Gaussian 16 GINC-DEPAZ16 LAMSABHI Optimization 8h2O-BF3/ CONF104 gas EM64L-G16RevC.01 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 56 56 360 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(BF3H16O8)] C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 195.8014096 0 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6979,-1.2783,-.401;1.7708,-.6625,-1.0368;-.485,-.927,-1.1226;.8087,-2.6389,-.3507;.6117,-.7533,.9973;.0162,-1.3129,1.6071;.3831,.2811,1.1628;-2.1421,1.6406,-.6686;-1.2155,1.5817,-2.9436;.0164,1.5848,1.4124;.4994,2.2041,.7937;-1.0758,-2.0555,2.3877;-.9556,-3.0053,2.3147;-.9284,1.6798,1.2055;-1.8841,-1.8343,1.8664;-2.5648,1.541,.2087;-3.2162,2.2402,.2878;-.9657,1.5643,-2.0177;-.6599,.6579,-1.8372;-2.9979,-1.2936,.6606;-2.9756,-.325,.6042;-2.586,-1.5829,-.1583;3.5416,1.5039,-.4155;3.1399,.6571,-.6462;3.8689,1.3923,.4792;1.2559,3.0163,-.3896;2.137,2.593,-.4587;.7752,2.7625,-1.1848; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5084057/Gau-9398.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5084057/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF104/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 8h2O-BF3/ CONF104 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 3 5 5 6 7 8 8 9 10 10 11 12 12 14 15 16 18 20 20 23 23 23 26 26 2 3 4 5 19 6 7 12 10 16 18 18 11 14 26 13 15 16 20 17 19 21 22 24 25 27 27 28 1.3908 1.4295 1.366 1.4961 1.7473 1.0196 1.0722 1.534 1.377 0.9789 1.7916 0.9592 0.9999 0.9719 1.6224 0.9602 0.9869 1.9211 1.7283 0.9589 0.9734 0.9705 0.9612 0.9652 0.9592 1.7779 0.9799 0.9632 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 2 2 2 3 3 4 1 1 1 6 16 7 7 11 6 6 13 10 8 8 14 8 8 9 3 15 15 21 24 24 25 11 11 27 1 1 1 1 1 1 3 5 5 5 8 10 10 10 12 12 12 14 16 16 16 18 18 18 19 20 20 20 23 23 23 26 26 26 3 4 5 4 5 5 19 6 7 7 18 11 14 14 13 15 15 16 14 17 17 9 19 19 18 21 22 22 25 27 27 27 28 28 107.3829 113.2809 108.4448 109.2963 109.7429 108.6531 120.8095 113.5842 119.6771 108.2192 162.5679 110.2232 108.2282 106.0979 110.5537 101.8738 106.5002 158.6699 95.1501 107.0374 118.8913 123.7192 96.1043 106.1229 162.1391 109.7569 102.9504 103.9444 105.2378 101.7005 111.3122 104.7413 103.7385 106.0623 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 5 5 10 12 23 5 5 10 12 23 6 7 11 15 27 6 7 11 15 27 12 10 26 20 26 12 10 26 20 26 4 9 1 1 1 4 9 1 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 180.3071 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.6266 171.1898 165.3293 167.7873 190.4046 176.4184 176.6936 182.5053 174.6578 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 2 4 5 2 2 3 3 4 4 1 1 1 6 6 1 1 7 7 18 18 16 16 7 7 14 14 7 11 6 6 13 13 10 10 8 9 24 24 25 25 1 1 1 1 1 1 1 1 1 3 5 5 5 5 5 5 5 5 8 8 8 8 10 10 10 10 10 10 12 12 12 12 14 14 18 18 23 23 23 23 3 3 3 5 5 5 5 5 5 19 10 10 10 10 12 12 12 12 16 16 18 18 26 26 26 26 14 14 20 20 20 20 16 16 19 19 26 26 26 26 19 19 19 6 7 6 7 6 7 18 11 14 11 14 13 15 13 15 14 17 9 19 27 28 27 28 16 16 21 22 21 22 8 17 3 3 11 28 11 28 -35.8514 -159.1095 81.8324 -165.1345 64.9669 77.8453 -52.0532 -41.6077 -171.5062 -111.112 -43.9656 71.7677 -174.9771 -59.2438 48.7481 -62.8825 -179.6827 68.6867 32.6682 155.0117 154.4692 40.4437 -39.2387 70.4617 -153.5134 -43.813 -48.914 69.3697 -55.2475 52.572 -167.9619 -60.1424 -33.3247 -146.0143 1.7779 -125.9608 61.0682 -45.2366 -48.3849 -154.6897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 372 A 360 A 560 372 951.8888335030 28 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= 360 RedAO= T EigKep= 1.72D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 42 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00142 0.00189 0.00327 0.00404 0.00456 0.00548 0.00841 0.00946 0.01351 0.01424 0.01907 0.01928 0.02188 0.02582 0.02719 0.03006 0.03287 0.03457 0.03702 0.04313 0.04599 0.04648 0.05041 0.05139 0.05337 0.06151 0.06470 0.06677 0.06883 0.07083 0.07596 0.07884 0.08624 0.08923 0.09277 0.09927 0.10383 0.10882 0.11176 0.11635 0.12127 0.12541 0.13717 0.14943 0.15376 0.15950 0.17100 0.17293 0.18645 0.19284 0.20258 0.21849 0.22220 0.26558 0.30541 0.36117 0.36943 0.41666 0.44096 0.47592 0.49971 0.50450 0.50910 0.51340 0.51944 0.52647 0.53758 0.54828 0.55319 0.55452 0.55608 0.55680 0.55812 0.56645 0.73617 1.14122 2.58093 -9.05938800e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 2.63704 2.73972 2.58921 2.83612 3.31792 1.91324 1.98275 2.98409 2.73911 1.85170 3.45961 1.81897 1.87864 1.83892 3.20124 1.81848 1.86669 3.65018 3.29636 1.81857 1.84697 1.83878 1.82900 1.83401 1.81656 3.41128 1.84904 1.83097 1.88425 1.98961 1.89275 1.91214 1.88788 1.89476 2.34498 1.96836 2.03106 1.89818 2.75384 1.95741 1.93211 1.83069 2.03551 1.76719 1.87033 2.76165 1.71903 1.87111 2.12337 2.20172 1.75911 1.85918 2.83525 1.98342 1.77757 1.81050 1.85877 1.84521 2.21204 1.92187 1.80724 1.83459 3.15928 3.12852 3.01357 2.82285 2.87383 3.34604 3.08255 2.97614 3.25532 3.20369 -0.61572 -2.79161 1.42908 -2.83663 1.23542 1.40723 -0.80390 -0.66632 -2.87745 -1.79493 -0.68696 1.34618 -2.90964 -0.87651 0.98741 -1.00843 -3.08973 1.19761 0.68153 2.89809 2.55326 0.46143 -0.57714 1.34604 -2.60811 -0.68492 -1.14190 0.97292 -1.23029 0.64526 2.98079 -1.42684 -0.40222 -2.43250 -0.08109 -2.40363 0.63652 -1.22402 -1.50551 2.91713 0.00000 0.00004 -0.00001 -0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00005 0.00004 -0.00001 -0.00002 0.00005 -0.00002 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00005 0.00002 -0.00001 -0.00001 0.00000 -0.00007 0.00004 -0.00004 -0.00005 0.00005 -0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00002 0.00000 0.00001 -0.00000 0.00001 0.00003 0.00002 -0.00000 -0.00001 -0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00003 0.00000 0.00002 -0.00001 0.00001 -0.00003 -0.00000 0.00001 -0.00001 -0.00000 -0.00002 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00004 -0.00006 -0.00000 -0.00004 -0.00020 -0.00005 0.00006 0.00020 -0.00005 -0.00000 -0.00008 -0.00001 -0.00001 0.00000 0.00018 -0.00001 0.00002 -0.00009 -0.00029 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00034 -0.00001 -0.00001 0.00001 -0.00002 -0.00005 0.00002 0.00000 0.00004 0.00011 -0.00007 -0.00016 -0.00012 -0.00020 -0.00004 -0.00011 0.00005 0.00013 0.00033 0.00007 0.00010 0.00014 -0.00001 -0.00006 0.00033 -0.00006 0.00003 -0.00002 -0.00029 -0.00006 -0.00002 -0.00004 -0.00036 -0.00046 0.00013 -0.00012 -0.00003 0.00014 -0.00008 0.00018 -0.00009 0.00007 0.00010 -0.00000 -0.00009 -0.00001 0.00006 0.00037 0.00038 0.00032 -0.00025 0.00014 -0.00023 0.00015 -0.00028 0.00011 -0.00152 -0.00008 -0.00013 0.00027 0.00022 0.00092 0.00053 0.00054 0.00015 0.00041 0.00041 -0.00066 -0.00085 0.00042 0.00040 0.00053 0.00051 -0.00058 -0.00065 0.00011 -0.00002 -0.00021 -0.00035 0.00032 0.00026 0.00130 0.00093 -0.00058 -0.00049 0.00024 0.00033 -0.00002 0.00011 -0.00003 -0.00006 0.00037 -0.00004 -0.00002 0.00010 0.00000 0.00000 -0.00007 0.00000 0.00001 0.00001 -0.00007 -0.00000 -0.00004 -0.00016 0.00030 0.00000 -0.00001 0.00000 -0.00000 0.00002 0.00001 0.00004 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00005 0.00002 -0.00019 0.00007 0.00014 -0.00001 0.00004 -0.00010 0.00005 -0.00005 -0.00005 0.00005 0.00004 0.00000 0.00005 -0.00001 -0.00007 0.00002 -0.00001 -0.00001 0.00007 0.00004 0.00006 0.00002 -0.00002 -0.00017 -0.00028 -0.00020 0.00013 -0.00005 -0.00014 0.00012 -0.00011 -0.00010 0.00005 0.00003 -0.00001 -0.00008 0.00010 0.00004 -0.00019 -0.00020 -0.00021 0.00006 -0.00011 0.00010 -0.00007 0.00009 -0.00008 -0.00018 -0.00002 -0.00008 -0.00025 -0.00030 -0.00018 -0.00020 0.00003 0.00001 -0.00010 -0.00015 0.00009 0.00011 -0.00022 -0.00029 -0.00018 -0.00025 0.00042 0.00030 0.00006 0.00011 0.00011 0.00016 -0.00022 -0.00023 0.00038 0.00037 0.00033 0.00025 0.00078 0.00070 0.00002 0.00005 -0.00003 -0.00010 0.00017 -0.00010 0.00004 0.00030 -0.00005 0.00000 -0.00015 -0.00001 -0.00000 0.00001 0.00011 -0.00001 -0.00002 -0.00025 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00038 -0.00000 -0.00001 -0.00001 -0.00001 -0.00003 0.00004 -0.00005 0.00006 -0.00007 0.00000 -0.00002 -0.00014 -0.00016 -0.00013 -0.00006 0.00000 0.00009 0.00038 0.00011 0.00010 0.00019 -0.00002 -0.00013 0.00034 -0.00007 0.00001 0.00005 -0.00025 -0.00000 0.00000 -0.00006 -0.00053 -0.00074 -0.00006 0.00001 -0.00007 -0.00001 0.00003 0.00007 -0.00019 0.00012 0.00013 -0.00001 -0.00018 0.00008 0.00010 0.00018 0.00017 0.00011 -0.00018 0.00003 -0.00013 0.00008 -0.00018 0.00003 -0.00170 -0.00010 -0.00020 0.00003 -0.00007 0.00075 0.00033 0.00058 0.00016 0.00031 0.00026 -0.00057 -0.00074 0.00021 0.00011 0.00035 0.00026 -0.00016 -0.00035 0.00018 0.00009 -0.00010 -0.00019 0.00010 0.00003 0.00168 0.00131 -0.00025 -0.00023 0.00102 0.00103 2.63706 2.73977 2.58918 2.83602 3.31809 1.91314 1.98278 2.98439 2.73906 1.85170 3.45946 1.81896 1.87863 1.83893 3.20135 1.81847 1.86667 3.64993 3.29637 1.81858 1.84696 1.83879 1.82898 1.83402 1.81657 3.41166 1.84904 1.83096 1.88425 1.98960 1.89272 1.91218 1.88784 1.89482 2.34491 1.96836 2.03104 1.89804 2.75368 1.95728 1.93205 1.83070 2.03560 1.76757 1.87044 2.76175 1.71922 1.87110 2.12324 2.20207 1.75905 1.85920 2.83530 1.98317 1.77756 1.81050 1.85871 1.84468 2.21130 1.92180 1.80725 1.83452 3.15927 3.12856 3.01364 2.82266 2.87394 3.34618 3.08253 2.97596 3.25541 3.20379 -0.61554 -2.79144 1.42919 -2.83682 1.23545 1.40710 -0.80382 -0.66651 -2.87742 -1.79664 -0.68706 1.34598 -2.90961 -0.87658 0.98816 -1.00810 -3.08915 1.19777 0.68184 2.89834 2.55269 0.46069 -0.57694 1.34615 -2.60775 -0.68467 -1.14206 0.97257 -1.23011 0.64535 2.98069 -1.42703 -0.40212 -2.43246 -0.07941 -2.40232 0.63628 -1.22426 -1.50449 2.91816 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000018 0.001125 0.000309 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.252226e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 3 5 5 6 7 8 8 9 10 10 11 12 12 14 15 16 18 20 20 23 23 23 26 26 2 3 4 5 19 6 7 12 10 16 18 18 11 14 26 13 15 16 20 17 19 21 22 24 25 27 27 28 1.3955 1.4498 1.3702 1.5008 1.7558 1.0124 1.0492 1.5791 1.4495 0.9799 1.8307 0.9626 0.9941 0.9731 1.694 0.9623 0.9878 1.9316 1.7444 0.9623 0.9774 0.973 0.9679 0.9705 0.9613 1.8052 0.9785 0.9689 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 2 2 2 3 3 4 1 1 1 6 16 7 7 11 6 6 13 10 8 8 14 8 8 9 3 15 15 21 24 24 25 11 11 27 1 1 1 1 1 1 3 5 5 5 8 10 10 10 12 12 12 14 16 16 16 18 18 18 19 20 20 20 23 23 23 26 26 26 3 4 5 4 5 5 19 6 7 7 18 11 14 14 13 15 15 16 14 17 17 9 19 19 18 21 22 22 25 27 27 27 28 28 107.9598 113.9965 108.4468 109.5574 108.1677 108.5619 134.3577 112.7787 116.3711 108.7574 157.7831 112.1515 110.7015 104.8909 116.6261 101.2523 107.162 158.231 98.4931 107.207 121.6599 126.1495 100.7898 106.5233 162.4476 113.6418 101.8471 103.7339 106.4999 105.7225 126.7405 110.1148 103.5474 105.1144 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A35 A36 A37 A38 A39 A40 A41 A42 A43 5 5 10 12 23 5 5 10 12 6 7 11 15 27 6 7 11 15 12 10 26 20 26 12 10 26 20 4 9 1 1 1 4 9 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 181.0133 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.2511 172.6646 161.7373 164.6581 191.7141 176.6168 170.5203 186.5161 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 2 4 5 2 2 3 3 4 4 1 1 1 6 6 1 1 7 7 18 18 16 16 7 7 14 14 7 11 6 6 13 13 10 10 8 9 24 24 25 1 1 1 1 1 1 1 1 1 3 5 5 5 5 5 5 5 5 8 8 8 8 10 10 10 10 10 10 12 12 12 12 14 14 18 18 23 23 23 3 3 3 5 5 5 5 5 5 19 10 10 10 10 12 12 12 12 16 16 18 18 26 26 26 26 14 14 20 20 20 20 16 16 19 19 26 26 26 19 19 19 6 7 6 7 6 7 18 11 14 11 14 13 15 13 15 14 17 9 19 27 28 27 28 16 16 21 22 21 22 8 17 3 3 11 28 11 -35.2782 -159.9475 81.8804 -162.5272 70.7845 80.6285 -46.0598 -38.1774 -164.8657 -102.8422 -39.3597 77.1305 -166.7102 -50.2201 56.5746 -57.7787 -177.0286 68.6182 39.0488 166.0481 146.291 26.438 -33.0679 77.1224 -149.4336 -39.2433 -65.4258 55.744 -70.4904 36.9708 170.7868 -81.752 -23.0455 -139.3718 -4.646 -137.7177 36.4702 -70.1313 -86.2594 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0299651620 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6979,-1.2783,-.401;1.7708,-.6625,-1.0368;-.485,-.927,-1.1226;.8087,-2.6389,-.3507;.6116,-.7533,.9973;.0162,-1.3129,1.6071;.383,.2811,1.1628;-2.1421,1.6406,-.6686;-1.2155,1.5817,-2.9436;.0164,1.5848,1.4124;.4994,2.2042,.7937;-1.0758,-2.0555,2.3877;-.9557,-3.0053,2.3147;-.9284,1.6798,1.2055;-1.8841,-1.8343,1.8664;-2.5648,1.541,.2087;-3.2162,2.2402,.2878;-.9657,1.5643,-2.0176;-.6599,.6579,-1.8372;-2.9979,-1.2936,.6606;-2.9756,-.325,.6042;-2.586,-1.5829,-.1583;3.5416,1.5039,-.4155;3.1399,.6571,-.6462;3.8689,1.3923,.4792;1.2559,3.0163,-.3896;2.137,2.593,-.4587;.7752,2.7625,-1.1848; 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0.6316238 0.4974573 0.3673048 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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 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= 360 RedAO= T EigKep= 1.64D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 4.03391481e-01 1.45662713e+00 4.94480831e-01 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 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 0.001055952 -0.000457259 0.002471830 0.007439996 0.006090420 -0.001915771 -0.007977895 0.003601713 -0.000968242 0.000256659 -0.007881026 0.002062959 -0.000054632 0.000338357 0.002867464 0.002242542 0.001456952 -0.002801193 0.000846935 -0.003967590 -0.001643990 0.000682149 0.001200711 -0.003007369 -0.000589665 0.000459942 -0.003319611 -0.000027484 0.001901892 0.001647856 -0.000823132 0.000517043 0.000595366 0.000243572 0.000783814 0.001563860 -0.000165215 -0.003244798 0.000894845 -0.002241635 0.000652861 -0.000227911 -0.001656903 -0.000676678 -0.000229785 0.001831421 -0.003467607 0.003549358 -0.002741601 0.002417582 0.000260429 0.000710653 0.003925090 0.003573241 0.001260179 -0.004544726 -0.000136481 -0.000780672 -0.000960581 0.003442792 -0.000413736 0.003873193 -0.001123015 0.002318648 -0.000710667 -0.004385156 -0.000722579 0.003766222 -0.001139844 -0.002513725 -0.005595033 -0.001594352 0.002597760 -0.000627191 0.002955258 -0.000182008 0.001650542 0.001609751 0.001933931 0.000153971 -0.001253504 -0.002529516 -0.000657151 -0.003748783 0.007977895 0.002659949 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -936.510841705143 -936.510842301034 -0.000000595891 -936.510842292779 0.000000008255 -936.510842313769 -0.000000020990 -936.510842313905 -0.000000000136 -936.510842313884 0.000000000022 -936.510842314 6 9.336466095172e+02 -4.121988485245e+03 1.301307676779e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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) PT49876.100S Fri May 5 11:35:02 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.916134 -0.393480 -0.409241 -0.330744 -0.926910 0.536418 0.573389 0.380588 0.308631 -0.718596 0.414755 -0.688354 0.281857 0.334738 0.403904 -0.718565 0.307242 -0.627370 0.285975 -0.543750 0.343946 0.247357 -0.553460 0.288010 0.252758 -0.672350 0.410715 0.296402 -0.00000 -24.66749 -24.65749 -24.64545 -19.17382 -19.17146 -19.16894 -19.14733 -19.14023 -19.13698 -19.13604 -19.12181 -6.87749 -1.21529 -1.17420 -1.16821 -1.07370 -1.06609 -1.05384 -1.03953 -1.03226 -1.02578 -1.02230 -1.00662 -0.60712 -0.59405 -0.59225 -0.57780 -0.56321 -0.55876 -0.55011 -0.54576 -0.53856 -0.53653 -0.51499 -0.50448 -0.46077 -0.45643 -0.44612 -0.43161 -0.42933 -0.42533 -0.41605 -0.41257 -0.41044 -0.39625 -0.39157 -0.38358 -0.38045 -0.37617 -0.36566 -0.36068 -0.34612 -0.33909 -0.33483 -0.33185 -0.31712 -0.02595 0.00488 0.00957 0.01858 0.04483 0.05543 0.06633 0.07329 0.08263 0.09664 0.09881 0.10901 0.11567 0.12086 0.12358 0.13357 0.13881 0.14521 0.15334 0.15778 0.16243 0.16501 0.18003 0.18498 0.18766 0.19146 0.19567 0.20071 0.20751 0.20922 0.21830 0.22282 0.22983 0.23373 0.23523 0.23825 0.24668 0.25516 0.26031 0.26307 0.26629 0.27397 0.28280 0.28797 0.28948 0.29076 0.30210 0.30599 0.31156 0.32159 0.33349 0.33769 0.34212 0.34890 0.35221 0.36938 0.37739 0.38379 0.40027 0.42102 0.42201 0.43714 0.44872 0.45618 0.48014 0.49276 0.49594 0.51032 0.51445 0.52125 0.52456 0.53704 0.54531 0.55607 0.56607 0.57140 0.57574 0.58167 0.59255 0.60608 0.61762 0.62558 0.64146 0.64854 0.65666 0.68618 0.69536 0.78362 0.90931 0.92570 0.92730 0.95540 0.96163 0.96631 0.98606 0.99072 0.99440 0.99693 1.00777 1.01042 1.01786 1.02684 1.02998 1.03566 1.04382 1.05202 1.06179 1.08336 1.08728 1.10448 1.10748 1.12563 1.15727 1.18397 1.22526 1.23331 1.24400 1.25857 1.26456 1.27185 1.28254 1.29131 1.31079 1.31644 1.33539 1.33647 1.35652 1.36010 1.36931 1.37175 1.38934 1.39169 1.40565 1.41365 1.41734 1.42113 1.43791 1.44111 1.45617 1.46886 1.47958 1.49223 1.50136 1.51339 1.52604 1.54454 1.55470 1.56772 1.57747 1.58657 1.60066 1.63333 1.64584 1.66534 1.67472 1.67954 1.70679 1.71343 1.75097 1.76451 1.76979 1.78812 1.80991 1.82807 1.87220 1.97908 1.99460 2.00524 2.00598 2.00985 2.04840 2.07722 2.09724 2.12330 2.14727 2.18325 2.21790 2.24178 2.25410 2.27502 2.28710 2.31073 2.33054 2.34019 2.36679 2.39907 2.40194 2.43384 2.46606 2.48089 2.48797 2.57903 2.58830 2.62317 2.63431 2.65135 2.66513 2.70076 2.71423 2.77695 2.80426 2.82641 2.83038 2.89481 3.03404 3.06846 3.09012 3.09564 3.10419 3.11291 3.11577 3.11889 3.13026 3.14244 3.16191 3.16864 3.18181 3.21915 3.24944 3.26962 3.29066 3.29492 3.30245 3.31455 3.32228 3.34771 3.35651 3.44958 3.63869 3.65756 3.67499 3.68656 3.71011 3.71723 3.73568 3.77521 3.79256 3.80093 3.80212 3.80663 3.82351 3.83785 3.86202 3.87217 3.88032 3.88873 3.90819 3.90901 3.91613 3.92885 3.93486 3.94300 3.98011 4.07274 4.23953 4.24779 4.38543 4.64562 4.68411 4.96232 4.97868 4.98497 4.98696 4.99266 5.02313 5.04664 5.09293 5.32196 5.35105 5.37654 5.38079 5.40215 5.43225 5.44477 5.54180 5.60708 5.62694 5.63470 5.63587 5.65245 5.68673 5.69730 5.79717 6.31784 6.33565 6.37143 6.40147 6.42569 6.46743 6.51790 6.66116 6.69241 14.56340 49.85721 49.86471 49.87644 49.88703 49.90747 49.91400 49.94839 49.96084 66.82951 66.83797 66.84699 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.971879 -0.395389 -0.453111 -0.340137 -0.844573 0.506397 0.558187 0.360632 0.312502 -0.702354 0.403176 -0.661211 0.278880 0.326946 0.376817 -0.704616 0.314191 -0.636579 0.292827 -0.539693 0.338076 0.239850 -0.630820 0.318260 0.280465 -0.673860 0.395399 0.307859 -0.00000 -1.46495081e-01 1.26736833e+00 6.55781670e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3724 3.2213 1.6668 3.6461 -74.0136 -63.9657 -75.7724 3.2743 -4.0591 10.6116 -2.7631 7.2849 -4.5218 3.2743 -4.0591 10.6116 11.3547 67.9652 42.8679 -5.3648 -58.9774 -12.3636 -19.0230 7.1224 -4.7961 -21.5399 -1721.1751 -1006.4268 -518.5228 12.6419 19.3558 85.7432 29.9903 -21.6432 50.6654 -452.7862 -411.1335 -284.2332 74.6568 -32.8284 -12.1663 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -936.5108423 7.573E-9 1.255E-5 5.7305065,-5.2055482,-0.5249582,-4.170413,3.284876,-6.4355599 C01 [X(B1F3H16O8)] -0.9633093 0.7750518 -0.7273669 0.000051430 -0.000020231 0.000020102 0.000001816 0.000006294 0.000004785 -0.000035552 -0.000006260 -0.000014921 0.000000995 0.000006363 0.000000673 -0.000020700 -0.000008565 -0.000018325 0.000020080 0.000025972 -0.000001211 0.000002264 0.000000612 0.000006585 0.000008863 0.000001813 -0.000002969 0.000007699 -0.000000984 -0.000004548 0.000004067 -0.000017730 0.000007932 -0.000000438 0.000003953 0.000001775 -0.000014162 -0.000008402 -0.000013017 -0.000001125 -0.000001738 0.000002614 -0.000008574 0.000013305 -0.000002865 0.000012443 -0.000007292 0.000020953 0.000010525 -0.000006621 -0.000004248 -0.000001470 0.000003907 0.000006272 -0.000023035 0.000000461 -0.000004814 0.000014159 0.000026993 0.000006880 -0.000005068 -0.000005583 -0.000018411 -0.000006578 0.000002994 0.000006638 -0.000003379 -0.000000160 -0.000002520 0.000008716 0.000008495 -0.000015594 -0.000017781 -0.000011423 0.000007118 0.000008075 -0.000000361 0.000007832 -0.000015300 0.000004183 0.000018462 -0.000004646 -0.000008133 -0.000000206 0.000006676 -0.000001862 -0.000014974 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8336,-1.3578,-.1086;2.0415,-.8157,-.5495;-.2251,-.8326,-.9485;.7975,-2.7273,-.1278;.5896,-.893,1.2974;-.1019,-1.4526,1.7808;.3472,.1208,1.4177;-2.1373,1.781,-.6427;-1.0195,1.614,-2.8965;-.0691,1.4994,1.582;.422,2.1143,.9746;-1.381,-2.1679,2.3689;-1.3554,-3.1288,2.4138;-1.0061,1.6066,1.3423;-2.0634,-1.9256,1.697;-2.5784,1.6392,.2207;-3.2504,2.3219,.3126;-.8653,1.5973,-1.9466;-.5157,.7089,-1.7372;-2.8032,-1.2206,.2834;-2.9296,-.258,.348;-2.1019,-1.3165,-.3767;3.3601,1.5909,-.9793;3.0513,.6818,-.8375;4.2535,1.6338,-.6269;1.084,3,-.3087;1.9713,2.6545,-.5337;.5222,2.763,-1.0617; Gaussian 16 GINC-DEPAZ16 LAMSABHI Optimization 8h2O-BF3/ CONF104 gas EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8336,-1.3578,-.1086;2.0415,-.8157,-.5495;-.2251,-.8326,-.9485;.7975,-2.7273,-.1278;.5896,-.893,1.2974;-.1019,-1.4526,1.7808;.3472,.1208,1.4177;-2.1373,1.781,-.6427;-1.0195,1.614,-2.8965;-.0692,1.4994,1.582;.422,2.1143,.9746;-1.381,-2.1679,2.3689;-1.3554,-3.1288,2.4138;-1.0061,1.6066,1.3423;-2.0634,-1.9256,1.697;-2.5784,1.6392,.2207;-3.2504,2.3219,.3126;-.8653,1.5973,-1.9466;-.5157,.7089,-1.7372;-2.8032,-1.2206,.2834;-2.9296,-.258,.348;-2.1019,-1.3165,-.3767;3.3601,1.5909,-.9793;3.0513,.6818,-.8375;4.2535,1.6338,-.6269;1.084,3,-.3087;1.9713,2.6545,-.5337;.5222,2.763,-1.0617; Optimization 8h2O-BF3/ CONF104 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF104/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 3 5 5 6 7 8 8 9 10 10 11 12 12 14 15 16 18 20 20 23 23 23 26 26 2 3 4 5 19 6 7 12 10 16 18 18 11 14 26 13 15 16 20 17 19 21 22 24 25 27 27 28 1.3955 1.4498 1.3702 1.5008 1.7558 1.0124 1.0492 1.5791 1.4495 0.9799 1.8307 0.9626 0.9941 0.9731 1.694 0.9623 0.9878 1.9316 1.7444 0.9623 0.9774 0.973 0.9679 0.9705 0.9613 1.8052 0.9785 0.9689 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 2 2 2 3 3 4 1 1 1 6 16 7 7 11 6 6 13 10 8 8 14 8 8 9 3 15 15 21 24 24 25 11 11 27 1 1 1 1 1 1 3 5 5 5 8 10 10 10 12 12 12 14 16 16 16 18 18 18 19 20 20 20 23 23 23 26 26 26 3 4 5 4 5 5 19 6 7 7 18 11 14 14 13 15 15 16 14 17 17 9 19 19 18 21 22 22 25 27 27 27 28 28 107.9598 113.9965 108.4468 109.5574 108.1677 108.5619 134.3577 112.7787 116.3711 108.7574 157.7831 112.1515 110.7015 104.8909 116.6261 101.2523 107.162 158.231 98.4931 107.207 121.6599 126.1495 100.7898 106.5233 162.4476 113.6418 101.8471 103.7339 106.4999 105.7225 126.7405 110.1148 103.5474 105.1144 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 5 5 10 12 23 5 5 10 12 23 6 7 11 15 27 6 7 11 15 27 12 10 26 20 26 12 10 26 20 26 4 9 1 1 1 4 9 1 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 181.0133 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.2511 172.6646 161.7373 164.6581 191.7141 176.6168 170.5203 186.5161 183.5578 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 2 4 5 2 2 3 3 4 4 1 1 1 6 6 1 1 7 7 18 18 16 16 7 7 14 14 7 11 6 6 13 13 10 10 8 9 24 24 25 25 1 1 1 1 1 1 1 1 1 3 5 5 5 5 5 5 5 5 8 8 8 8 10 10 10 10 10 10 12 12 12 12 14 14 18 18 23 23 23 23 3 3 3 5 5 5 5 5 5 19 10 10 10 10 12 12 12 12 16 16 18 18 26 26 26 26 14 14 20 20 20 20 16 16 19 19 26 26 26 26 19 19 19 6 7 6 7 6 7 18 11 14 11 14 13 15 13 15 14 17 9 19 27 28 27 28 16 16 21 22 21 22 8 17 3 3 11 28 11 28 -35.2782 -159.9475 81.8804 -162.5272 70.7845 80.6285 -46.0598 -38.1774 -164.8657 -102.8422 -39.3597 77.1305 -166.7102 -50.2201 56.5746 -57.7787 -177.0286 68.6182 39.0488 166.0481 146.291 26.438 -33.0679 77.1224 -149.4336 -39.2433 -65.4258 55.744 -70.4904 36.9708 170.7868 -81.752 -23.0455 -139.3718 -4.646 -137.7177 36.4702 -70.1313 -86.2594 167.1391 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00051 0.00067 0.00079 0.00086 0.00141 0.00191 0.00301 0.00347 0.00486 0.00505 0.00634 0.00758 0.00820 0.00944 0.00949 0.01028 0.01148 0.01183 0.01269 0.01418 0.01494 0.01604 0.01695 0.01874 0.01952 0.02111 0.02277 0.02355 0.02424 0.02601 0.02818 0.02963 0.03280 0.03368 0.03551 0.04066 0.04758 0.05301 0.05384 0.06279 0.06779 0.07423 0.07974 0.08142 0.08249 0.08694 0.08949 0.09266 0.09727 0.10545 0.12241 0.12764 0.15341 0.16615 0.22523 0.25884 0.29582 0.31216 0.34104 0.37473 0.40893 0.43184 0.45833 0.46535 0.47045 0.48448 0.48737 0.50044 0.50078 0.50564 0.51469 0.53917 0.53933 0.53952 0.54337 0.63017 1.06763 1.72219 Angle between quadratic step and forces= 81.99 degrees. 1 2 3 0.00095063 0.00000141 0.00000000 0.00000061 0.00000024 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 2.63704 2.73972 2.58921 2.83612 3.31792 1.91324 1.98275 2.98409 2.73911 1.85170 3.45961 1.81897 1.87864 1.83892 3.20124 1.81848 1.86669 3.65018 3.29636 1.81857 1.84697 1.83878 1.82900 1.83401 1.81656 3.41128 1.84904 1.83097 1.88425 1.98961 1.89275 1.91214 1.88788 1.89476 2.34498 1.96836 2.03106 1.89818 2.75384 1.95741 1.93211 1.83069 2.03551 1.76719 1.87033 2.76165 1.71903 1.87111 2.12337 2.20172 1.75911 1.85918 2.83525 1.98342 1.77757 1.81050 1.85877 1.84521 2.21204 1.92187 1.80724 1.83459 3.15928 3.12852 3.01357 2.82285 2.87383 3.34604 3.08255 2.97614 3.25532 3.20369 -0.61572 -2.79161 1.42908 -2.83663 1.23542 1.40723 -0.80390 -0.66632 -2.87745 -1.79493 -0.68696 1.34618 -2.90964 -0.87651 0.98741 -1.00843 -3.08973 1.19761 0.68153 2.89809 2.55326 0.46143 -0.57714 1.34604 -2.60811 -0.68492 -1.14190 0.97292 -1.23029 0.64526 2.98079 -1.42684 -0.40222 -2.43250 -0.08109 -2.40363 0.63652 -1.22402 -1.50551 2.91713 0.00000 0.00004 -0.00001 -0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00005 0.00004 -0.00001 -0.00002 0.00005 -0.00002 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00005 0.00002 -0.00001 -0.00001 0.00000 -0.00007 0.00004 -0.00004 -0.00005 0.00005 -0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00002 0.00000 0.00001 -0.00000 0.00001 0.00003 0.00002 -0.00000 -0.00001 -0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00003 0.00000 0.00002 -0.00001 0.00001 -0.00003 -0.00000 0.00001 -0.00001 -0.00000 -0.00002 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00019 -0.00009 -0.00007 0.00101 -0.00021 0.00013 0.00079 -0.00046 0.00001 -0.00028 0.00001 -0.00001 0.00006 0.00008 -0.00001 -0.00011 -0.00096 0.00105 0.00001 -0.00002 -0.00002 0.00000 0.00004 0.00003 0.00037 0.00002 0.00002 -0.00002 0.00004 -0.00008 0.00004 -0.00007 0.00009 -0.00118 0.00022 0.00020 0.00010 -0.00005 -0.00017 -0.00009 -0.00017 0.00045 0.00023 0.00006 0.00006 0.00047 -0.00001 -0.00090 0.00089 -0.00012 -0.00007 0.00019 -0.00040 -0.00009 0.00000 -0.00011 -0.00123 -0.00056 0.00045 0.00064 -0.00017 -0.00011 -0.00004 0.00007 -0.00021 0.00006 0.00004 0.00007 -0.00038 0.00025 0.00076 0.00014 0.00009 -0.00000 -0.00062 -0.00115 -0.00052 -0.00104 -0.00057 -0.00110 -0.00443 0.00060 0.00023 0.00004 -0.00034 0.00027 -0.00012 0.00073 0.00034 0.00003 -0.00075 -0.00048 -0.00085 -0.00013 0.00012 0.00021 0.00045 0.00069 0.00035 0.00006 -0.00011 -0.00053 -0.00070 -0.00054 -0.00046 0.00529 0.00434 -0.00061 -0.00133 0.00128 0.00056 0.00002 0.00019 -0.00009 -0.00007 0.00101 -0.00021 0.00013 0.00079 -0.00046 0.00001 -0.00028 0.00001 -0.00001 0.00006 0.00008 -0.00001 -0.00011 -0.00096 0.00105 0.00001 -0.00002 -0.00002 0.00000 0.00004 0.00003 0.00037 0.00002 0.00002 -0.00002 0.00004 -0.00008 0.00004 -0.00007 0.00009 -0.00118 0.00022 0.00020 0.00010 -0.00005 -0.00017 -0.00009 -0.00017 0.00045 0.00023 0.00006 0.00006 0.00047 -0.00001 -0.00090 0.00089 -0.00012 -0.00007 0.00019 -0.00040 -0.00009 0.00000 -0.00011 -0.00123 -0.00056 0.00045 0.00064 -0.00017 -0.00011 -0.00004 0.00007 -0.00021 0.00006 0.00004 0.00007 -0.00038 0.00025 0.00076 0.00014 0.00009 -0.00000 -0.00062 -0.00115 -0.00052 -0.00104 -0.00057 -0.00110 -0.00443 0.00060 0.00023 0.00004 -0.00034 0.00027 -0.00012 0.00073 0.00034 0.00003 -0.00075 -0.00048 -0.00085 -0.00013 0.00012 0.00021 0.00045 0.00069 0.00035 0.00006 -0.00011 -0.00053 -0.00070 -0.00054 -0.00046 0.00529 0.00434 -0.00061 -0.00133 0.00128 0.00056 2.63706 2.73991 2.58912 2.83605 3.31893 1.91303 1.98288 2.98488 2.73865 1.85171 3.45932 1.81897 1.87863 1.83897 3.20132 1.81847 1.86658 3.64922 3.29741 1.81858 1.84695 1.83876 1.82900 1.83405 1.81659 3.41165 1.84905 1.83098 1.88423 1.98965 1.89267 1.91218 1.88782 1.89485 2.34381 1.96858 2.03126 1.89827 2.75378 1.95725 1.93201 1.83053 2.03596 1.76742 1.87039 2.76171 1.71950 1.87111 2.12247 2.20262 1.75900 1.85912 2.83544 1.98302 1.77748 1.81050 1.85866 1.84397 2.21147 1.92232 1.80789 1.83443 3.15917 3.12848 3.01364 2.82264 2.87389 3.34609 3.08262 2.97576 3.25557 3.20444 -0.61558 -2.79152 1.42908 -2.83726 1.23428 1.40672 -0.80494 -0.66689 -2.87855 -1.79937 -0.68635 1.34641 -2.90960 -0.87684 0.98768 -1.00855 -3.08900 1.19796 0.68156 2.89733 2.55278 0.46058 -0.57727 1.34616 -2.60790 -0.68447 -1.14120 0.97326 -1.23023 0.64516 2.98026 -1.42754 -0.40276 -2.43296 -0.07580 -2.39929 0.63592 -1.22536 -1.50423 2.91769 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000018 0.003740 0.000951 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.264303e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 950.5532592790 28 28 28 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) -0.0299026439 0.000000 1.395464 0.000000 1.449798 2.301501 0.000000 1.370152 2.319436 2.304162 0.000000 1.500810 2.350561 2.389815 2.332152 0.000000 2.110468 3.229602 2.801514 2.465008 1.012442 0.000000 2.179955 2.759959 2.614427 3.271473 1.049225 1.676034 0.000000 4.354700 4.920792 3.252860 5.403997 4.283716 4.524656 3.629716 0.000000 4.476289 4.558634 3.226682 5.460208 5.144178 5.667703 4.765501 2.521340 0.000000 3.440430 3.789190 3.444711 4.641041 2.497666 2.958852 1.449476 3.050628 4.579732 0.000000 3.660278 3.678350 3.577829 4.979637 3.029148 3.694178 2.043511 3.045805 4.160979 0.994132 0.000000 3.420383 4.696748 3.758242 3.360369 2.580083 1.579113 3.021541 5.023540 6.492922 3.973557 4.850969 0.000000 3.780381 5.066680 4.225588 3.354982 3.166769 2.186699 3.801463 5.836132 7.127887 4.875095 5.720177 0.962296 0.000000 3.778541 4.328363 3.436210 4.919050 2.965873 3.220069 2.011257 2.291348 4.238846 0.973113 1.559633 3.929591 4.867723 0.000000 3.460565 4.809302 3.401911 3.486731 2.874779 2.019435 3.174416 4.383955 5.892305 3.964953 4.797884 0.987810 1.569317 3.704110 0.000000 4.553219 5.288029 3.607608 5.530305 4.196095 4.257463 3.506827 0.979878 3.485403 2.858184 3.129930 4.532393 5.388831 1.931590 3.892640 0.000000 5.513274 6.212245 4.549038 6.486419 5.103972 5.129831 4.359952 1.563389 3.972022 3.522548 3.737356 5.280268 6.141361 2.570699 4.622430 0.962347 0.000000 3.872523 4.027880 2.703753 4.977440 4.340640 4.876216 3.868914 1.830746 0.962555 3.618631 3.233816 5.750272 6.448957 3.291855 5.207859 2.762833 3.364136 0.000000 2.957018 3.205386 1.755769 4.015260 3.605055 4.149641 3.323253 2.230883 1.554638 3.441192 3.195042 5.087714 5.715263 3.244952 4.596729 2.992220 3.779141 0.977375 0.000000 3.660450 4.932471 2.883565 3.924816 3.556217 3.097261 3.607151 3.211084 4.618287 4.069439 4.690573 2.696194 3.205648 3.513456 1.744356 2.869349 3.570772 4.082721 3.610877 0.000000 3.947080 5.082172 3.053773 4.496088 3.699847 3.387530 3.467738 2.401453 4.204781 3.576774 4.153716 3.182705 3.871302 2.857460 2.313202 1.933638 2.600022 3.601164 3.333143 0.973040 0.000000 2.947943 4.177110 2.020758 3.233961 3.197747 2.944957 3.359097 3.109125 4.013586 3.987190 4.468318 2.963557 3.410071 3.563725 2.161656 3.052879 3.877138 3.533212 2.910162 0.967863 1.526677 0.000000 3.979426 2.777569 4.327566 5.093012 4.362192 5.372766 4.121192 5.511037 4.780925 4.281217 3.567109 6.915005 7.484993 4.945134 6.995940 6.058759 6.775150 4.334778 4.046579 6.891009 6.688858 6.216858 0.000000 3.099862 1.828927 3.611125 4.147916 3.619047 4.621002 3.565433 5.307338 4.656136 4.032317 3.499805 6.168218 6.671639 4.697800 6.275537 5.807724 6.612398 4.172299 3.678853 6.257067 6.169238 5.546206 0.970516 0.000000 4.573143 3.301314 5.122881 5.586783 4.848887 5.855979 4.661367 6.392517 5.740682 4.856201 4.180421 7.428015 7.961679 5.616234 7.614013 6.884262 7.593707 5.286308 4.983342 7.666393 7.491724 7.011218 0.961282 1.547870 0.000000 4.369552 3.941379 4.100226 5.737339 4.240226 5.059483 3.437070 3.460390 3.611423 2.675194 1.694023 6.320874 7.136224 3.005985 6.179887 3.942732 4.430880 2.906884 3.138306 5.768450 5.211032 5.365311 2.759773 3.086109 3.466067 0.000000 4.192015 3.470886 4.141941 5.523223 4.224507 5.150073 3.586810 4.201862 3.950981 3.158186 2.228718 6.551226 7.293935 3.671854 6.498637 4.722262 5.300292 3.340703 3.379213 6.203251 5.768779 5.690686 1.805170 2.269366 2.501752 0.978468 0.000000 4.241008 3.921465 3.674185 5.575995 4.351575 5.122576 3.627611 2.865792 2.657736 2.989299 2.139501 6.301216 7.093556 3.074431 6.023221 3.538510 4.039258 2.016700 2.398548 5.360702 4.798822 4.898707 3.071624 3.283023 3.922617 0.968905 1.546149 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3301,-1.5496,.3874;-.9784,-2.0345,.3875;.3729,-.3784,1.2409;1.2619,-2.4603,.8112;.6787,-1.124,-1.0089;1.6764,-1.0287,-1.1521;.2026,-.2596,-1.3653;-.0145,2.7864,.5968;-1.4345,1.9717,2.5143;-.3879,.9791,-1.8323;-1.3356,1.0734,-1.5473;3.1995,-.618,-1.2244;3.8407,-1.2969,-.9921;.0678,1.7456,-1.4429;3.245,.0775,-.5244;.6754,2.9669,-.0752;.6913,3.9184,-.2185;-1.1865,1.8009,1.6001;-.7472,.9279,1.5897;2.7553,1.1686,.7454;2.2178,1.9165,.4316;2.1263,.626,1.2421;-3.601,-1.3236,-.1884;-2.7413,-1.7287,.0086;-4.0885,-1.9612,-.7174;-2.8161,1.2628,-.7462;-3.2453,.3922,-.622;-2.5581,1.5464,.1436; 0.6316238 0.4974573 0.3673048 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= 360 RedAO= T EigKep= 1.64D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.510842313884 -936.510842314 1 9.336466036291e+02 -4.121988466713e+03 1.301307664135e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8723 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 84 IRICut= 210 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 84 NMatS0= 84 NMatT0= 0 NMatD0= 84 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 83.02% of shell-pairs survive, threshold= 0.20 IRatSp=83. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.96D-14 1.15D-09 XBig12= 4.05D+01 1.14D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.96D-14 1.15D-09 XBig12= 2.29D+00 1.86D-01. 84 vectors produced by pass 2 Test12= 1.96D-14 1.15D-09 XBig12= 3.02D-02 1.80D-02. 84 vectors produced by pass 3 Test12= 1.96D-14 1.15D-09 XBig12= 8.51D-05 9.98D-04. 84 vectors produced by pass 4 Test12= 1.96D-14 1.15D-09 XBig12= 1.29D-07 3.29D-05. 59 vectors produced by pass 5 Test12= 1.96D-14 1.15D-09 XBig12= 1.38D-10 1.04D-06. 5 vectors produced by pass 6 Test12= 1.96D-14 1.15D-09 XBig12= 1.12D-13 2.85D-08. 2 vectors produced by pass 7 Test12= 1.96D-14 1.15D-09 XBig12= 7.64D-17 1.36D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 486 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 91.223 -0.686 86.003 -1.058 0.967 74.946 102.406 -1.347 101.583 -0.623 0.733 92.342 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT13748.800S Fri May 5 12:03:41 2023 -24.66749 -24.65749 -24.64545 -19.17381 -19.17146 -19.16894 -19.14733 -19.14023 -19.13698 -19.13604 -19.12181 -6.87749 -1.21529 -1.17420 -1.16821 -1.07370 -1.06609 -1.05384 -1.03953 -1.03226 -1.02578 -1.02230 -1.00662 -0.60712 -0.59405 -0.59225 -0.57780 -0.56321 -0.55876 -0.55011 -0.54576 -0.53856 -0.53653 -0.51499 -0.50448 -0.46077 -0.45643 -0.44612 -0.43161 -0.42933 -0.42533 -0.41605 -0.41257 -0.41044 -0.39625 -0.39157 -0.38358 -0.38045 -0.37617 -0.36566 -0.36068 -0.34612 -0.33909 -0.33483 -0.33185 -0.31712 -0.02595 0.00488 0.00957 0.01858 0.04483 0.05543 0.06633 0.07329 0.08263 0.09664 0.09881 0.10901 0.11567 0.12086 0.12358 0.13357 0.13881 0.14521 0.15334 0.15778 0.16243 0.16501 0.18003 0.18498 0.18766 0.19146 0.19567 0.20071 0.20751 0.20922 0.21830 0.22282 0.22983 0.23373 0.23523 0.23825 0.24668 0.25516 0.26031 0.26307 0.26629 0.27397 0.28280 0.28797 0.28948 0.29076 0.30210 0.30599 0.31156 0.32159 0.33349 0.33769 0.34212 0.34890 0.35221 0.36938 0.37739 0.38379 0.40027 0.42102 0.42201 0.43714 0.44872 0.45618 0.48014 0.49276 0.49594 0.51032 0.51445 0.52125 0.52456 0.53704 0.54531 0.55607 0.56607 0.57140 0.57574 0.58167 0.59255 0.60608 0.61762 0.62558 0.64146 0.64854 0.65666 0.68618 0.69536 0.78362 0.90931 0.92570 0.92730 0.95540 0.96163 0.96631 0.98606 0.99072 0.99440 0.99693 1.00777 1.01042 1.01786 1.02684 1.02998 1.03566 1.04382 1.05202 1.06179 1.08336 1.08728 1.10448 1.10748 1.12563 1.15727 1.18397 1.22526 1.23331 1.24400 1.25857 1.26456 1.27185 1.28254 1.29131 1.31079 1.31644 1.33539 1.33647 1.35652 1.36010 1.36931 1.37175 1.38934 1.39169 1.40565 1.41365 1.41734 1.42113 1.43791 1.44111 1.45617 1.46886 1.47958 1.49223 1.50136 1.51339 1.52604 1.54454 1.55470 1.56772 1.57747 1.58657 1.60066 1.63333 1.64584 1.66534 1.67472 1.67954 1.70679 1.71343 1.75097 1.76451 1.76979 1.78812 1.80991 1.82807 1.87220 1.97908 1.99460 2.00524 2.00598 2.00985 2.04840 2.07722 2.09724 2.12330 2.14727 2.18325 2.21790 2.24178 2.25410 2.27502 2.28710 2.31073 2.33054 2.34019 2.36679 2.39907 2.40194 2.43384 2.46606 2.48089 2.48797 2.57903 2.58830 2.62317 2.63431 2.65135 2.66513 2.70076 2.71423 2.77695 2.80426 2.82641 2.83038 2.89481 3.03404 3.06846 3.09012 3.09564 3.10419 3.11291 3.11577 3.11889 3.13026 3.14244 3.16191 3.16864 3.18181 3.21915 3.24944 3.26962 3.29066 3.29492 3.30245 3.31455 3.32228 3.34771 3.35651 3.44958 3.63869 3.65756 3.67499 3.68656 3.71011 3.71723 3.73568 3.77521 3.79256 3.80093 3.80212 3.80663 3.82351 3.83785 3.86202 3.87217 3.88032 3.88873 3.90819 3.90901 3.91613 3.92885 3.93486 3.94300 3.98011 4.07274 4.23953 4.24779 4.38543 4.64562 4.68411 4.96232 4.97869 4.98497 4.98696 4.99266 5.02313 5.04664 5.09293 5.32196 5.35105 5.37654 5.38079 5.40215 5.43225 5.44477 5.54180 5.60708 5.62695 5.63470 5.63587 5.65245 5.68673 5.69730 5.79717 6.31784 6.33565 6.37143 6.40147 6.42569 6.46743 6.51790 6.66117 6.69241 14.56340 49.85721 49.86471 49.87644 49.88703 49.90747 49.91400 49.94839 49.96084 66.82951 66.83797 66.84699 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.971879 -0.395389 -0.453111 -0.340137 -0.844573 0.506397 0.558187 0.360632 0.312502 -0.702353 0.403176 -0.661211 0.278880 0.326946 0.376817 -0.704616 0.314191 -0.636579 0.292827 -0.539693 0.338076 0.239850 -0.630820 0.318260 0.280465 -0.673861 0.395399 0.307859 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 23 26 B F F F O O O O O O O O 0.971879 -0.395389 -0.453111 -0.340137 0.220011 0.027769 -0.005514 -0.029794 -0.031249 0.038233 -0.032095 0.029397 -0.00000 -1.46494873e-01 1.26736830e+00 6.55781683e-01 9.12227219e+01 -6.86257032e-01 8.60034167e+01 -1.05791549e+00 9.66912437e-01 7.49456183e+01 -5.8653 -4.1809 -0.0007 0.0006 0.0012 4.4753 23.0190 35.5638 54.5296 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.0145 35.5628 54.5272 56.8848 59.5351 75.4545 81.2593 100.3681 100.7046 133.5961 156.4466 166.4023 172.0269 185.0084 193.4257 199.8763 212.4664 228.5773 244.2056 262.7667 275.1574 293.1896 314.4014 319.4658 330.7676 345.4300 362.5928 364.6024 401.8549 423.3743 468.3629 491.3655 497.4919 507.2605 521.7848 530.4544 536.5890 571.7019 604.8068 665.9858 686.5471 730.6765 741.0223 758.9598 800.0990 831.6286 872.7055 907.9259 942.5806 1026.7560 1097.9996 1120.9314 1236.3338 1331.6486 1628.3734 1633.5539 1650.7702 1654.6427 1694.3163 1697.9200 1737.6558 1785.4285 2318.7347 2931.7713 3260.8620 3384.0528 3517.3660 3557.5783 3601.7800 3656.8343 3683.5820 3718.9642 3751.6346 3787.9927 3874.7735 3875.8255 3878.0870 3896.7641 6.6023 8.6524 5.1670 6.3652 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3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8336,-1.3578,-.1086;2.0415,-.8157,-.5495;-.2251,-.8326,-.9485;.7975,-2.7273,-.1278;.5896,-.893,1.2974;-.1019,-1.4526,1.7808;.3472,.1208,1.4177;-2.1373,1.781,-.6427;-1.0195,1.614,-2.8965;-.0692,1.4994,1.582;.422,2.1143,.9746;-1.381,-2.1679,2.3689;-1.3554,-3.1288,2.4138;-1.0061,1.6066,1.3423;-2.0634,-1.9256,1.697;-2.5784,1.6392,.2207;-3.2504,2.3219,.3126;-.8653,1.5973,-1.9466;-.5157,.7089,-1.7372;-2.8032,-1.2206,.2834;-2.9296,-.258,.348;-2.1019,-1.3165,-.3767;3.3601,1.5909,-.9793;3.0513,.6818,-.8375;4.2535,1.6338,-.6269;1.084,3,-.3087;1.9713,2.6545,-.5337;.5222,2.763,-1.0617; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF1 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 8h2O-BF3/ CONF104 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 950.5532592790 28 28 28 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) -0.0299026439 0.000000 1.395464 0.000000 1.449798 2.301501 0.000000 1.370152 2.319436 2.304162 0.000000 1.500810 2.350561 2.389815 2.332152 0.000000 2.110468 3.229602 2.801514 2.465008 1.012442 0.000000 2.179955 2.759959 2.614427 3.271473 1.049225 1.676034 0.000000 4.354700 4.920792 3.252860 5.403997 4.283716 4.524656 3.629716 0.000000 4.476289 4.558634 3.226682 5.460208 5.144178 5.667703 4.765501 2.521340 0.000000 3.440430 3.789190 3.444711 4.641041 2.497666 2.958852 1.449476 3.050628 4.579732 0.000000 3.660278 3.678350 3.577829 4.979637 3.029148 3.694178 2.043511 3.045805 4.160979 0.994132 0.000000 3.420383 4.696748 3.758242 3.360369 2.580083 1.579113 3.021541 5.023540 6.492922 3.973557 4.850969 0.000000 3.780381 5.066680 4.225588 3.354982 3.166769 2.186699 3.801463 5.836132 7.127887 4.875095 5.720177 0.962296 0.000000 3.778541 4.328363 3.436210 4.919050 2.965873 3.220069 2.011257 2.291348 4.238846 0.973113 1.559633 3.929591 4.867723 0.000000 3.460565 4.809302 3.401911 3.486731 2.874779 2.019435 3.174416 4.383955 5.892305 3.964953 4.797884 0.987810 1.569317 3.704110 0.000000 4.553219 5.288029 3.607608 5.530305 4.196095 4.257463 3.506827 0.979878 3.485403 2.858184 3.129930 4.532393 5.388831 1.931590 3.892640 0.000000 5.513274 6.212245 4.549038 6.486419 5.103972 5.129831 4.359952 1.563389 3.972022 3.522548 3.737356 5.280268 6.141361 2.570699 4.622430 0.962347 0.000000 3.872523 4.027880 2.703753 4.977440 4.340640 4.876216 3.868914 1.830746 0.962555 3.618631 3.233816 5.750272 6.448957 3.291855 5.207859 2.762833 3.364136 0.000000 2.957018 3.205386 1.755769 4.015260 3.605055 4.149641 3.323253 2.230883 1.554638 3.441192 3.195042 5.087714 5.715263 3.244952 4.596729 2.992220 3.779141 0.977375 0.000000 3.660450 4.932471 2.883565 3.924816 3.556217 3.097261 3.607151 3.211084 4.618287 4.069439 4.690573 2.696194 3.205648 3.513456 1.744356 2.869349 3.570772 4.082721 3.610877 0.000000 3.947080 5.082172 3.053773 4.496088 3.699847 3.387530 3.467738 2.401453 4.204781 3.576774 4.153716 3.182705 3.871302 2.857460 2.313202 1.933638 2.600022 3.601164 3.333143 0.973040 0.000000 2.947943 4.177110 2.020758 3.233961 3.197747 2.944957 3.359097 3.109125 4.013586 3.987190 4.468318 2.963557 3.410071 3.563725 2.161656 3.052879 3.877138 3.533212 2.910162 0.967863 1.526677 0.000000 3.979426 2.777569 4.327566 5.093012 4.362192 5.372766 4.121192 5.511037 4.780925 4.281217 3.567109 6.915005 7.484993 4.945134 6.995940 6.058759 6.775150 4.334778 4.046579 6.891009 6.688858 6.216858 0.000000 3.099862 1.828927 3.611125 4.147916 3.619047 4.621002 3.565433 5.307338 4.656136 4.032317 3.499805 6.168218 6.671639 4.697800 6.275537 5.807724 6.612398 4.172299 3.678853 6.257067 6.169238 5.546206 0.970516 0.000000 4.573143 3.301314 5.122881 5.586783 4.848887 5.855979 4.661367 6.392517 5.740682 4.856201 4.180421 7.428015 7.961679 5.616234 7.614013 6.884262 7.593707 5.286308 4.983342 7.666393 7.491724 7.011218 0.961282 1.547870 0.000000 4.369552 3.941379 4.100226 5.737339 4.240226 5.059483 3.437070 3.460390 3.611423 2.675194 1.694023 6.320874 7.136224 3.005985 6.179887 3.942732 4.430880 2.906884 3.138306 5.768450 5.211032 5.365311 2.759773 3.086109 3.466067 0.000000 4.192015 3.470886 4.141941 5.523223 4.224507 5.150073 3.586810 4.201862 3.950981 3.158186 2.228718 6.551226 7.293935 3.671854 6.498637 4.722262 5.300292 3.340703 3.379213 6.203251 5.768779 5.690686 1.805170 2.269366 2.501752 0.978468 0.000000 4.241008 3.921465 3.674185 5.575995 4.351575 5.122576 3.627611 2.865792 2.657736 2.989299 2.139501 6.301216 7.093556 3.074431 6.023221 3.538510 4.039258 2.016700 2.398548 5.360702 4.798822 4.898707 3.071624 3.283023 3.922617 0.968905 1.546149 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3301,-1.5496,.3874;-.9784,-2.0345,.3875;.3729,-.3784,1.2409;1.2619,-2.4603,.8112;.6787,-1.124,-1.0089;1.6764,-1.0287,-1.1521;.2026,-.2596,-1.3653;-.0145,2.7864,.5968;-1.4345,1.9717,2.5143;-.3879,.9791,-1.8323;-1.3356,1.0734,-1.5473;3.1995,-.618,-1.2244;3.8407,-1.2969,-.9921;.0678,1.7456,-1.4429;3.245,.0775,-.5244;.6754,2.9669,-.0752;.6913,3.9184,-.2185;-1.1865,1.8009,1.6001;-.7472,.9279,1.5897;2.7553,1.1686,.7454;2.2178,1.9165,.4316;2.1263,.626,1.2421;-3.601,-1.3236,-.1884;-2.7413,-1.7287,.0086;-4.0885,-1.9612,-.7174;-2.8161,1.2628,-.7462;-3.2453,.3922,-.622;-2.5581,1.5464,.1436; 0.6316238 0.4974573 0.3673048 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= 360 RedAO= T EigKep= 1.64D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.510842313913 -936.510842314 1 9.336466116803e+02 -4.121988469199e+03 1.301307658569e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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. PT126.400S Fri May 5 12:03:58 2023 -24.66749 -24.65749 -24.64545 -19.17382 -19.17146 -19.16894 -19.14733 -19.14023 -19.13698 -19.13604 -19.12181 -6.87749 -1.21529 -1.17420 -1.16821 -1.07370 -1.06609 -1.05384 -1.03953 -1.03226 -1.02578 -1.02230 -1.00662 -0.60712 -0.59405 -0.59225 -0.57780 -0.56321 -0.55876 -0.55011 -0.54576 -0.53856 -0.53653 -0.51499 -0.50448 -0.46077 -0.45643 -0.44612 -0.43161 -0.42933 -0.42533 -0.41605 -0.41257 -0.41044 -0.39625 -0.39157 -0.38358 -0.38045 -0.37617 -0.36566 -0.36068 -0.34612 -0.33909 -0.33483 -0.33185 -0.31712 -0.02595 0.00488 0.00957 0.01858 0.04483 0.05543 0.06633 0.07329 0.08263 0.09664 0.09881 0.10901 0.11567 0.12086 0.12358 0.13357 0.13881 0.14521 0.15334 0.15778 0.16243 0.16501 0.18003 0.18498 0.18766 0.19146 0.19567 0.20071 0.20751 0.20922 0.21830 0.22282 0.22983 0.23373 0.23523 0.23825 0.24668 0.25516 0.26031 0.26307 0.26629 0.27397 0.28280 0.28797 0.28948 0.29076 0.30210 0.30599 0.31156 0.32159 0.33349 0.33769 0.34212 0.34890 0.35221 0.36938 0.37739 0.38379 0.40027 0.42102 0.42201 0.43714 0.44872 0.45618 0.48014 0.49276 0.49594 0.51032 0.51445 0.52125 0.52456 0.53704 0.54531 0.55607 0.56607 0.57140 0.57574 0.58167 0.59255 0.60608 0.61762 0.62558 0.64146 0.64854 0.65666 0.68618 0.69536 0.78362 0.90931 0.92570 0.92730 0.95540 0.96163 0.96631 0.98606 0.99072 0.99440 0.99693 1.00777 1.01042 1.01786 1.02684 1.02998 1.03566 1.04382 1.05202 1.06179 1.08336 1.08728 1.10448 1.10748 1.12563 1.15727 1.18397 1.22526 1.23331 1.24400 1.25857 1.26456 1.27185 1.28254 1.29131 1.31079 1.31644 1.33539 1.33647 1.35652 1.36010 1.36931 1.37175 1.38934 1.39169 1.40565 1.41365 1.41734 1.42113 1.43791 1.44111 1.45617 1.46886 1.47958 1.49223 1.50136 1.51339 1.52604 1.54454 1.55470 1.56772 1.57747 1.58657 1.60066 1.63333 1.64584 1.66534 1.67472 1.67954 1.70679 1.71343 1.75097 1.76451 1.76979 1.78812 1.80991 1.82807 1.87220 1.97908 1.99460 2.00524 2.00598 2.00985 2.04840 2.07722 2.09724 2.12330 2.14727 2.18325 2.21790 2.24178 2.25410 2.27502 2.28710 2.31073 2.33054 2.34019 2.36679 2.39907 2.40194 2.43384 2.46606 2.48089 2.48797 2.57903 2.58830 2.62317 2.63431 2.65135 2.66513 2.70076 2.71423 2.77695 2.80426 2.82641 2.83038 2.89481 3.03404 3.06846 3.09012 3.09564 3.10419 3.11291 3.11577 3.11889 3.13026 3.14244 3.16191 3.16864 3.18181 3.21915 3.24944 3.26962 3.29066 3.29492 3.30245 3.31455 3.32228 3.34771 3.35651 3.44958 3.63869 3.65756 3.67499 3.68656 3.71011 3.71723 3.73568 3.77521 3.79256 3.80093 3.80212 3.80663 3.82351 3.83785 3.86202 3.87217 3.88032 3.88873 3.90819 3.90901 3.91613 3.92885 3.93486 3.94300 3.98011 4.07274 4.23953 4.24779 4.38543 4.64562 4.68411 4.96232 4.97868 4.98497 4.98696 4.99266 5.02313 5.04664 5.09293 5.32196 5.35105 5.37654 5.38079 5.40215 5.43225 5.44477 5.54180 5.60708 5.62694 5.63470 5.63587 5.65245 5.68673 5.69730 5.79717 6.31784 6.33565 6.37143 6.40147 6.42569 6.46743 6.51790 6.66116 6.69241 14.56340 49.85721 49.86471 49.87644 49.88703 49.90747 49.91400 49.94839 49.96084 66.82951 66.83797 66.84699 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.971879 -0.395389 -0.453111 -0.340137 -0.844573 0.506397 0.558187 0.360631 0.312502 -0.702354 0.403176 -0.661211 0.278880 0.326946 0.376817 -0.704616 0.314190 -0.636579 0.292827 -0.539693 0.338076 0.239850 -0.630820 0.318260 0.280465 -0.673860 0.395399 0.307859 -0.00000 -0.3724 3.2213 1.6668 3.6461 -74.0136 -63.9657 -75.7724 3.2743 -4.0591 10.6116 -2.7631 7.2849 -4.5218 3.2743 -4.0591 10.6116 11.3547 67.9652 42.8679 -5.3648 -58.9774 -12.3636 -19.0230 7.1224 -4.7961 -21.5399 -1721.1751 -1006.4268 -518.5228 12.6419 19.3558 85.7432 29.9903 -21.6432 50.6655 -452.7862 -411.1335 -284.2332 74.6568 -32.8284 -12.1663 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ16 LAMSABHI 05-May-2023 0 Wavefunction 8h2O-BF3/ CONF104 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5108423 RMSD=2.414e-09 Dipole=-0.9633095,0.7750518,-0.7273672 Quadrupole=5.7305067,-5.2055484,-0.5249583,-4.1704126,3.2848749,-6.4355597 PG=C01 [X(B1F3H16O8)] 0 0.83357431 -1.3577548454 -0.1086493199 0 2.0415071329 -0.8156817009 -0.5495281011 0 -0.2250845063 -0.8325867813 -0.9485035811 0 0.7974723275 -2.7272977323 -0.1277654656 0 0.5895601928 -0.8929832308 1.2973643525 0 -0.1019485695 -1.4526098605 1.7807614739 0 0.3472349942 0.1207601117 1.4176766369 0 -2.137324077 1.7810221207 -0.6427439347 0 -1.0194569206 1.6139582957 -2.8965451535 0 -0.0691498665 1.4993788595 1.5820405222 0 0.4219978527 2.1142537476 0.9745861742 0 -1.3810317123 -2.1679073521 2.3688886123 0 -1.3554356761 -3.1288125561 2.4138239093 0 -1.0061434394 1.6066393471 1.3422737516 0 -2.0634229213 -1.9256042736 1.6970252905 0 -2.5784041199 1.6392017715 0.2206776747 0 -3.2503981916 2.3219050517 0.3126085174 0 -0.8653389993 1.5972795788 -1.9465549138 0 -0.5157483076 0.7088950142 -1.7372194304 0 -2.8032411681 -1.2206378526 0.28335265 0 -2.9295939384 -0.2580069456 0.3480359191 0 -2.1018683781 -1.3164948936 -0.3766830109 0 3.3601388511 1.5908518457 -0.9792939658 0 3.051279259 0.68179002 -0.8374736036 0 4.2534778393 1.6337810814 -0.6269212817 0 1.0839745666 3.0000254375 -0.3087340082 0 1.9713094146 2.6544586793 -0.5337228693 0 0.5221669346 2.7630267497 -1.0617154206 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8336,-1.3578,-.1086;2.0415,-.8157,-.5495;-.2251,-.8326,-.9485;.7975,-2.7273,-.1278;.5896,-.893,1.2974;-.1019,-1.4526,1.7808;.3472,.1208,1.4177;-2.1373,1.781,-.6427;-1.0195,1.614,-2.8965;-.0692,1.4994,1.582;.422,2.1143,.9746;-1.381,-2.1679,2.3689;-1.3554,-3.1288,2.4138;-1.0061,1.6066,1.3423;-2.0634,-1.9256,1.697;-2.5784,1.6392,.2207;-3.2504,2.3219,.3126;-.8653,1.5973,-1.9466;-.5157,.7089,-1.7372;-2.8032,-1.2206,.2834;-2.9296,-.258,.348;-2.1019,-1.3165,-.3767;3.3601,1.5909,-.9793;3.0513,.6818,-.8375;4.2535,1.6338,-.6269;1.084,3,-.3087;1.9713,2.6545,-.5337;.5222,2.763,-1.0617; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF1 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 8h2O-BF3/ CONF104 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 950.5532592790 28 28 28 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) -0.0299026439 0.000000 1.395464 0.000000 1.449798 2.301501 0.000000 1.370152 2.319436 2.304162 0.000000 1.500810 2.350561 2.389815 2.332152 0.000000 2.110468 3.229602 2.801514 2.465008 1.012442 0.000000 2.179955 2.759959 2.614427 3.271473 1.049225 1.676034 0.000000 4.354700 4.920792 3.252860 5.403997 4.283716 4.524656 3.629716 0.000000 4.476289 4.558634 3.226682 5.460208 5.144178 5.667703 4.765501 2.521340 0.000000 3.440430 3.789190 3.444711 4.641041 2.497666 2.958852 1.449476 3.050628 4.579732 0.000000 3.660278 3.678350 3.577829 4.979637 3.029148 3.694178 2.043511 3.045805 4.160979 0.994132 0.000000 3.420383 4.696748 3.758242 3.360369 2.580083 1.579113 3.021541 5.023540 6.492922 3.973557 4.850969 0.000000 3.780381 5.066680 4.225588 3.354982 3.166769 2.186699 3.801463 5.836132 7.127887 4.875095 5.720177 0.962296 0.000000 3.778541 4.328363 3.436210 4.919050 2.965873 3.220069 2.011257 2.291348 4.238846 0.973113 1.559633 3.929591 4.867723 0.000000 3.460565 4.809302 3.401911 3.486731 2.874779 2.019435 3.174416 4.383955 5.892305 3.964953 4.797884 0.987810 1.569317 3.704110 0.000000 4.553219 5.288029 3.607608 5.530305 4.196095 4.257463 3.506827 0.979878 3.485403 2.858184 3.129930 4.532393 5.388831 1.931590 3.892640 0.000000 5.513274 6.212245 4.549038 6.486419 5.103972 5.129831 4.359952 1.563389 3.972022 3.522548 3.737356 5.280268 6.141361 2.570699 4.622430 0.962347 0.000000 3.872523 4.027880 2.703753 4.977440 4.340640 4.876216 3.868914 1.830746 0.962555 3.618631 3.233816 5.750272 6.448957 3.291855 5.207859 2.762833 3.364136 0.000000 2.957018 3.205386 1.755769 4.015260 3.605055 4.149641 3.323253 2.230883 1.554638 3.441192 3.195042 5.087714 5.715263 3.244952 4.596729 2.992220 3.779141 0.977375 0.000000 3.660450 4.932471 2.883565 3.924816 3.556217 3.097261 3.607151 3.211084 4.618287 4.069439 4.690573 2.696194 3.205648 3.513456 1.744356 2.869349 3.570772 4.082721 3.610877 0.000000 3.947080 5.082172 3.053773 4.496088 3.699847 3.387530 3.467738 2.401453 4.204781 3.576774 4.153716 3.182705 3.871302 2.857460 2.313202 1.933638 2.600022 3.601164 3.333143 0.973040 0.000000 2.947943 4.177110 2.020758 3.233961 3.197747 2.944957 3.359097 3.109125 4.013586 3.987190 4.468318 2.963557 3.410071 3.563725 2.161656 3.052879 3.877138 3.533212 2.910162 0.967863 1.526677 0.000000 3.979426 2.777569 4.327566 5.093012 4.362192 5.372766 4.121192 5.511037 4.780925 4.281217 3.567109 6.915005 7.484993 4.945134 6.995940 6.058759 6.775150 4.334778 4.046579 6.891009 6.688858 6.216858 0.000000 3.099862 1.828927 3.611125 4.147916 3.619047 4.621002 3.565433 5.307338 4.656136 4.032317 3.499805 6.168218 6.671639 4.697800 6.275537 5.807724 6.612398 4.172299 3.678853 6.257067 6.169238 5.546206 0.970516 0.000000 4.573143 3.301314 5.122881 5.586783 4.848887 5.855979 4.661367 6.392517 5.740682 4.856201 4.180421 7.428015 7.961679 5.616234 7.614013 6.884262 7.593707 5.286308 4.983342 7.666393 7.491724 7.011218 0.961282 1.547870 0.000000 4.369552 3.941379 4.100226 5.737339 4.240226 5.059483 3.437070 3.460390 3.611423 2.675194 1.694023 6.320874 7.136224 3.005985 6.179887 3.942732 4.430880 2.906884 3.138306 5.768450 5.211032 5.365311 2.759773 3.086109 3.466067 0.000000 4.192015 3.470886 4.141941 5.523223 4.224507 5.150073 3.586810 4.201862 3.950981 3.158186 2.228718 6.551226 7.293935 3.671854 6.498637 4.722262 5.300292 3.340703 3.379213 6.203251 5.768779 5.690686 1.805170 2.269366 2.501752 0.978468 0.000000 4.241008 3.921465 3.674185 5.575995 4.351575 5.122576 3.627611 2.865792 2.657736 2.989299 2.139501 6.301216 7.093556 3.074431 6.023221 3.538510 4.039258 2.016700 2.398548 5.360702 4.798822 4.898707 3.071624 3.283023 3.922617 0.968905 1.546149 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3301,-1.5496,.3874;-.9784,-2.0345,.3875;.3729,-.3784,1.2409;1.2619,-2.4603,.8112;.6787,-1.124,-1.0089;1.6764,-1.0287,-1.1521;.2026,-.2596,-1.3653;-.0145,2.7864,.5968;-1.4345,1.9717,2.5143;-.3879,.9791,-1.8323;-1.3356,1.0734,-1.5473;3.1995,-.618,-1.2244;3.8407,-1.2969,-.9921;.0678,1.7456,-1.4429;3.245,.0775,-.5244;.6754,2.9669,-.0752;.6913,3.9184,-.2185;-1.1865,1.8009,1.6001;-.7472,.9279,1.5897;2.7553,1.1686,.7454;2.2178,1.9165,.4316;2.1263,.626,1.2421;-3.601,-1.3236,-.1884;-2.7413,-1.7287,.0086;-4.0885,-1.9612,-.7174;-2.8161,1.2628,-.7462;-3.2453,.3922,-.622;-2.5581,1.5464,.1436; 0.6316238 0.4974573 0.3673048 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= 360 RedAO= T EigKep= 1.64D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.510842313912 -936.510842314 1 9.336466116803e+02 -4.121988469199e+03 1.301307658569e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.1611 173.14 0.0177 0.000 56 57 0.69682 -936.247677852 2 Singlet-A 7.5284 164.69 0.0204 0.000 55 57 0.68403 55 58 0.12826 3 Singlet-A 7.7058 160.90 0.0372 0.000 53 57 0.20574 54 57 0.62609 54 58 -0.10369 54 59 0.15216 4 Singlet-A 7.7675 159.62 0.0228 0.000 53 57 0.65822 54 57 -0.16458 54 59 -0.11905 5 Singlet-A 8.0066 154.85 0.0263 0.000 51 57 -0.18177 52 57 0.61295 52 58 0.22125 55 58 -0.10527 6 Singlet-A 8.0581 153.86 0.0117 0.000 50 57 -0.13910 51 57 0.34188 52 57 0.13419 54 57 -0.15340 56 58 -0.31953 56 59 0.41195 7 Singlet-A 8.0757 153.53 0.0065 0.000 50 57 -0.16724 51 57 0.50477 51 59 -0.10162 52 57 0.11441 54 57 0.11672 56 58 0.26985 56 59 -0.26031 8 Singlet-A 8.1922 151.34 0.0630 0.000 50 57 0.48198 51 57 0.18538 54 59 -0.14010 56 58 -0.31166 56 59 -0.13675 56 60 -0.18301 9 Singlet-A 8.2593 150.11 0.0339 0.000 48 57 0.10442 50 57 0.38808 54 58 -0.10615 54 59 0.15351 56 58 0.40071 56 59 0.22889 56 60 0.17740 10 Singlet-A 8.3142 149.12 0.0119 0.000 54 57 -0.15833 54 58 -0.20780 54 59 0.42482 54 60 0.17871 55 58 -0.12203 56 58 -0.13542 56 59 -0.36638 11 Singlet-A 8.3380 148.70 0.0431 0.000 52 57 0.19150 52 58 -0.13315 55 57 -0.12730 55 58 0.57904 55 59 0.19197 12 Singlet-A 8.4869 146.09 0.0081 0.000 56 58 -0.14610 56 59 -0.16595 56 60 0.64245 13 Singlet-A 8.5813 144.48 0.0277 0.000 52 57 -0.20297 52 58 0.50286 52 59 0.20241 53 58 0.20233 54 58 0.10731 55 58 0.25029 14 Singlet-A 8.6744 142.93 0.0008 0.000 53 58 0.14735 55 58 -0.19945 55 59 0.53907 55 60 -0.34569 15 Singlet-A 8.6995 142.52 0.0040 0.000 52 58 -0.22443 53 58 0.52070 53 59 -0.11379 54 58 0.33698 55 59 -0.12401 16 Singlet-A 8.7710 141.36 0.0061 0.000 48 57 0.11239 49 57 -0.26091 52 59 -0.10603 53 59 0.52031 54 58 0.20212 54 59 0.24667 17 Singlet-A 8.7953 140.97 0.0081 0.000 48 57 -0.10823 49 57 0.38723 53 58 -0.28529 54 58 0.41749 54 59 0.19645 54 60 0.14269 18 Singlet-A 8.8287 140.43 0.0082 0.000 49 57 0.48630 53 58 0.21183 53 59 0.36796 54 58 -0.22118 19 Singlet-A 8.8655 139.85 0.0323 0.000 47 57 -0.25594 48 57 0.56534 50 57 -0.18993 53 59 -0.12547 20 Singlet-A 8.9264 138.90 0.0008 0.000 55 59 0.36710 55 60 0.58051 PT9311.600S Fri May 5 12:23:22 2023 -24.66749 -24.65749 -24.64545 -19.17382 -19.17146 -19.16894 -19.14733 -19.14023 -19.13698 -19.13604 -19.12181 -6.87749 -1.21529 -1.17420 -1.16821 -1.07370 -1.06609 -1.05384 -1.03953 -1.03226 -1.02578 -1.02230 -1.00662 -0.60712 -0.59405 -0.59225 -0.57780 -0.56321 -0.55876 -0.55011 -0.54576 -0.53856 -0.53653 -0.51499 -0.50448 -0.46077 -0.45643 -0.44612 -0.43161 -0.42933 -0.42533 -0.41605 -0.41257 -0.41044 -0.39625 -0.39157 -0.38358 -0.38045 -0.37617 -0.36566 -0.36068 -0.34612 -0.33909 -0.33483 -0.33185 -0.31712 -0.02595 0.00488 0.00957 0.01858 0.04483 0.05543 0.06633 0.07329 0.08263 0.09664 0.09881 0.10901 0.11567 0.12086 0.12358 0.13357 0.13881 0.14521 0.15334 0.15778 0.16243 0.16501 0.18003 0.18498 0.18766 0.19146 0.19567 0.20071 0.20751 0.20922 0.21830 0.22282 0.22983 0.23373 0.23523 0.23825 0.24668 0.25516 0.26031 0.26307 0.26629 0.27397 0.28280 0.28797 0.28948 0.29076 0.30210 0.30599 0.31156 0.32159 0.33349 0.33769 0.34212 0.34890 0.35221 0.36938 0.37739 0.38379 0.40027 0.42102 0.42201 0.43714 0.44872 0.45618 0.48014 0.49276 0.49594 0.51032 0.51445 0.52125 0.52456 0.53704 0.54531 0.55607 0.56607 0.57140 0.57574 0.58167 0.59255 0.60608 0.61762 0.62558 0.64146 0.64854 0.65666 0.68618 0.69536 0.78362 0.90931 0.92570 0.92730 0.95540 0.96163 0.96631 0.98606 0.99072 0.99440 0.99693 1.00777 1.01042 1.01786 1.02684 1.02998 1.03566 1.04382 1.05202 1.06179 1.08336 1.08728 1.10448 1.10748 1.12563 1.15727 1.18397 1.22526 1.23331 1.24400 1.25857 1.26456 1.27185 1.28254 1.29131 1.31079 1.31644 1.33539 1.33647 1.35652 1.36010 1.36931 1.37175 1.38934 1.39169 1.40565 1.41365 1.41734 1.42113 1.43791 1.44111 1.45617 1.46886 1.47958 1.49223 1.50136 1.51339 1.52604 1.54454 1.55470 1.56772 1.57747 1.58657 1.60066 1.63333 1.64584 1.66534 1.67472 1.67954 1.70679 1.71343 1.75097 1.76451 1.76979 1.78812 1.80991 1.82807 1.87220 1.97908 1.99460 2.00524 2.00598 2.00985 2.04840 2.07722 2.09724 2.12330 2.14727 2.18325 2.21790 2.24178 2.25410 2.27502 2.28710 2.31073 2.33054 2.34019 2.36679 2.39907 2.40194 2.43384 2.46606 2.48089 2.48797 2.57903 2.58830 2.62317 2.63431 2.65135 2.66513 2.70076 2.71423 2.77695 2.80426 2.82641 2.83038 2.89481 3.03404 3.06846 3.09012 3.09564 3.10419 3.11291 3.11577 3.11889 3.13026 3.14244 3.16191 3.16864 3.18181 3.21915 3.24944 3.26962 3.29066 3.29492 3.30245 3.31455 3.32228 3.34771 3.35651 3.44958 3.63869 3.65756 3.67499 3.68656 3.71011 3.71723 3.73568 3.77521 3.79256 3.80093 3.80212 3.80663 3.82351 3.83785 3.86202 3.87217 3.88032 3.88873 3.90819 3.90901 3.91613 3.92885 3.93486 3.94300 3.98011 4.07274 4.23953 4.24779 4.38543 4.64562 4.68411 4.96232 4.97868 4.98497 4.98696 4.99266 5.02313 5.04664 5.09293 5.32196 5.35105 5.37654 5.38079 5.40215 5.43225 5.44477 5.54180 5.60708 5.62694 5.63470 5.63587 5.65245 5.68673 5.69730 5.79717 6.31784 6.33565 6.37143 6.40147 6.42569 6.46743 6.51790 6.66116 6.69241 14.56340 49.85721 49.86471 49.87644 49.88703 49.90747 49.91400 49.94839 49.96084 66.82951 66.83797 66.84699 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.971879 -0.395389 -0.453111 -0.340137 -0.844573 0.506397 0.558187 0.360631 0.312502 -0.702354 0.403176 -0.661211 0.278880 0.326946 0.376817 -0.704616 0.314190 -0.636579 0.292827 -0.539693 0.338076 0.239850 -0.630820 0.318260 0.280465 -0.673860 0.395399 0.307859 -0.00000 -0.3724 3.2213 1.6668 3.6461 -74.0136 -63.9657 -75.7724 3.2743 -4.0591 10.6116 -2.7631 7.2849 -4.5218 3.2743 -4.0591 10.6116 11.3547 67.9652 42.8679 -5.3648 -58.9774 -12.3636 -19.0230 7.1224 -4.7961 -21.5399 -1721.1751 -1006.4268 -518.5228 12.6419 19.3558 85.7432 29.9903 -21.6432 50.6655 -452.7862 -411.1335 -284.2332 74.6568 -32.8284 -12.1663 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ16 LAMSABHI 05-May-2023 0 Electronic spectrum 8h2O-BF3/ CONF104 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5108423 RMSD=2.414e-09 PG=C01 [X(B1F3H16O8)] 0 0.83357431 -1.3577548454 -0.1086493199 0 2.0415071329 -0.8156817009 -0.5495281011 0 -0.2250845063 -0.8325867813 -0.9485035811 0 0.7974723275 -2.7272977323 -0.1277654656 0 0.5895601928 -0.8929832308 1.2973643525 0 -0.1019485695 -1.4526098605 1.7807614739 0 0.3472349942 0.1207601117 1.4176766369 0 -2.137324077 1.7810221207 -0.6427439347 0 -1.0194569206 1.6139582957 -2.8965451535 0 -0.0691498665 1.4993788595 1.5820405222 0 0.4219978527 2.1142537476 0.9745861742 0 -1.3810317123 -2.1679073521 2.3688886123 0 -1.3554356761 -3.1288125561 2.4138239093 0 -1.0061434394 1.6066393471 1.3422737516 0 -2.0634229213 -1.9256042736 1.6970252905 0 -2.5784041199 1.6392017715 0.2206776747 0 -3.2503981916 2.3219050517 0.3126085174 0 -0.8653389993 1.5972795788 -1.9465549138 0 -0.5157483076 0.7088950142 -1.7372194304 0 -2.8032411681 -1.2206378526 0.28335265 0 -2.9295939384 -0.2580069456 0.3480359191 0 -2.1018683781 -1.3164948936 -0.3766830109 0 3.3601388511 1.5908518457 -0.9792939658 0 3.051279259 0.68179002 -0.8374736036 0 4.2534778393 1.6337810814 -0.6269212817 0 1.0839745666 3.0000254375 -0.3087340082 0 1.9713094146 2.6544586793 -0.5337228693 0 0.5221669346 2.7630267497 -1.0617154206 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8336,-1.3578,-.1086;2.0415,-.8157,-.5495;-.2251,-.8326,-.9485;.7975,-2.7273,-.1278;.5896,-.893,1.2974;-.1019,-1.4526,1.7808;.3472,.1208,1.4177;-2.1373,1.781,-.6427;-1.0195,1.614,-2.8965;-.0692,1.4994,1.582;.422,2.1143,.9746;-1.381,-2.1679,2.3689;-1.3554,-3.1288,2.4138;-1.0061,1.6066,1.3423;-2.0634,-1.9256,1.697;-2.5784,1.6392,.2207;-3.2504,2.3219,.3126;-.8653,1.5973,-1.9466;-.5157,.7089,-1.7372;-2.8032,-1.2206,.2834;-2.9296,-.258,.348;-2.1019,-1.3165,-.3767;3.3601,1.5909,-.9793;3.0513,.6818,-.8375;4.2535,1.6338,-.6269;1.084,3,-.3087;1.9713,2.6545,-.5337;.5222,2.763,-1.0617; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF1 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 8h2O-BF3/ CONF104 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 684 A 612 A 612 872 684 56 56 950.5532592790 28 28 28 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) -0.0299026439 0.000000 1.395464 0.000000 1.449798 2.301501 0.000000 1.370152 2.319436 2.304162 0.000000 1.500810 2.350561 2.389815 2.332152 0.000000 2.110468 3.229602 2.801514 2.465008 1.012442 0.000000 2.179955 2.759959 2.614427 3.271473 1.049225 1.676034 0.000000 4.354700 4.920792 3.252860 5.403997 4.283716 4.524656 3.629716 0.000000 4.476289 4.558634 3.226682 5.460208 5.144178 5.667703 4.765501 2.521340 0.000000 3.440430 3.789190 3.444711 4.641041 2.497666 2.958852 1.449476 3.050628 4.579732 0.000000 3.660278 3.678350 3.577829 4.979637 3.029148 3.694178 2.043511 3.045805 4.160979 0.994132 0.000000 3.420383 4.696748 3.758242 3.360369 2.580083 1.579113 3.021541 5.023540 6.492922 3.973557 4.850969 0.000000 3.780381 5.066680 4.225588 3.354982 3.166769 2.186699 3.801463 5.836132 7.127887 4.875095 5.720177 0.962296 0.000000 3.778541 4.328363 3.436210 4.919050 2.965873 3.220069 2.011257 2.291348 4.238846 0.973113 1.559633 3.929591 4.867723 0.000000 3.460565 4.809302 3.401911 3.486731 2.874779 2.019435 3.174416 4.383955 5.892305 3.964953 4.797884 0.987810 1.569317 3.704110 0.000000 4.553219 5.288029 3.607608 5.530305 4.196095 4.257463 3.506827 0.979878 3.485403 2.858184 3.129930 4.532393 5.388831 1.931590 3.892640 0.000000 5.513274 6.212245 4.549038 6.486419 5.103972 5.129831 4.359952 1.563389 3.972022 3.522548 3.737356 5.280268 6.141361 2.570699 4.622430 0.962347 0.000000 3.872523 4.027880 2.703753 4.977440 4.340640 4.876216 3.868914 1.830746 0.962555 3.618631 3.233816 5.750272 6.448957 3.291855 5.207859 2.762833 3.364136 0.000000 2.957018 3.205386 1.755769 4.015260 3.605055 4.149641 3.323253 2.230883 1.554638 3.441192 3.195042 5.087714 5.715263 3.244952 4.596729 2.992220 3.779141 0.977375 0.000000 3.660450 4.932471 2.883565 3.924816 3.556217 3.097261 3.607151 3.211084 4.618287 4.069439 4.690573 2.696194 3.205648 3.513456 1.744356 2.869349 3.570772 4.082721 3.610877 0.000000 3.947080 5.082172 3.053773 4.496088 3.699847 3.387530 3.467738 2.401453 4.204781 3.576774 4.153716 3.182705 3.871302 2.857460 2.313202 1.933638 2.600022 3.601164 3.333143 0.973040 0.000000 2.947943 4.177110 2.020758 3.233961 3.197747 2.944957 3.359097 3.109125 4.013586 3.987190 4.468318 2.963557 3.410071 3.563725 2.161656 3.052879 3.877138 3.533212 2.910162 0.967863 1.526677 0.000000 3.979426 2.777569 4.327566 5.093012 4.362192 5.372766 4.121192 5.511037 4.780925 4.281217 3.567109 6.915005 7.484993 4.945134 6.995940 6.058759 6.775150 4.334778 4.046579 6.891009 6.688858 6.216858 0.000000 3.099862 1.828927 3.611125 4.147916 3.619047 4.621002 3.565433 5.307338 4.656136 4.032317 3.499805 6.168218 6.671639 4.697800 6.275537 5.807724 6.612398 4.172299 3.678853 6.257067 6.169238 5.546206 0.970516 0.000000 4.573143 3.301314 5.122881 5.586783 4.848887 5.855979 4.661367 6.392517 5.740682 4.856201 4.180421 7.428015 7.961679 5.616234 7.614013 6.884262 7.593707 5.286308 4.983342 7.666393 7.491724 7.011218 0.961282 1.547870 0.000000 4.369552 3.941379 4.100226 5.737339 4.240226 5.059483 3.437070 3.460390 3.611423 2.675194 1.694023 6.320874 7.136224 3.005985 6.179887 3.942732 4.430880 2.906884 3.138306 5.768450 5.211032 5.365311 2.759773 3.086109 3.466067 0.000000 4.192015 3.470886 4.141941 5.523223 4.224507 5.150073 3.586810 4.201862 3.950981 3.158186 2.228718 6.551226 7.293935 3.671854 6.498637 4.722262 5.300292 3.340703 3.379213 6.203251 5.768779 5.690686 1.805170 2.269366 2.501752 0.978468 0.000000 4.241008 3.921465 3.674185 5.575995 4.351575 5.122576 3.627611 2.865792 2.657736 2.989299 2.139501 6.301216 7.093556 3.074431 6.023221 3.538510 4.039258 2.016700 2.398548 5.360702 4.798822 4.898707 3.071624 3.283023 3.922617 0.968905 1.546149 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3301,-1.5496,.3874;-.9784,-2.0345,.3875;.3729,-.3784,1.2409;1.2619,-2.4603,.8112;.6787,-1.124,-1.0089;1.6764,-1.0287,-1.1521;.2026,-.2596,-1.3653;-.0145,2.7864,.5968;-1.4345,1.9717,2.5143;-.3879,.9791,-1.8323;-1.3356,1.0734,-1.5473;3.1995,-.618,-1.2244;3.8407,-1.2969,-.9921;.0678,1.7456,-1.4429;3.245,.0775,-.5244;.6754,2.9669,-.0752;.6913,3.9184,-.2185;-1.1865,1.8009,1.6001;-.7472,.9279,1.5897;2.7553,1.1686,.7454;2.2178,1.9165,.4316;2.1263,.626,1.2421;-3.601,-1.3236,-.1884;-2.7413,-1.7287,.0086;-4.0885,-1.9612,-.7174;-2.8161,1.2628,-.7462;-3.2453,.3922,-.622;-2.5581,1.5464,.1436; 0.6316238 0.4974573 0.3673048 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= 612 RedAO= T EigKep= 3.31D-05 NBF= 612 NBsUse= 612 1.00D-06 EigRej= -1.00D+00 NBFU= 612 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= 684 684 684 684 684 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.517295297095 -936.558302029277 -0.041006732182 -936.558509550427 -0.000207521150 -936.558786648631 -0.000277098203 -936.558804592470 -0.000017943839 -936.558805836380 -0.000001243910 -936.558805911052 -0.000000074672 -936.558805924350 -0.000000013298 -936.558805924480 -0.000000000130 -936.558805924547 -0.000000000067 -936.558805925 10 9.335040142450e+02 -4.122219508608e+03 1.301633331804e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414629834 LenY= 1414161294 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. PT4377.300S Fri May 5 12:32:30 2023 -24.66364 -24.65446 -24.64231 -19.17110 -19.16794 -19.16699 -19.14633 -19.13885 -19.13611 -19.13508 -19.12144 -6.86548 -1.20999 -1.16968 -1.16342 -1.06988 -1.06267 -1.05066 -1.03716 -1.02963 -1.02334 -1.01992 -1.00464 -0.60234 -0.59022 -0.58859 -0.57436 -0.56040 -0.55565 -0.54762 -0.54351 -0.53614 -0.53297 -0.51074 -0.50041 -0.45918 -0.45457 -0.44401 -0.42916 -0.42845 -0.42308 -0.41490 -0.41072 -0.40927 -0.39463 -0.39023 -0.38185 -0.37939 -0.37450 -0.36423 -0.35932 -0.34544 -0.33831 -0.33417 -0.33155 -0.31726 -0.02542 0.00489 0.00937 0.01833 0.04406 0.05458 0.06534 0.07239 0.08162 0.09554 0.09819 0.10840 0.11491 0.12014 0.12284 0.13154 0.13844 0.14393 0.15090 0.15732 0.15979 0.16203 0.17724 0.18224 0.18586 0.18782 0.18990 0.19853 0.20288 0.20649 0.21598 0.21871 0.22391 0.22988 0.23184 0.23405 0.24304 0.24648 0.25610 0.25727 0.25958 0.26617 0.27677 0.27788 0.28394 0.28688 0.29502 0.29958 0.30248 0.30865 0.32377 0.32596 0.33066 0.33596 0.34284 0.35439 0.36766 0.37124 0.38801 0.40070 0.40573 0.41038 0.41900 0.43096 0.44330 0.45802 0.46260 0.47193 0.47405 0.48377 0.48784 0.49949 0.50538 0.51199 0.51666 0.52378 0.53065 0.53839 0.54661 0.55232 0.56001 0.57147 0.58065 0.58786 0.60024 0.60544 0.61325 0.62090 0.63411 0.63918 0.65445 0.65801 0.67141 0.67914 0.68511 0.69580 0.71074 0.72524 0.72906 0.74624 0.76130 0.76717 0.77656 0.77979 0.79547 0.80254 0.80896 0.82404 0.82872 0.82932 0.84129 0.85626 0.85770 0.87102 0.87257 0.88018 0.88906 0.89070 0.90397 0.91234 0.91737 0.92774 0.94083 0.95119 0.95464 0.95742 0.97402 0.97698 0.98050 0.98470 0.99164 1.00431 1.00793 1.01773 1.02027 1.02882 1.04677 1.05221 1.05753 1.06166 1.07056 1.07619 1.08035 1.08159 1.09193 1.10053 1.10907 1.12187 1.12738 1.14079 1.14720 1.15930 1.17152 1.17352 1.18348 1.19288 1.20047 1.20450 1.21309 1.22070 1.23087 1.23315 1.25421 1.25963 1.26597 1.28087 1.28152 1.29352 1.30014 1.30828 1.32364 1.32787 1.33245 1.34647 1.35032 1.35441 1.37396 1.37779 1.38277 1.38745 1.40487 1.40745 1.41967 1.42894 1.43418 1.44880 1.45218 1.46330 1.47778 1.48751 1.49198 1.50408 1.51331 1.53202 1.53820 1.53868 1.54269 1.55900 1.57768 1.58104 1.60824 1.61975 1.62326 1.64076 1.64920 1.65400 1.66798 1.67697 1.69146 1.69792 1.71518 1.73759 1.74242 1.75906 1.77007 1.78374 1.81721 1.82312 1.84108 1.87114 1.89839 1.91859 1.92684 1.94584 1.95328 1.97773 1.98941 2.00468 2.03148 2.05340 2.07546 2.08250 2.10400 2.13156 2.14294 2.17915 2.20385 2.21859 2.25615 2.27182 2.27959 2.32344 2.34481 2.40568 2.47065 2.53417 2.60056 2.61593 2.65288 2.67037 2.68139 2.69878 2.72085 2.72859 2.74893 2.76593 2.77404 2.79711 2.81103 2.83654 2.84036 2.86381 2.88183 2.93729 2.95590 3.00558 3.01889 3.06480 3.09117 3.13382 3.14381 3.14505 3.15620 3.17161 3.19109 3.23591 3.24287 3.25281 3.26616 3.28375 3.31423 3.31908 3.33699 3.33972 3.35652 3.36365 3.36817 3.39030 3.39556 3.40061 3.40557 3.41782 3.43351 3.43857 3.44464 3.44830 3.46373 3.46820 3.48141 3.49716 3.50063 3.50894 3.52996 3.53261 3.55848 3.57351 3.59636 3.63515 3.65656 3.70626 3.74077 3.75679 3.78391 3.81241 3.85231 3.86332 3.92852 3.96477 3.98267 4.00244 4.01313 4.01999 4.07551 4.07966 4.10344 4.11161 4.11655 4.13835 4.16792 4.18792 4.20034 4.20942 4.25413 4.26975 4.27789 4.30266 4.31553 4.33669 4.34645 4.35460 4.36010 4.38876 4.41780 4.59524 4.61460 4.61799 4.62854 4.65174 4.65936 4.68211 4.68442 4.69435 4.70322 4.71145 4.72230 4.72870 4.74179 4.76407 4.78124 4.78518 4.80362 4.80772 4.82182 4.82632 4.83620 4.87126 4.88096 4.89571 4.93681 4.96469 4.98202 4.99238 5.01304 5.03851 5.05236 5.06224 5.06677 5.07670 5.08180 5.11085 5.11807 5.13422 5.13922 5.15163 5.16285 5.17015 5.19487 5.20061 5.21870 5.22373 5.22821 5.25181 5.26601 5.27414 5.28109 5.28734 5.29204 5.30087 5.30567 5.31177 5.32230 5.34370 5.35532 5.37587 5.38162 5.40218 5.41132 5.42354 5.44001 5.45342 5.46092 5.47347 5.47933 5.49146 5.50865 5.51723 5.53796 5.54076 5.56000 5.57202 5.57918 5.58906 5.59523 5.59762 5.60833 5.62696 5.66071 5.66487 5.67326 5.69854 5.72168 5.74070 5.74942 5.75344 5.77043 5.77432 5.79355 5.79742 5.81410 5.87189 5.89582 5.93025 6.09748 6.43836 6.44638 6.51744 6.54466 6.56013 6.58422 6.63993 6.64404 6.65214 6.65518 6.66538 6.70396 6.74493 6.74952 6.75689 6.82468 6.85429 6.89347 6.92393 6.94207 6.94724 6.96086 6.96462 6.97196 6.98390 6.98822 6.99620 7.01413 7.02453 7.03068 7.05176 7.05399 7.08955 7.09344 7.12958 7.14670 7.20281 7.24319 7.33656 7.37287 7.43862 7.45957 7.48016 7.65786 8.03530 8.05325 14.32733 14.33425 14.34971 14.37052 14.37585 14.37712 14.39066 14.40137 14.40430 14.41236 14.41825 14.42256 14.42753 14.43675 14.44006 14.44440 14.44977 14.45384 14.45852 14.47165 14.47726 14.49335 14.49872 14.60115 14.64806 14.65811 14.66095 14.66885 14.67265 14.68684 14.69557 14.76888 14.93703 15.02891 15.03267 15.03895 15.04557 15.07440 15.08527 15.08645 16.01596 19.33118 19.34931 19.36482 19.36660 19.37579 19.39952 19.40929 19.42495 19.45860 19.47719 19.50271 19.58121 19.59522 19.65794 19.70496 49.98219 50.00076 50.00636 50.01548 50.03784 50.04996 50.07075 50.12072 66.99357 67.06653 67.09416 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.136473 -0.477584 -0.439207 -0.344007 -1.074305 0.529266 0.707304 0.362680 0.274444 -0.758091 0.423888 -0.673102 0.229269 0.311658 0.426117 -0.632825 0.267904 -0.621913 0.344057 -0.601307 0.331128 0.269680 -0.683294 0.438355 0.241985 -0.652907 0.384031 0.280301 -0.00000 -0.3396 3.2705 1.4522 3.5945 -72.9090 -63.9207 -74.9338 3.1041 -4.0555 10.1515 -2.3211 6.6671 -4.3460 3.1041 -4.0555 10.1515 10.3379 66.7171 40.5748 -4.9623 -55.9194 -12.5138 -18.2197 6.9876 -5.0478 -20.5330 -1702.8463 -1009.2466 -513.7722 13.3914 20.0607 82.4418 27.7399 -21.9177 48.7510 -451.3744 -405.8103 -283.2657 72.4588 -32.4896 -13.1060 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ16 LAMSABHI 05-May-2023 0 Single Point 8h2O-BF3/ CONF104 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5588059 RMSD=2.648e-09 Dipole=-0.9680558,0.8042775,-0.6449325 Quadrupole=5.4100037,-5.0101409,-0.3998628,-3.8173249,3.0118032,-6.2822701 PG=C01 [X(B1F3H16O8)] 0 0.83357431 -1.3577548454 -0.1086493199 0 2.0415071329 -0.8156817009 -0.5495281011 0 -0.2250845063 -0.8325867813 -0.9485035811 0 0.7974723275 -2.7272977323 -0.1277654656 0 0.5895601928 -0.8929832308 1.2973643525 0 -0.1019485695 -1.4526098605 1.7807614739 0 0.3472349942 0.1207601117 1.4176766369 0 -2.137324077 1.7810221207 -0.6427439347 0 -1.0194569206 1.6139582957 -2.8965451535 0 -0.0691498665 1.4993788595 1.5820405222 0 0.4219978527 2.1142537476 0.9745861742 0 -1.3810317123 -2.1679073521 2.3688886123 0 -1.3554356761 -3.1288125561 2.4138239093 0 -1.0061434394 1.6066393471 1.3422737516 0 -2.0634229213 -1.9256042736 1.6970252905 0 -2.5784041199 1.6392017715 0.2206776747 0 -3.2503981916 2.3219050517 0.3126085174 0 -0.8653389993 1.5972795788 -1.9465549138 0 -0.5157483076 0.7088950142 -1.7372194304 0 -2.8032411681 -1.2206378526 0.28335265 0 -2.9295939384 -0.2580069456 0.3480359191 0 -2.1018683781 -1.3164948936 -0.3766830109 0 3.3601388511 1.5908518457 -0.9792939658 0 3.051279259 0.68179002 -0.8374736036 0 4.2534778393 1.6337810814 -0.6269212817 0 1.0839745666 3.0000254375 -0.3087340082 0 1.9713094146 2.6544586793 -0.5337228693 0 0.5221669346 2.7630267497 -1.0617154206