285502 0.041852753 0 2.9795478123 1.1741058009 -0.1867664953 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 33 C1[X(BF3H6O3)] 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 0 115.80440959999997 AuxInfo=1/0/N:1;2;3;4;5;9;12;6;7;8;10;11;13/rA:13nB0F0F0F0O0H0H0H0O0H0H0O0H0/rB:;;;;;;;;;;;;/rC:.0002,-.8106,.0194;-.0008,-.1337,1.2626;1.1636,-1.5016,-.1819;-1.1619,-1.5033,-.1831;0,.3626,-1.057;-.8065,.9143,-.8691;.8059,.915,-.8685;1.8882,1.1289,.8982;-2.1109,1.5205,.042;-1.8889,1.1265,.8978;-2.9811,1.1756,-.1863;2.1104,1.5215,.0419;2.9795,1.1741,-.1868; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/3H2O/3Agua-BF3/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 3Agua-BF3/ CONF1 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 11 19 19 19 16 1 1 1 16 1 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 0 1 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 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 369 A 327 A 327 472 369 31 31 362.5613859416 13 13 13 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) -0.0120526873 0.000000 1.415517 0.000000 1.368007 2.305167 0.000000 1.367954 2.305173 2.325535 0.000000 1.592184 2.372032 2.365309 2.365368 0.000000 2.101383 2.508268 3.192206 2.538028 0.995092 0.000000 2.101344 2.508449 2.537602 3.192242 0.995121 1.612441 0.000000 2.845777 2.301144 2.934492 4.171393 2.824021 3.229640 2.082851 0.000000 3.145042 2.945873 4.461522 3.177128 2.646551 1.702593 3.115002 4.108336 0.000000 2.844751 2.299077 4.170156 2.934678 2.823528 2.082834 3.228980 3.777012 0.967879 0.000000 3.588246 3.563040 4.934129 3.238123 3.210264 2.294149 3.856767 4.988766 0.963533 1.539672 0.000000 3.145206 2.947385 3.175787 4.461828 2.646591 3.115595 1.702444 0.967869 4.221249 4.108838 5.108313 0.000000 3.585832 3.562805 3.233720 4.931543 3.208387 3.855843 2.292747 1.539563 5.107317 4.987974 5.960644 0.963547 0.000000 BF3H6O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 115.80440959999997 AuxInfo=1/0/N:1;2;3;4;5;9;12;6;7;8;10;11;13/rA:13nB0F0F0F0O0H0H0H0O0H0H0O0H0/rB:;;;;;;;;;;;;/rC:.0001,-.8322,.0355;-.0009,-.1295,1.2643;1.1634,-1.5273,-.1514;-1.1621,-1.5287,-.1526;0,.3184,-1.065;-.8064,.874,-.8887;.806,.8746,-.8881;1.8882,1.125,.8738;-2.1107,1.4992,.0096;-1.8888,1.123,.8733;-2.981,1.1497,-.2116;2.1105,1.4997,.0095;2.9797,1.1474,-.2118; 2.2098734 1.8519580 1.2750329 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= 327 RedAO= T EigKep= 6.39D-05 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 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= 369 369 369 369 369 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 1 1 -554.107209115848 -554.122858558086 -0.015649442238 -554.138609940404 -0.015751382318 -554.138850837270 -0.000240896866 -554.138865681044 -0.000014843774 -554.138866562861 -0.000000881816 -554.138866641733 -0.000000078873 -554.138866651089 -0.000000009356 -554.138866651110 -0.000000000022 -554.138866651 9 5.523687394642e+02 -2.041909608740e+03 5.728526693702e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887158024 LenY= 1887021422 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. PT756.700S Fri Sep 30 08:15:43 2022 -24.65288 -24.64507 -24.64505 -19.19457 -19.17533 -19.17530 -6.86319 -1.20638 -1.16378 -1.16259 -1.09296 -1.06382 -1.05898 -0.61219 -0.58574 -0.58118 -0.57941 -0.53057 -0.50932 -0.50202 -0.46288 -0.44421 -0.43359 -0.42222 -0.41388 -0.39414 -0.39162 -0.38198 -0.37498 -0.36781 -0.36537 -0.02738 -0.00553 0.03438 0.04441 0.06801 0.08088 0.09305 0.10621 0.11690 0.12234 0.13746 0.14462 0.15280 0.15610 0.18683 0.19165 0.19785 0.21207 0.22184 0.23127 0.24230 0.24642 0.25223 0.25761 0.27337 0.27385 0.30223 0.30911 0.32294 0.32977 0.33293 0.36244 0.36267 0.37738 0.39658 0.40671 0.41631 0.42606 0.44735 0.45706 0.46235 0.47223 0.48552 0.50316 0.51327 0.52543 0.53717 0.56604 0.56742 0.59053 0.61359 0.63167 0.64592 0.67604 0.67683 0.68080 0.74838 0.77902 0.79538 0.81400 0.83486 0.85801 0.86898 0.89663 0.91239 0.95396 0.96299 0.98553 0.99485 1.00697 1.02249 1.03862 1.04022 1.06509 1.06665 1.10538 1.12444 1.12597 1.13458 1.15262 1.16476 1.19312 1.19456 1.22052 1.23529 1.24992 1.28155 1.31492 1.31890 1.32897 1.33440 1.35032 1.35575 1.37340 1.38204 1.39501 1.40433 1.42331 1.42649 1.45345 1.45485 1.47325 1.50027 1.53304 1.53356 1.55133 1.57068 1.59960 1.60167 1.61661 1.64637 1.65232 1.65730 1.69261 1.71685 1.73600 1.74360 1.76154 1.77439 1.88053 1.92897 1.98674 2.02987 2.05054 2.07156 2.17011 2.17685 2.24586 2.31563 2.34305 2.45599 2.51594 2.56104 2.64284 2.65536 2.67813 2.70496 2.73578 2.78102 2.79060 2.83591 2.93474 3.01700 3.07321 3.09226 3.14030 3.24086 3.25446 3.28610 3.30331 3.33332 3.34515 3.35363 3.39587 3.46895 3.47735 3.49652 3.51177 3.56935 3.63658 3.65989 3.69430 3.70007 3.85843 3.99041 4.01259 4.07091 4.08106 4.15842 4.18333 4.25193 4.26513 4.32567 4.53833 4.54065 4.61377 4.62535 4.62807 4.65870 4.68742 4.69030 4.71070 4.71805 4.72441 4.73345 4.75902 4.75968 4.80691 4.81127 4.87679 4.90774 4.93827 4.94229 4.94693 4.94764 4.99534 5.01622 5.02399 5.07538 5.11372 5.14503 5.15239 5.20605 5.21132 5.22563 5.24130 5.32457 5.35099 5.36771 5.36790 5.43375 5.47983 5.53933 5.54834 5.57020 5.58977 5.65248 5.70860 5.71922 5.75224 5.77256 5.81849 6.06552 6.37981 6.38907 6.46772 6.48080 6.54384 6.55229 6.64205 6.64602 6.64759 6.65109 6.65494 6.68350 6.71435 6.74980 6.75422 6.87484 6.87527 6.90675 6.91203 6.94345 6.95040 6.95313 6.97137 6.98110 7.06085 7.13098 7.19132 7.24558 7.29880 7.33721 7.44262 7.47001 7.54083 7.58846 7.96093 7.98127 14.34023 14.34161 14.35011 14.35299 14.39574 14.41845 14.46688 14.46858 14.52568 14.64006 14.64196 14.77758 14.97371 15.03243 15.03787 16.03781 19.32486 19.33761 19.36148 19.36460 19.36500 19.37204 19.38892 19.41258 19.44049 19.44889 19.45460 19.50612 19.58852 19.60079 19.61565 49.94519 49.95863 50.07268 67.02209 67.06064 67.09159 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 B F F F O H H H O H H O H 1.107098 -0.459112 -0.335720 -0.335647 -0.848573 0.438664 0.438888 0.296817 -0.536426 0.297002 0.236631 -0.536339 0.236717 -0.00000 -0.0030 3.1321 -0.0173 3.1321 -26.0823 -49.0438 -40.2067 -0.0120 0.0021 -0.4175 12.3619 -10.5995 -1.7624 -0.0120 0.0021 -0.4175 -0.0793 -11.1488 3.0924 -0.0239 13.5138 0.0898 0.0055 2.8944 1.9025 0.0160 -293.0726 -425.4114 -137.3888 -0.2068 -0.0020 -0.0650 -2.9179 0.0115 3.2537 -171.0279 -91.7606 -78.9401 -4.1962 0.0241 0.0065 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS22 LAMSABHI 30-Sep-2022 0 Single Point 3Agua-BF3/ CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-554.1388667 RMSD=9.469e-09 Dipole=-0.0013209,1.2321348,0.0187948 Quadrupole=9.1908037,-7.8647329,-1.3260708,-0.0067326,0.0010514,-0.44661 PG=C01 [X(B1F3H6O3)] 0 0.0002080514 -0.8106368285 0.019449653 0 -0.0008388623 -0.1336595818 1.2625861998 0 1.1636021677 -1.501574433 -0.1819484514 0 -1.1619321517 -1.5032528055 -0.1830622785 0 -0.0000320729 0.3625582365 -1.0569621968 0 -0.8065446966 0.9143231416 -0.8690747314 0 0.8058961626 0.9150473352 -0.8685417666 0 1.8881514598 1.1289455691 0.8981613279 0 -2.1108700382 1.5204849835 0.0420374825 0 -1.8888594797 1.1265182923 0.8977773461 0 -2.9810964328 1.1755667852 -0.1862905489 0 2.1103793166 1.5215285502 0.041852753 0 2.9795478123 1.1741058009 -0.1867664953