Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 7H2O-BF3/ CONF95 water EM64L-G16RevC.01 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 25 25 51 51 326 (5D, 7F) 6-311+G(d,p) 69 69 C1[X(BF3H14O7)] C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 179.80200959999996 0 1 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5264,1.8014,.8772;.8859,1.411,1.7737;1.2646,1.6998,.1472;.9294,1.2754,3.7514;.9954,.682,-3.0566;.9499,-.2686,-2.9108;-1.403,.3097,.0164;-.2564,1.2347,.5819;.0718,.994,-2.9135;-2.2493,.4807,.4458;1.4045,.8622,3.0216;1.1496,-.0955,3.0509;.7078,-1.7183,3.0218;1.4046,-2.1572,2.5223;-.063,-1.7625,2.4381;2.2788,1.5435,-.895;2.8348,.8029,-.6269;1.8139,1.2299,-1.7177;-1.5321,1.5093,-2.5104;-1.553,1.1469,-1.6046;-2.1138,.9268,-3.0092;-1.1033,-1.119,-.1211;-1.4232,-1.8049,1.0773;-1.8289,-1.7029,-1.163;.2611,-1.2496,-.3824; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071854/Gau-29245.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071854/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CONF95 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 7H2O-BF3/ CONF95 water 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 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 (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 1 1 1 2 3 4 5 5 5 7 7 7 7 9 11 12 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 6 9 18 8 10 20 22 19 12 13 14 15 17 18 20 21 23 24 25 1.0418 1.0431 1.0105 1.4585 1.4626 0.9638 0.9627 0.9853 1.6621 1.578 0.9642 1.8306 1.4663 1.7322 0.9916 1.682 0.9632 0.9678 0.9641 0.9957 0.9758 0.9626 1.4173 1.3975 1.3953 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 2 2 3 6 6 9 8 8 8 10 10 20 2 2 4 12 12 14 3 3 17 9 9 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 9 18 18 10 20 22 20 22 22 4 12 12 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 108.7593 107.9801 106.7967 104.2604 103.1112 103.8998 111.9796 96.2431 117.143 103.9626 113.2006 112.2909 108.1395 107.3 105.3615 104.9871 105.2917 104.0403 106.4975 107.3801 104.8944 97.2038 105.0118 104.085 110.251 111.7716 107.9812 108.1148 109.4981 109.2026 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 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 1 1 1 5 11 5 7 1 1 1 5 11 5 7 2 3 8 9 12 18 20 2 3 8 9 12 18 20 11 16 7 19 13 16 19 11 16 7 19 13 16 19 17 14 5 1 5 7 6 17 14 5 1 5 7 6 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 179.3514 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 179.9401 175.3161 175.233 177.2963 177.983 171.9696 179.823 178.7401 178.5456 182.0397 180.1727 179.5429 179.0176 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 D41 2 2 2 3 3 3 3 3 8 8 2 2 8 8 6 6 9 9 6 6 18 18 8 8 10 10 22 22 8 8 8 10 10 10 20 20 20 2 2 4 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 7 7 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 13 13 13 13 10 20 22 10 20 22 4 12 4 12 17 18 17 18 3 17 3 17 20 21 20 21 9 21 9 21 9 21 23 24 25 23 24 25 23 24 25 14 15 14 15 80.249 -171.944 -53.9259 -163.913 -56.106 61.9121 155.7365 -90.9265 -88.8221 24.5148 25.0264 136.7918 -91.1203 20.6452 -84.0841 28.426 24.1739 136.684 56.917 -49.3986 -49.5773 -155.8928 65.0399 171.0905 -179.8491 -73.7984 -56.7622 49.2885 89.0978 -150.623 -30.4915 -43.5384 76.7409 -163.1276 -160.8886 -40.6093 79.5222 84.8878 -24.1695 -160.2076 90.7351 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|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 337 A 326 A 508 337 800.6575496585 25 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= 326 RedAO= T EigKep= 2.02D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 78 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00033 0.00088 0.00151 0.00186 0.00335 0.00477 0.00586 0.00698 0.01099 0.01203 0.01454 0.01589 0.01773 0.01896 0.02134 0.02320 0.02394 0.02812 0.02913 0.03540 0.03672 0.04087 0.04261 0.04804 0.05016 0.05205 0.05532 0.05853 0.06062 0.06401 0.06656 0.07136 0.07343 0.07848 0.08565 0.08731 0.09125 0.09373 0.09942 0.10060 0.11149 0.11544 0.12354 0.14330 0.15499 0.19651 0.22756 0.24005 0.26292 0.31003 0.36161 0.37447 0.39702 0.41075 0.42249 0.43136 0.44412 0.45983 0.48852 0.49913 0.52784 0.53230 0.54677 0.54712 0.54967 0.55337 0.55610 0.56221 2.01527 -4.27468239e-09 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 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 D41 1.94388 1.94256 1.91802 2.87302 2.88826 1.82544 1.83498 1.85488 3.26658 2.97331 1.82534 3.48651 2.75143 3.46105 1.87058 3.25705 1.82490 1.83989 1.82540 1.87344 1.85089 1.82427 2.70401 2.66355 2.68283 1.90639 1.89792 1.89138 1.79423 1.73862 1.74976 1.93714 1.71766 2.06863 1.82821 1.95569 1.92727 1.93231 1.88498 1.84599 1.92782 1.83247 1.83232 1.92974 1.80978 1.84767 1.60539 1.91162 1.82819 1.94128 1.95270 1.88464 1.88678 1.88790 1.90943 3.12668 3.16955 3.12030 2.91325 3.09010 2.98467 3.00599 3.13974 3.09522 3.17488 3.27476 3.16946 3.17287 3.17792 1.56725 -2.81246 -0.74507 -2.64076 -0.73729 1.33010 2.49059 -1.77566 -1.73373 0.28320 -0.07140 1.90469 -2.14077 -0.16468 -0.71016 1.30468 1.10832 3.12316 0.44820 -1.37723 -1.30131 -3.12674 1.16219 3.07242 -3.11979 -1.20956 -0.99383 0.91640 1.38620 -2.78489 -0.68270 -0.90548 1.20662 -2.97437 -2.93628 -0.82418 1.27801 1.68949 -0.26753 -2.53327 1.79290 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -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 0.00001 -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 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 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 0.00018 0.00021 0.00000 -0.00035 -0.00134 0.00002 0.00005 0.00005 -0.00001 0.00080 0.00002 -0.00031 0.00045 0.00044 0.00038 -0.00360 0.00002 0.00005 0.00000 0.00006 0.00014 0.00003 0.00018 0.00015 -0.00057 -0.00041 -0.00016 -0.00060 -0.00029 0.00078 -0.00365 -0.00096 -0.00178 -0.00084 0.00312 -0.00022 0.00119 -0.00118 0.00063 0.00023 0.00112 0.00103 0.00025 0.00282 0.00228 0.00011 0.00187 0.00208 -0.00023 -0.00024 -0.00030 0.00012 0.00005 0.00006 0.00033 0.00103 -0.00065 -0.00039 -0.00278 -0.00068 -0.00068 0.00066 -0.00130 -0.00040 0.00069 -0.00126 0.00076 0.00345 -0.00052 0.00424 0.00650 0.00622 0.00334 0.00560 0.00532 0.00058 0.00046 0.00010 -0.00002 -0.01267 -0.01018 -0.01162 -0.00913 0.00630 0.01150 0.00540 0.01060 -0.00167 -0.00214 -0.00185 -0.00231 0.00230 0.00519 0.00145 0.00433 0.00358 0.00647 -0.00430 -0.00461 -0.00430 -0.00176 -0.00207 -0.00176 -0.00626 -0.00657 -0.00626 -0.00120 -0.00234 -0.00236 -0.00350 -0.00020 -0.00022 0.00008 0.00045 0.00140 -0.00002 -0.00006 -0.00005 -0.00019 -0.00115 -0.00002 0.00037 -0.00044 -0.00036 -0.00035 0.00352 -0.00002 -0.00004 -0.00001 -0.00005 -0.00015 -0.00003 -0.00019 -0.00013 0.00057 0.00038 0.00015 0.00065 0.00026 -0.00094 0.00416 0.00103 0.00180 0.00083 -0.00308 0.00022 -0.00133 0.00125 -0.00065 -0.00024 -0.00121 -0.00098 -0.00026 -0.00274 -0.00233 -0.00007 -0.00186 -0.00236 0.00021 0.00027 0.00027 -0.00010 -0.00008 -0.00005 -0.00033 -0.00104 0.00081 0.00046 0.00272 0.00084 0.00065 -0.00068 0.00128 0.00042 -0.00084 0.00132 -0.00078 -0.00370 0.00022 -0.00475 -0.00691 -0.00677 -0.00388 -0.00604 -0.00590 -0.00023 -0.00010 0.00030 0.00043 0.01328 0.01088 0.01216 0.00977 -0.00674 -0.01191 -0.00582 -0.01099 0.00209 0.00259 0.00239 0.00289 -0.00255 -0.00574 -0.00156 -0.00475 -0.00379 -0.00698 0.00455 0.00483 0.00452 0.00189 0.00217 0.00186 0.00642 0.00670 0.00639 0.00108 0.00221 0.00230 0.00343 -0.00002 -0.00001 0.00008 0.00010 0.00006 0.00000 -0.00001 -0.00001 -0.00020 -0.00036 0.00000 0.00007 0.00001 0.00008 0.00002 -0.00008 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00005 -0.00004 -0.00016 0.00051 0.00007 0.00002 -0.00001 0.00004 0.00001 -0.00014 0.00007 -0.00002 -0.00002 -0.00008 0.00005 -0.00001 0.00010 -0.00004 0.00004 0.00002 -0.00029 -0.00001 0.00003 -0.00002 0.00002 -0.00003 0.00000 -0.00000 -0.00000 0.00016 0.00007 -0.00006 0.00015 -0.00003 -0.00002 -0.00002 0.00003 -0.00016 0.00007 -0.00002 -0.00025 -0.00030 -0.00051 -0.00041 -0.00055 -0.00053 -0.00043 -0.00058 0.00035 0.00036 0.00040 0.00041 0.00060 0.00070 0.00054 0.00064 -0.00044 -0.00041 -0.00042 -0.00039 0.00041 0.00045 0.00054 0.00058 -0.00025 -0.00055 -0.00011 -0.00042 -0.00021 -0.00051 0.00026 0.00023 0.00022 0.00014 0.00011 0.00010 0.00017 0.00014 0.00013 -0.00013 -0.00014 -0.00006 -0.00007 1.94387 1.94255 1.91809 2.87311 2.88832 1.82544 1.83497 1.85487 3.26638 2.97296 1.82535 3.48657 2.75144 3.46113 1.87060 3.25697 1.82491 1.83990 1.82539 1.87345 1.85088 1.82426 2.70400 2.66357 2.68284 1.90637 1.89790 1.89143 1.79420 1.73846 1.75027 1.93722 1.71767 2.06862 1.82825 1.95570 1.92713 1.93238 1.88495 1.84598 1.92773 1.83252 1.83231 1.92984 1.80974 1.84771 1.60540 1.91134 1.82818 1.94131 1.95268 1.88466 1.88676 1.88790 1.90943 3.12667 3.16971 3.12037 2.91319 3.09026 2.98464 3.00597 3.13972 3.09524 3.17472 3.27483 3.16945 3.17262 3.17762 1.56674 -2.81287 -0.74562 -2.64130 -0.73772 1.32952 2.49095 -1.77530 -1.73334 0.28361 -0.07080 1.90539 -2.14023 -0.16404 -0.71061 1.30427 1.10790 3.12278 0.44861 -1.37678 -1.30077 -3.12616 1.16194 3.07187 -3.11990 -1.20997 -0.99404 0.91589 1.38645 -2.78466 -0.68248 -0.90534 1.20673 -2.97427 -2.93611 -0.82404 1.27814 1.68936 -0.26767 -2.53333 1.79282 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.001750 0.000420 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.937245e-09 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 1 1 1 2 3 4 5 5 5 7 7 7 7 9 11 12 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 6 9 18 8 10 20 22 19 12 13 14 15 17 18 20 21 23 24 25 1.0287 1.028 1.015 1.5203 1.5284 0.966 0.971 0.9816 1.7286 1.5734 0.9659 1.845 1.456 1.8315 0.9899 1.7236 0.9657 0.9736 0.966 0.9914 0.9794 0.9654 1.4309 1.4095 1.4197 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 6 6 9 8 8 8 10 10 20 2 2 4 12 12 14 3 3 17 9 9 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 9 18 18 10 20 22 20 22 22 4 12 12 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 109.2283 108.7426 108.3679 102.802 99.6159 100.2541 110.9901 98.4144 118.5239 104.7487 112.0528 110.4244 110.7131 108.0011 105.7676 110.4557 104.9928 104.9842 110.566 103.6928 105.8637 91.982 109.5279 104.7477 111.2272 111.8816 107.982 108.1046 108.1685 109.4025 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 1 1 1 5 11 5 7 1 1 1 5 11 5 2 3 8 9 12 18 20 2 3 8 9 12 18 11 16 7 19 13 16 19 11 16 7 19 13 16 17 14 5 1 5 7 6 17 14 5 1 5 7 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 179.1454 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.6018 178.7801 166.9168 177.0498 171.0088 172.2307 179.8936 177.3429 181.907 187.6298 181.5968 181.7919 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 2 2 3 3 3 3 3 8 8 2 2 8 8 6 6 9 9 6 6 18 18 8 8 10 10 22 22 8 8 8 10 10 10 20 20 20 2 2 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 7 7 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 13 13 13 10 20 22 10 20 22 4 12 4 12 17 18 17 18 3 17 3 17 20 21 20 21 9 21 9 21 9 21 23 24 25 23 24 25 23 24 25 14 15 14 89.7968 -161.1423 -42.6894 -151.3046 -42.2437 76.2092 142.7005 -101.7377 -99.3357 16.2261 -4.091 109.1307 -122.657 -9.4352 -40.6894 74.7526 63.5021 178.944 25.6798 -78.9095 -74.5596 -179.1488 66.5883 176.0367 -178.7508 -69.3024 -56.9423 52.5061 79.4234 -159.5623 -39.1157 -51.8799 69.1345 -170.419 -168.2363 -47.2219 73.2246 96.8007 -15.3284 -145.1456 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0251966203 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5264,1.8014,.8772;.8859,1.411,1.7737;1.2646,1.6998,.1472;.9294,1.2754,3.7514;.9954,.682,-3.0566;.9499,-.2686,-2.9108;-1.403,.3097,.0164;-.2564,1.2347,.5819;.0718,.994,-2.9135;-2.2493,.4807,.4458;1.4045,.8623,3.0216;1.1496,-.0955,3.0509;.7078,-1.7183,3.0218;1.4046,-2.1572,2.5223;-.063,-1.7625,2.4381;2.2788,1.5435,-.8949;2.8348,.8029,-.6269;1.8139,1.2299,-1.7177;-1.5321,1.5093,-2.5104;-1.553,1.1469,-1.6046;-2.1139,.9268,-3.0092;-1.1033,-1.119,-.1211;-1.4232,-1.8049,1.0773;-1.8289,-1.7029,-1.163;.2611,-1.2496,-.3824; 0.000000 1.041771 0.000000 1.043115 1.694791 0.000000 2.949568 1.982818 3.644559 0.000000 4.116766 4.886199 3.372304 6.834085 0.000000 4.337452 4.976945 3.650353 6.838812 0.962740 0.000000 2.586290 3.088702 3.010886 4.508050 3.915932 3.799934 0.000000 1.010543 1.660248 1.648791 3.384331 3.887242 3.989210 1.577999 0.000000 3.902314 4.775601 3.359836 6.725712 0.985346 1.537897 3.350799 3.518957 0.000000 3.104056 3.529662 3.731300 4.654330 4.778613 4.697119 0.964231 2.135131 4.115294 0.000000 2.500242 1.458513 2.997207 0.963840 6.094551 6.056302 4.149466 2.974789 6.084262 4.486684 0.000000 2.951561 1.992640 3.415890 1.555170 6.158704 5.967598 3.985969 3.137283 6.158147 4.321006 0.991571 0.000000 4.125532 3.373706 4.500723 3.089226 6.541392 6.111931 4.195247 3.950035 6.556514 4.496158 2.672898 1.682024 0.000000 4.375842 3.682627 4.531804 3.676846 6.273077 5.769922 4.499755 4.246085 6.422906 4.962017 3.060455 2.143586 0.963225 0.000000 3.935143 3.378349 4.358726 3.455168 6.106328 5.645256 3.457518 3.530790 6.021312 3.712345 3.063185 2.150460 0.967797 1.522086 0.000000 2.505547 3.013182 1.462569 4.845740 2.657384 3.018820 3.988528 2.950129 3.040890 4.840497 4.070344 4.419446 5.333635 5.112388 5.246212 0.000000 2.930553 3.151365 1.967099 4.798292 3.049759 3.149158 4.314678 3.347112 3.591518 5.206032 3.919321 4.144147 4.918689 4.552467 4.936907 0.964114 0.000000 2.952624 3.617189 2.000136 5.540373 1.662087 2.101277 3.768632 3.094216 2.126097 4.663856 4.771147 4.993814 5.690148 5.442174 5.454184 0.995703 1.553847 0.000000 3.974745 4.920320 3.862646 6.732249 2.714976 3.079165 2.800052 3.356278 1.732193 3.211083 6.296369 6.379222 6.785146 6.884368 6.111488 4.139233 4.807917 3.449908 0.000000 3.303309 4.175036 3.363483 5.904694 2.969652 3.158195 1.830608 2.543519 2.092022 2.265541 5.498094 5.524608 5.892653 6.057688 5.198886 3.917040 4.508550 3.369806 0.975783 0.000000 4.779155 5.666493 4.687636 7.422154 3.119273 3.290145 3.168671 4.054704 2.188798 3.486267 6.982322 6.958442 7.164503 7.244831 6.411832 4.913797 5.493618 4.145712 0.962588 1.528363 0.000000 3.490157 3.734695 3.691098 4.986034 4.033007 3.566707 1.466269 2.598301 3.693661 2.047838 4.482200 4.022945 3.676455 3.788753 2.836508 4.373305 4.411128 4.071403 3.577748 2.745419 3.680716 0.000000 4.104466 4.019868 4.513557 4.708909 5.396553 4.888411 2.365887 3.293355 5.098525 2.511026 4.346231 3.665553 2.886105 3.195116 1.924567 5.367110 5.275942 5.244103 4.885347 3.990286 4.963685 1.417327 0.000000 4.689388 5.068629 4.781696 6.374124 4.153331 3.582435 2.371320 3.761242 3.735013 2.744638 5.877512 5.404787 4.893559 4.923721 4.011230 5.242502 5.321335 4.709448 3.495950 2.897005 3.225680 1.397538 2.278960 0.000000 3.311499 3.481162 3.160182 4.889869 3.379541 2.798149 2.315161 2.714703 3.387611 3.159436 4.165888 3.729506 3.465209 3.250940 2.885067 3.483564 3.301019 3.215926 3.918550 3.244678 4.156554 1.395303 2.296919 2.276560 0.000000 BF3H14O7 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4686,1.7014,1.1205;1.4847,1.7307,.8928;-.0643,2.1295,.3325;3.4059,1.7579,1.3824;-2.9002,1.0855,-1.1642;-2.5299,.4013,-1.7313;-.3254,-.7599,1.1378;.1879,.7319,1.1702;-3.0121,.6429,-.291;-.1156,-1.2316,1.9522;2.9039,1.7809,.56;3.1271,.9356,.0922;3.4286,-.5073,-.7179;3.1925,-.332,-1.6352;2.7442,-1.1195,-.4122;-.8293,2.7043,-.7735;-.2858,2.6043,-1.5635;-1.6169,2.1151,-.9284;-3.0528,-.1372,1.255;-2.1045,-.362,1.3037;-3.486,-.9821,1.0967;-.0402,-1.5394,-.0709;1.2131,-2.1903,.0494;-1.0153,-2.5136,-.3017;-.0058,-.6592,-1.153; 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0.7014376 0.5858557 0.3970627 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 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= 326 RedAO= T EigKep= 1.96D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 1.56550892e+00 7.63943623e-01 6.79973883e-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 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 5 9 9 9 0.000478537 0.001448609 -0.000260129 -0.000671216 0.001408784 -0.002711096 -0.002229703 0.000200627 0.002077424 -0.000492321 0.001483376 0.002398556 0.001647616 0.001691870 -0.001993964 0.000170925 -0.003505330 0.000192633 -0.000044930 0.002061375 -0.001159347 -0.000394830 -0.001139196 -0.000333325 -0.001473200 0.000710379 0.000015075 -0.000890909 -0.001168365 0.000447503 0.001665958 -0.000249951 0.001436259 -0.000055349 -0.000766377 0.000173205 0.000378505 0.000331243 0.002622478 0.002668892 -0.002069263 -0.000870409 -0.004084924 -0.000319124 -0.003442617 0.001866947 0.001653767 -0.001160055 0.002231903 -0.001364568 0.000713189 -0.000068958 0.000012914 -0.000400566 0.000710678 0.003056852 -0.001640562 0.000502379 -0.002223808 0.004590014 -0.002388742 -0.001267813 -0.002313741 -0.001995567 0.007945385 0.002125895 -0.000675704 -0.004042822 0.008720382 -0.006605261 -0.003555172 -0.007933762 0.009749271 -0.000333391 -0.001293040 0.009749271 0.002743082 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.074312711683 -860.074354427539 -0.000041715857 -860.074354544027 -0.000000116488 -860.074354862605 -0.000000318578 -860.074354874838 -0.000000012233 -860.074354875121 -0.000000000283 -860.074354875293 -0.000000000172 -860.074354875 7 8.572756067666e+02 -3.635997824064e+03 1.120263979321e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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) PT35139.400S Tue Apr 25 07:34:33 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.792441 0.564971 0.526804 0.335224 -0.709764 0.299381 -0.863005 0.518021 0.429057 0.337961 -0.777079 0.474173 -0.645323 0.307233 0.331251 -0.717927 0.308185 0.442057 -0.725024 0.404246 0.313865 0.982789 -0.453345 -0.453095 -0.438216 -0.00000 -24.64740 -24.64735 -24.63903 -19.17418 -19.13658 -19.13554 -19.13360 -19.13255 -19.12587 -19.12200 -6.85825 -1.19980 -1.15805 -1.15290 -1.07847 -1.03003 -1.02580 -1.02192 -1.01482 -1.01067 -1.00273 -0.58124 -0.57687 -0.57439 -0.54683 -0.54337 -0.54085 -0.53468 -0.53239 -0.52072 -0.50135 -0.49701 -0.44555 -0.43325 -0.43082 -0.41679 -0.41394 -0.41035 -0.40561 -0.40165 -0.39335 -0.38607 -0.38241 -0.37103 -0.36559 -0.34135 -0.33600 -0.33158 -0.33030 -0.32331 -0.32260 -0.00655 0.01729 0.02576 0.03004 0.06025 0.06683 0.08192 0.09284 0.09869 0.11752 0.12218 0.12758 0.13071 0.13998 0.14217 0.15175 0.15518 0.16294 0.16573 0.17550 0.18071 0.18559 0.18928 0.19345 0.20068 0.21264 0.21860 0.22549 0.23134 0.23225 0.23966 0.24680 0.24962 0.26329 0.26814 0.27522 0.27549 0.27872 0.27950 0.29090 0.29432 0.29509 0.30279 0.30864 0.31377 0.31642 0.32533 0.33337 0.34708 0.35401 0.36204 0.37442 0.38913 0.39844 0.40730 0.42233 0.43818 0.46086 0.48060 0.48896 0.50412 0.50716 0.51826 0.53441 0.53778 0.54335 0.54967 0.56733 0.57674 0.58671 0.59357 0.59807 0.61470 0.61992 0.63603 0.65555 0.67750 0.68779 0.71155 0.77954 0.90899 0.93688 0.95110 0.96095 0.97591 0.98389 0.98889 0.99401 1.00212 1.00641 1.02762 1.03533 1.04278 1.05748 1.07016 1.07683 1.08597 1.10640 1.10908 1.12325 1.12585 1.17615 1.19938 1.21099 1.22380 1.24202 1.25467 1.26070 1.27552 1.29451 1.31689 1.32716 1.34130 1.34612 1.35004 1.36381 1.36789 1.37882 1.38537 1.39201 1.39604 1.40735 1.41306 1.42729 1.45090 1.45536 1.46806 1.47695 1.49564 1.50379 1.51207 1.51836 1.55407 1.56723 1.59045 1.60311 1.61931 1.63465 1.63922 1.65986 1.67883 1.69848 1.71654 1.73533 1.76616 1.78045 1.82013 1.86585 1.89567 1.95151 2.00719 2.01274 2.01543 2.02936 2.04986 2.06317 2.11331 2.11852 2.18788 2.22129 2.25826 2.27165 2.29055 2.30648 2.34055 2.37098 2.38283 2.43695 2.46143 2.49405 2.57544 2.60412 2.61005 2.62296 2.68892 2.70243 2.71127 2.73535 2.73895 2.78246 2.78657 2.80869 2.84134 2.84803 3.08078 3.08698 3.09548 3.10558 3.11377 3.12460 3.14049 3.15841 3.15890 3.16544 3.17352 3.20459 3.21837 3.27664 3.29101 3.29501 3.30052 3.31993 3.33078 3.36652 3.51042 3.53637 3.66372 3.68021 3.70693 3.72663 3.74491 3.78203 3.80340 3.81069 3.82891 3.83464 3.84534 3.86439 3.87054 3.88406 3.89660 3.89938 3.91339 3.92269 3.92991 3.94021 3.96408 3.96749 4.09542 4.22282 4.24050 4.36400 4.64265 4.65815 4.95971 4.98119 4.99971 5.02206 5.03077 5.09313 5.16501 5.31193 5.37150 5.38887 5.39401 5.40610 5.45330 5.55347 5.63564 5.64901 5.65528 5.67703 5.69566 5.75619 5.77488 6.31429 6.33670 6.36608 6.40801 6.41395 6.45203 6.49971 6.63062 6.63857 14.54954 49.86362 49.88583 49.89602 49.90505 49.92241 49.94119 49.96968 66.82794 66.84603 66.85766 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.747567 0.545789 0.524834 0.335043 -0.667579 0.293899 -0.816185 0.529927 0.369076 0.331684 -0.770573 0.463395 -0.678552 0.314954 0.338617 -0.748627 0.329317 0.431222 -0.726652 0.400841 0.317346 0.988505 -0.443325 -0.449170 -0.466219 0.00000 1.74790622e+00 1.55572183e+00 1.04101951e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.4427 3.9543 2.6460 6.5096 -73.6086 -79.2169 -61.4967 14.3187 -1.9383 -6.2420 -2.1679 -7.7762 9.9441 14.3187 -1.9383 -6.2420 20.2288 38.8002 7.9782 12.7097 -14.6791 16.9563 40.0619 -6.1017 -7.3103 18.4350 -1679.9464 -1315.6388 -368.1188 209.6710 22.9269 38.0230 -65.1406 -37.2500 -19.7202 -509.5451 -320.4537 -230.6700 39.6843 13.1634 31.3257 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0743549 3.762E-9 5.782E-6 7.9611193,-7.3386654,-0.6224539,-7.4287308,4.9937127,6.5838923 C01 [X(B1F3H14O7)] 0.7943882 1.2710154 2.0766885 0.000003050 0.000005337 -0.000005994 0.000000884 0.000003432 0.000002467 0.000000057 0.000001965 -0.000008204 0.000000816 0.000008372 -0.000002095 -0.000000666 0.000004013 -0.000005035 -0.000002228 -0.000003693 0.000005982 0.000004137 -0.000005443 0.000000336 -0.000012634 -0.000003812 -0.000003922 -0.000001760 -0.000011689 -0.000005858 0.000000123 -0.000002246 0.000003749 0.000009149 0.000014816 -0.000006916 -0.000001427 0.000001953 -0.000000263 0.000009639 0.000006706 0.000006260 0.000007645 0.000006922 0.000005378 0.000001239 0.000002552 0.000003308 -0.000001985 -0.000007424 -0.000002034 -0.000004795 0.000005156 -0.000008442 -0.000004231 -0.000000712 -0.000003830 -0.000006077 -0.000009627 0.000003619 -0.000007456 -0.000001457 -0.000002339 -0.000001063 -0.000010443 0.000002037 -0.000007760 0.000010921 0.000005401 0.000004532 -0.000002594 0.000006015 0.000001616 -0.000007025 0.000008243 0.000009196 -0.000005978 0.000002140 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4837,1.825,.8781;.9013,1.3792,1.7058;1.1936,1.8977,.1382;1.2055,1.1145,3.7357;1.0693,.2109,-2.6916;.8393,-.461,-2.0294;-1.4491,.3671,-.0362;-.2728,1.2394,.5391;.2159,.6733,-2.8377;-2.2904,.6075,.3729;1.5391,.7213,2.9189;1.2521,-.2258,2.9396;.7022,-1.8585,2.8895;1.3665,-2.4259,2.4779;-.0457,-1.8535,2.2661;2.1918,2.0207,-1.0126;3.0663,1.7164,-.7372;1.8699,1.3566,-1.6745;-1.4337,1.4442,-2.6404;-1.5242,1.0977,-1.7287;-2.084,.9513,-3.1562;-1.2714,-1.076,-.1132;-1.4807,-1.6924,1.161;-2.1582,-1.666,-1.0362;.0662,-1.332,-.5145; Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 7H2O-BF3/ CONF95 water EM64L-G16RevC.01 69 C1[X(BF3H14O7)] 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4837,1.825,.8781;.9013,1.3792,1.7058;1.1936,1.8977,.1382;1.2055,1.1145,3.7357;1.0693,.2109,-2.6916;.8393,-.461,-2.0294;-1.4491,.3671,-.0362;-.2728,1.2394,.5391;.2159,.6733,-2.8377;-2.2904,.6075,.3729;1.5391,.7213,2.9189;1.2521,-.2258,2.9396;.7022,-1.8585,2.8895;1.3665,-2.4259,2.4779;-.0457,-1.8535,2.2661;2.1918,2.0207,-1.0126;3.0663,1.7164,-.7372;1.8699,1.3566,-1.6745;-1.4337,1.4442,-2.6404;-1.5242,1.0977,-1.7287;-2.084,.9513,-3.1562;-1.2714,-1.076,-.1132;-1.4807,-1.6924,1.161;-2.1582,-1.666,-1.0362;.0662,-1.332,-.5145; Optimization 7H2O-BF3/ CONF95 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CONF95/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 1 1 1 2 3 4 5 5 5 7 7 7 7 9 11 12 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 6 9 18 8 10 20 22 19 12 13 14 15 17 18 20 21 23 24 25 1.0287 1.028 1.015 1.5203 1.5284 0.966 0.971 0.9816 1.7286 1.5734 0.9659 1.845 1.456 1.8315 0.9899 1.7236 0.9657 0.9736 0.966 0.9914 0.9794 0.9654 1.4309 1.4095 1.4197 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 6 6 9 8 8 8 10 10 20 2 2 4 12 12 14 3 3 17 9 9 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 9 18 18 10 20 22 20 22 22 4 12 12 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 109.2283 108.7426 108.3679 102.802 99.6159 100.2541 110.9901 98.4144 118.5239 104.7487 112.0528 110.4244 110.7131 108.0011 105.7676 110.4557 104.9928 104.9842 110.566 103.6928 105.8637 91.982 109.5279 104.7477 111.2272 111.8816 107.982 108.1046 108.1685 109.4025 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 1 1 1 5 11 5 7 1 1 1 5 11 5 7 2 3 8 9 12 18 20 2 3 8 9 12 18 20 11 16 7 19 13 16 19 11 16 7 19 13 16 19 17 14 5 1 5 7 6 17 14 5 1 5 7 6 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 179.1454 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.6018 178.7801 166.9168 177.0498 171.0088 172.2307 179.8936 177.3429 181.907 187.6298 181.5968 181.7919 182.0814 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 D41 2 2 2 3 3 3 3 3 8 8 2 2 8 8 6 6 9 9 6 6 18 18 8 8 10 10 22 22 8 8 8 10 10 10 20 20 20 2 2 4 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 7 7 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 13 13 13 13 10 20 22 10 20 22 4 12 4 12 17 18 17 18 3 17 3 17 20 21 20 21 9 21 9 21 9 21 23 24 25 23 24 25 23 24 25 14 15 14 15 89.7968 -161.1423 -42.6894 -151.3046 -42.2437 76.2092 142.7005 -101.7377 -99.3357 16.2261 -4.091 109.1307 -122.657 -9.4352 -40.6894 74.7526 63.5021 178.944 25.6798 -78.9095 -74.5596 -179.1488 66.5883 176.0367 -178.7508 -69.3024 -56.9423 52.5061 79.4234 -159.5623 -39.1157 -51.8799 69.1345 -170.419 -168.2363 -47.2219 73.2246 96.8007 -15.3284 -145.1456 102.7253 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00020 0.00096 0.00136 0.00172 0.00308 0.00339 0.00381 0.00435 0.00583 0.00720 0.00763 0.00835 0.00964 0.01087 0.01145 0.01151 0.01224 0.01396 0.01412 0.01532 0.01633 0.01736 0.01979 0.02034 0.02067 0.02253 0.02268 0.02417 0.02502 0.02762 0.02884 0.03308 0.03459 0.03902 0.04093 0.05207 0.05487 0.06044 0.06407 0.06528 0.06931 0.07007 0.07526 0.07937 0.09730 0.11415 0.15947 0.17910 0.18158 0.22687 0.26298 0.28196 0.34052 0.35226 0.36388 0.37787 0.38599 0.42644 0.44696 0.45589 0.47545 0.48140 0.49819 0.52272 0.52363 0.52424 0.52557 0.52627 1.65908 Angle between quadratic step and forces= 81.71 degrees. 1 2 0.00077080 0.00000043 0.00000024 0.00000004 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 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 D41 1.94388 1.94256 1.91802 2.87302 2.88826 1.82544 1.83498 1.85488 3.26658 2.97331 1.82534 3.48651 2.75143 3.46105 1.87058 3.25705 1.82490 1.83989 1.82540 1.87344 1.85089 1.82427 2.70401 2.66355 2.68283 1.90639 1.89792 1.89138 1.79423 1.73862 1.74976 1.93714 1.71766 2.06863 1.82821 1.95569 1.92727 1.93231 1.88498 1.84599 1.92782 1.83247 1.83232 1.92974 1.80978 1.84767 1.60539 1.91162 1.82819 1.94128 1.95270 1.88464 1.88678 1.88790 1.90943 3.12668 3.16955 3.12030 2.91325 3.09010 2.98467 3.00599 3.13974 3.09522 3.17488 3.27476 3.16946 3.17287 3.17792 1.56725 -2.81246 -0.74507 -2.64076 -0.73729 1.33010 2.49059 -1.77566 -1.73373 0.28320 -0.07140 1.90469 -2.14077 -0.16468 -0.71016 1.30468 1.10832 3.12316 0.44820 -1.37723 -1.30131 -3.12674 1.16219 3.07242 -3.11979 -1.20956 -0.99383 0.91640 1.38620 -2.78489 -0.68270 -0.90548 1.20662 -2.97437 -2.93628 -0.82418 1.27801 1.68949 -0.26753 -2.53327 1.79290 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -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 0.00001 -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 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00005 -0.00002 -0.00010 0.00001 0.00001 -0.00001 -0.00021 -0.00023 0.00000 0.00018 -0.00003 0.00018 0.00002 -0.00004 0.00000 0.00001 -0.00001 0.00001 -0.00002 -0.00000 0.00001 -0.00000 0.00004 -0.00002 0.00000 0.00006 -0.00003 -0.00042 0.00051 -0.00005 0.00001 -0.00005 0.00004 0.00000 0.00006 -0.00011 -0.00003 -0.00004 0.00004 -0.00005 0.00003 0.00026 0.00003 -0.00000 0.00019 -0.00042 -0.00002 0.00003 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00013 0.00014 0.00001 -0.00007 0.00010 0.00012 -0.00019 0.00007 0.00007 -0.00009 0.00016 -0.00011 -0.00048 -0.00007 -0.00099 -0.00094 -0.00088 -0.00099 -0.00094 -0.00087 0.00084 0.00074 0.00087 0.00076 0.00140 0.00154 0.00132 0.00146 -0.00085 -0.00065 -0.00085 -0.00065 0.00014 0.00013 0.00054 0.00052 -0.00009 -0.00051 -0.00011 -0.00053 -0.00005 -0.00047 -0.00012 -0.00012 -0.00013 -0.00000 -0.00000 -0.00001 -0.00009 -0.00009 -0.00010 -0.00023 -0.00027 -0.00037 -0.00041 0.00001 0.00002 0.00005 -0.00002 -0.00010 0.00001 0.00001 -0.00001 -0.00021 -0.00023 0.00000 0.00018 -0.00003 0.00018 0.00002 -0.00004 0.00000 0.00001 -0.00001 0.00001 -0.00002 -0.00000 0.00001 -0.00000 0.00004 -0.00002 0.00000 0.00006 -0.00003 -0.00042 0.00051 -0.00005 0.00001 -0.00005 0.00004 0.00000 0.00006 -0.00011 -0.00003 -0.00004 0.00004 -0.00005 0.00003 0.00026 0.00003 -0.00000 0.00019 -0.00042 -0.00002 0.00003 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00013 0.00014 0.00001 -0.00007 0.00010 0.00012 -0.00019 0.00007 0.00007 -0.00009 0.00016 -0.00011 -0.00048 -0.00007 -0.00099 -0.00094 -0.00088 -0.00099 -0.00094 -0.00087 0.00084 0.00074 0.00087 0.00076 0.00140 0.00154 0.00132 0.00146 -0.00085 -0.00065 -0.00085 -0.00065 0.00014 0.00013 0.00054 0.00052 -0.00009 -0.00051 -0.00011 -0.00053 -0.00005 -0.00047 -0.00012 -0.00012 -0.00013 -0.00000 -0.00000 -0.00001 -0.00009 -0.00009 -0.00010 -0.00023 -0.00027 -0.00037 -0.00041 1.94389 1.94258 1.91807 2.87299 2.88816 1.82544 1.83500 1.85487 3.26637 2.97309 1.82535 3.48668 2.75140 3.46123 1.87060 3.25701 1.82491 1.83990 1.82539 1.87345 1.85087 1.82426 2.70402 2.66355 2.68288 1.90638 1.89792 1.89144 1.79420 1.73820 1.75027 1.93709 1.71767 2.06858 1.82825 1.95569 1.92733 1.93219 1.88494 1.84596 1.92786 1.83242 1.83235 1.93000 1.80981 1.84767 1.60558 1.91121 1.82818 1.94131 1.95271 1.88465 1.88676 1.88788 1.90942 3.12655 3.16968 3.12031 2.91318 3.09020 2.98479 3.00580 3.13980 3.09529 3.17479 3.27492 3.16935 3.17238 3.17785 1.56626 -2.81341 -0.74595 -2.64175 -0.73823 1.32923 2.49144 -1.77492 -1.73287 0.28396 -0.07001 1.90623 -2.13945 -0.16322 -0.71101 1.30403 1.10747 3.12251 0.44834 -1.37710 -1.30077 -3.12621 1.16209 3.07191 -3.11990 -1.21008 -0.99388 0.91594 1.38607 -2.78501 -0.68283 -0.90548 1.20662 -2.97438 -2.93637 -0.82427 1.27791 1.68926 -0.26780 -2.53364 1.79248 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.004119 0.000771 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.094515e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 798.3976329355 25 25 25 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) -0.0251294517 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.028658 0.000000 1.027958 1.676700 0.000000 3.031781 2.069636 3.681770 0.000000 3.961237 4.553029 3.296768 6.492006 0.000000 3.715652 4.164330 3.222961 5.987770 0.971031 0.000000 2.587911 3.095743 3.058915 4.672655 3.663033 3.145684 0.000000 1.014970 1.661098 1.656628 3.524117 3.646487 3.274996 1.573410 0.000000 3.899448 4.648803 3.363218 6.662173 0.981562 1.526026 3.273278 3.458683 0.000000 3.071310 3.543890 3.722587 4.877198 4.564693 4.087567 0.965931 2.120719 4.073602 0.000000 2.548923 1.520334 3.039000 0.965979 5.653285 5.135530 4.217609 3.035637 5.906984 4.600051 0.000000 3.007627 2.054606 3.515690 1.559685 5.651071 4.991644 4.062462 3.199114 5.937967 4.453254 0.989867 0.000000 4.202598 3.453098 4.681883 3.131873 5.963775 5.115445 4.259313 4.009009 6.280788 4.622833 2.712348 1.723558 0.000000 4.626967 3.910424 4.919070 3.760694 5.810801 4.945178 4.695684 4.458768 6.259817 5.196698 3.182636 2.250913 0.965698 0.000000 3.967068 3.414792 4.487143 3.540358 5.484902 4.601500 3.493050 3.549608 5.701095 3.831393 3.093054 2.187887 0.973629 1.538417 0.000000 2.555562 3.076713 1.528402 4.933589 2.711938 3.003673 4.116331 3.015433 3.008481 4.899709 4.191791 4.642121 5.700315 5.712867 5.546634 0.000000 3.048132 3.281592 2.075175 4.881804 3.174010 3.372005 4.764565 3.606446 3.691215 5.581790 4.085325 4.536778 5.614478 5.512285 5.607879 0.965959 0.000000 2.942280 3.516369 2.009032 5.456270 1.728598 2.119367 3.831297 3.083056 2.134384 4.696931 4.648961 4.916870 5.703603 5.639469 5.431623 0.991381 1.561874 0.000000 4.025096 4.934134 3.850859 6.908630 2.790824 3.028159 2.818129 3.391005 1.831508 3.242510 6.345584 6.413923 6.786014 7.001125 6.072473 4.015836 4.893517 3.443023 0.000000 3.369889 4.214034 3.392888 6.108353 2.905109 2.847120 1.844979 2.594059 2.106615 2.290056 5.579100 5.590392 5.918149 6.202236 5.182113 3.895328 4.736923 3.404349 0.979448 0.000000 4.861332 5.721404 4.742556 7.638524 3.272225 3.436607 3.237083 4.125426 2.338450 3.551865 7.077277 7.047990 7.225612 7.419922 6.436117 4.901222 5.741342 4.241831 0.965360 1.540334 0.000000 3.532484 3.749275 3.870603 5.074212 3.712538 2.916320 1.455994 2.604503 3.563002 2.027074 4.508086 4.050925 3.677464 3.936297 2.787122 4.731996 5.196347 4.268777 3.572689 2.720061 3.745700 0.000000 4.038687 3.925008 4.592003 4.660903 4.996790 4.132500 2.382446 3.231281 4.946225 2.562549 4.246837 3.575231 2.789326 3.221572 1.818374 5.656771 5.991537 5.344448 4.928602 4.017142 5.098232 1.430902 0.000000 4.778235 5.113974 5.031274 6.466680 4.084126 3.379897 2.374081 3.804968 3.788719 2.678108 5.917177 5.432442 4.861139 5.034902 3.924750 5.702224 6.231046 5.076345 3.573721 2.918862 3.369013 1.409492 2.299484 0.000000 3.475686 3.602448 3.482514 5.034691 2.850773 1.910877 2.326313 2.799485 3.072682 3.178498 4.263098 3.815829 3.502708 3.441197 2.831289 4.000896 4.282916 3.439156 3.804792 3.147572 4.100704 1.419695 2.308652 2.309049 0.000000 BF3H14O7 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4095,1.7215,1.1732;1.3951,1.763,.8817;-.1643,2.2489,.5029;3.4354,1.9086,1.1969;-2.3685,.8566,-1.515;-1.603,.2638,-1.5893;-.4211,-.7294,1.1515;.1064,.7529,1.1611;-2.8058,.5451,-.6933;-.2722,-1.1552,2.0057;2.8462,1.8394,.4346;3.076,.9834,-.0062;3.3808,-.5367,-.7591;3.2867,-.4636,-1.7174;2.6457,-1.1094,-.477;-1.0806,2.9991,-.4633;-.5625,3.4409,-1.1484;-1.5783,2.2759,-.924;-3.1661,-.1163,.9762;-2.2307,-.3718,1.114;-3.6403,-.9534,.8963;-.0505,-1.5921,.0387;1.2778,-2.1,.197;-.9264,-2.6888,-.0901;-.0889,-.8158,-1.1493; 0.7014376 0.5858557 0.3970627 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= 326 RedAO= T EigKep= 1.96D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.074354875266 -860.074354875 1 8.572755911561e+02 -3.635997829064e+03 1.120263999932e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7787 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1439845617. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 53301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.80D-14 1.28D-09 XBig12= 3.48D+01 1.03D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.80D-14 1.28D-09 XBig12= 1.72D+00 1.33D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 2.88D-02 1.75D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 9.12D-05 7.90D-04. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 1.82D-07 4.42D-05. 53 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 2.60D-10 2.09D-06. 4 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 2.35D-13 4.81D-08. 3 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 2.64D-16 1.98D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 435 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 95.705 1.566 94.336 -0.004 -1.490 89.463 89.581 1.930 88.449 0.028 -1.938 85.273 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4428.100S Tue Apr 25 07:44:10 2023 -24.64740 -24.64735 -24.63903 -19.17417 -19.13658 -19.13554 -19.13360 -19.13255 -19.12587 -19.12200 -6.85825 -1.19980 -1.15805 -1.15290 -1.07847 -1.03003 -1.02580 -1.02192 -1.01482 -1.01067 -1.00273 -0.58124 -0.57687 -0.57439 -0.54683 -0.54337 -0.54085 -0.53468 -0.53239 -0.52072 -0.50135 -0.49701 -0.44555 -0.43325 -0.43082 -0.41679 -0.41394 -0.41035 -0.40561 -0.40165 -0.39335 -0.38607 -0.38241 -0.37103 -0.36559 -0.34135 -0.33600 -0.33158 -0.33030 -0.32331 -0.32260 -0.00655 0.01729 0.02576 0.03004 0.06025 0.06683 0.08192 0.09284 0.09869 0.11752 0.12218 0.12758 0.13071 0.13998 0.14217 0.15175 0.15518 0.16294 0.16573 0.17550 0.18071 0.18559 0.18928 0.19345 0.20068 0.21264 0.21860 0.22549 0.23134 0.23225 0.23966 0.24680 0.24963 0.26329 0.26814 0.27522 0.27549 0.27872 0.27950 0.29090 0.29432 0.29509 0.30279 0.30864 0.31377 0.31642 0.32533 0.33337 0.34708 0.35401 0.36204 0.37442 0.38913 0.39844 0.40730 0.42233 0.43818 0.46086 0.48060 0.48896 0.50412 0.50716 0.51826 0.53441 0.53778 0.54335 0.54967 0.56733 0.57674 0.58671 0.59357 0.59807 0.61470 0.61992 0.63603 0.65555 0.67750 0.68779 0.71155 0.77954 0.90899 0.93688 0.95110 0.96095 0.97591 0.98389 0.98889 0.99401 1.00212 1.00641 1.02762 1.03533 1.04278 1.05748 1.07016 1.07683 1.08597 1.10640 1.10908 1.12325 1.12585 1.17615 1.19938 1.21099 1.22380 1.24202 1.25467 1.26070 1.27552 1.29451 1.31689 1.32716 1.34130 1.34612 1.35004 1.36381 1.36789 1.37882 1.38537 1.39201 1.39604 1.40735 1.41306 1.42729 1.45090 1.45536 1.46806 1.47695 1.49564 1.50379 1.51207 1.51836 1.55407 1.56723 1.59045 1.60311 1.61931 1.63465 1.63922 1.65986 1.67883 1.69848 1.71654 1.73533 1.76616 1.78045 1.82013 1.86585 1.89567 1.95151 2.00719 2.01274 2.01543 2.02936 2.04986 2.06317 2.11331 2.11852 2.18788 2.22129 2.25826 2.27165 2.29055 2.30648 2.34055 2.37098 2.38283 2.43695 2.46143 2.49405 2.57544 2.60412 2.61005 2.62296 2.68892 2.70243 2.71127 2.73535 2.73895 2.78246 2.78657 2.80869 2.84134 2.84803 3.08078 3.08698 3.09548 3.10558 3.11377 3.12460 3.14049 3.15841 3.15890 3.16544 3.17352 3.20459 3.21837 3.27665 3.29101 3.29501 3.30052 3.31993 3.33078 3.36652 3.51042 3.53637 3.66372 3.68021 3.70693 3.72663 3.74491 3.78203 3.80340 3.81069 3.82891 3.83464 3.84534 3.86439 3.87054 3.88406 3.89660 3.89938 3.91339 3.92269 3.92991 3.94021 3.96407 3.96749 4.09542 4.22282 4.24050 4.36400 4.64265 4.65815 4.95971 4.98119 4.99971 5.02206 5.03077 5.09313 5.16501 5.31193 5.37150 5.38887 5.39401 5.40610 5.45330 5.55347 5.63564 5.64901 5.65528 5.67703 5.69566 5.75619 5.77488 6.31429 6.33670 6.36608 6.40801 6.41395 6.45203 6.49971 6.63062 6.63857 14.54954 49.86362 49.88583 49.89602 49.90505 49.92241 49.94119 49.96968 66.82794 66.84603 66.85766 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.747566 0.545788 0.524833 0.335043 -0.667578 0.293898 -0.816185 0.529927 0.369076 0.331684 -0.770573 0.463395 -0.678552 0.314954 0.338617 -0.748627 0.329317 0.431222 -0.726652 0.400841 0.317346 0.988505 -0.443325 -0.449171 -0.466219 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 16 19 22 23 24 25 O O O O O O O B F F F 0.852982 -0.004604 -0.484501 0.027865 -0.024981 0.011912 -0.008465 0.988505 -0.443325 -0.449171 -0.466219 -0.00000 1.74790625e+00 1.55572238e+00 1.04102005e+00 9.57046146e+01 1.56560222e+00 9.43355673e+01 -4.04815487e-03 -1.48963791e+00 8.94629511e+01 -12.6487 -11.7565 -0.0008 -0.0005 0.0007 9.7489 24.4507 33.8296 43.7945 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.1553 32.4177 43.6836 47.7788 60.2077 70.5456 74.7430 86.7804 121.6703 144.1134 166.3297 175.0564 196.5947 219.5923 228.7119 238.9768 261.2496 277.2671 301.3454 314.9833 326.6496 330.5830 354.2365 359.2871 379.3307 384.3985 436.4126 454.7469 470.2372 495.3674 501.3660 516.9213 527.7950 545.1469 556.9046 699.9314 743.2293 767.1822 771.8939 816.2397 884.1137 898.6582 946.6294 964.2120 993.2698 1006.3608 1138.5592 1305.2146 1605.5122 1617.4401 1619.3157 1624.4509 1658.4026 1696.9412 1737.0491 2497.5647 2615.3271 2867.1622 3263.8230 3302.2569 3469.2622 3528.3888 3650.7174 3717.5046 3811.5301 3816.5252 3818.9543 3825.8648 3830.6017 5.6350 6.2590 8.3077 6.9397 7.5376 5.8287 5.6087 7.0045 7.1871 6.2465 7.6912 6.6946 5.8681 6.6445 6.3498 6.6804 1.0743 1.0943 3.6960 4.5897 2.7145 1.2013 1.1679 2.1985 1.1772 1.7529 1.2619 1.2037 1.2120 4.2998 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0743549 2.88E-9 5.779E-6 0.1850457 0.2058649 -859.86849 -859.8675458 -859.9399241 7.9611169,-7.3386648,-0.6224521,-7.4287298,4.9937113,6.5838917 C01 [X(B1F3H14O7)] 0.7943883 1.2710162 2.0766888 -1.3126222 -0.2020368 -0.0322441 -0.1944323 -0.8470256 0.1689499 -0.030794 0.1694438 -1.4719609 0.5261548 -0.2060846 0.4333499 -0.2030472 0.5883587 -0.4345585 0.4130769 -0.4267811 1.3362152 0.9447017 0.0906926 -0.6879399 0.0837268 0.4219589 -0.0983901 -0.6568663 -0.1041688 1.0676583 0.4021065 0.0088169 0.0612731 -0.0138901 0.3813996 0.0470897 0.0442774 -0.0003137 0.3398829 -1.0210561 0.0122697 -0.1640142 0.0188176 -1.0365635 -0.1457043 -0.1525002 -0.1243802 -0.9774283 0.3898377 0.0097495 -0.0291218 0.0654885 0.4708349 -0.0828085 -0.0880602 -0.0641321 0.5478402 -0.997378 -0.0726624 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-0.000002212 -0.000003655 0.000005919 0.000004107 -0.000005483 0.000000338 -0.000012588 -0.000003764 -0.000003897 -0.000001681 -0.000011739 -0.000005855 0.000000159 -0.000002269 0.000003728 0.000009149 0.000014814 -0.000006884 -0.000001423 0.000001959 -0.000000256 0.000009641 0.000006683 0.000006181 0.000007588 0.000006951 0.000005408 0.000001297 0.000002535 0.000003358 -0.000001949 -0.000007496 -0.000002050 -0.000004847 0.000005174 -0.000008468 -0.000004187 -0.000000652 -0.000003800 -0.000006066 -0.000009577 0.000003592 -0.000007454 -0.000001482 -0.000002279 -0.000001086 -0.000010464 0.000002011 -0.000007797 0.000010991 0.000005422 0.000004532 -0.000002591 0.000006002 0.000001613 -0.000007033 0.000008239 0.000009209 -0.000005988 0.000002141 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4837,1.825,.8781;.9013,1.3792,1.7058;1.1936,1.8977,.1382;1.2055,1.1145,3.7357;1.0693,.2109,-2.6916;.8393,-.461,-2.0294;-1.4491,.3671,-.0362;-.2728,1.2394,.5391;.2159,.6733,-2.8377;-2.2904,.6075,.3729;1.5391,.7213,2.9189;1.2521,-.2258,2.9396;.7022,-1.8585,2.8895;1.3665,-2.4259,2.4779;-.0457,-1.8535,2.2661;2.1918,2.0207,-1.0126;3.0663,1.7164,-.7372;1.8699,1.3566,-1.6745;-1.4337,1.4442,-2.6404;-1.5242,1.0977,-1.7287;-2.084,.9513,-3.1562;-1.2714,-1.076,-.1132;-1.4807,-1.6924,1.161;-2.1582,-1.666,-1.0362;.0662,-1.332,-.5145; Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4837,1.825,.8781;.9013,1.3792,1.7058;1.1936,1.8977,.1382;1.2055,1.1145,3.7357;1.0693,.2109,-2.6916;.8393,-.461,-2.0294;-1.4491,.3671,-.0362;-.2728,1.2394,.5391;.2159,.6733,-2.8377;-2.2904,.6075,.3729;1.5391,.7213,2.9189;1.2521,-.2258,2.9396;.7022,-1.8585,2.8895;1.3665,-2.4259,2.4779;-.0457,-1.8535,2.2661;2.1918,2.0207,-1.0126;3.0663,1.7164,-.7372;1.8699,1.3566,-1.6745;-1.4337,1.4442,-2.6404;-1.5242,1.0977,-1.7287;-2.084,.9513,-3.1562;-1.2714,-1.076,-.1132;-1.4807,-1.6924,1.161;-2.1582,-1.666,-1.0362;.0662,-1.332,-.5145; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 7H2O-BF3/ CONF95 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 798.3976329355 25 25 25 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) -0.0251294517 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.028658 0.000000 1.027958 1.676700 0.000000 3.031781 2.069636 3.681770 0.000000 3.961237 4.553029 3.296768 6.492006 0.000000 3.715652 4.164330 3.222961 5.987770 0.971031 0.000000 2.587911 3.095743 3.058915 4.672655 3.663033 3.145684 0.000000 1.014970 1.661098 1.656628 3.524117 3.646487 3.274996 1.573410 0.000000 3.899448 4.648803 3.363218 6.662173 0.981562 1.526026 3.273278 3.458683 0.000000 3.071310 3.543890 3.722587 4.877198 4.564693 4.087567 0.965931 2.120719 4.073602 0.000000 2.548923 1.520334 3.039000 0.965979 5.653285 5.135530 4.217609 3.035637 5.906984 4.600051 0.000000 3.007627 2.054606 3.515690 1.559685 5.651071 4.991644 4.062462 3.199114 5.937967 4.453254 0.989867 0.000000 4.202598 3.453098 4.681883 3.131873 5.963775 5.115445 4.259313 4.009009 6.280788 4.622833 2.712348 1.723558 0.000000 4.626967 3.910424 4.919070 3.760694 5.810801 4.945178 4.695684 4.458768 6.259817 5.196698 3.182636 2.250913 0.965698 0.000000 3.967068 3.414792 4.487143 3.540358 5.484902 4.601500 3.493050 3.549608 5.701095 3.831393 3.093054 2.187887 0.973629 1.538417 0.000000 2.555562 3.076713 1.528402 4.933589 2.711938 3.003673 4.116331 3.015433 3.008481 4.899709 4.191791 4.642121 5.700315 5.712867 5.546634 0.000000 3.048132 3.281592 2.075175 4.881804 3.174010 3.372005 4.764565 3.606446 3.691215 5.581790 4.085325 4.536778 5.614478 5.512285 5.607879 0.965959 0.000000 2.942280 3.516369 2.009032 5.456270 1.728598 2.119367 3.831297 3.083056 2.134384 4.696931 4.648961 4.916870 5.703603 5.639469 5.431623 0.991381 1.561874 0.000000 4.025096 4.934134 3.850859 6.908630 2.790824 3.028159 2.818129 3.391005 1.831508 3.242510 6.345584 6.413923 6.786014 7.001125 6.072473 4.015836 4.893517 3.443023 0.000000 3.369889 4.214034 3.392888 6.108353 2.905109 2.847120 1.844979 2.594059 2.106615 2.290056 5.579100 5.590392 5.918149 6.202236 5.182113 3.895328 4.736923 3.404349 0.979448 0.000000 4.861332 5.721404 4.742556 7.638524 3.272225 3.436607 3.237083 4.125426 2.338450 3.551865 7.077277 7.047990 7.225612 7.419922 6.436117 4.901222 5.741342 4.241831 0.965360 1.540334 0.000000 3.532484 3.749275 3.870603 5.074212 3.712538 2.916320 1.455994 2.604503 3.563002 2.027074 4.508086 4.050925 3.677464 3.936297 2.787122 4.731996 5.196347 4.268777 3.572689 2.720061 3.745700 0.000000 4.038687 3.925008 4.592003 4.660903 4.996790 4.132500 2.382446 3.231281 4.946225 2.562549 4.246837 3.575231 2.789326 3.221572 1.818374 5.656771 5.991537 5.344448 4.928602 4.017142 5.098232 1.430902 0.000000 4.778235 5.113974 5.031274 6.466680 4.084126 3.379897 2.374081 3.804968 3.788719 2.678108 5.917177 5.432442 4.861139 5.034902 3.924750 5.702224 6.231046 5.076345 3.573721 2.918862 3.369013 1.409492 2.299484 0.000000 3.475686 3.602448 3.482514 5.034691 2.850773 1.910877 2.326313 2.799485 3.072682 3.178498 4.263098 3.815829 3.502708 3.441197 2.831289 4.000896 4.282916 3.439156 3.804792 3.147572 4.100704 1.419695 2.308652 2.309049 0.000000 BF3H14O7 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4095,1.7215,1.1732;1.3951,1.763,.8817;-.1643,2.2489,.5029;3.4354,1.9086,1.1969;-2.3685,.8566,-1.515;-1.603,.2638,-1.5893;-.4211,-.7294,1.1515;.1064,.7529,1.1611;-2.8058,.5451,-.6933;-.2722,-1.1552,2.0057;2.8462,1.8394,.4346;3.076,.9834,-.0062;3.3808,-.5367,-.7591;3.2867,-.4636,-1.7174;2.6457,-1.1094,-.477;-1.0806,2.9991,-.4633;-.5625,3.4409,-1.1484;-1.5783,2.2759,-.924;-3.1661,-.1163,.9762;-2.2307,-.3718,1.114;-3.6403,-.9534,.8963;-.0505,-1.5921,.0387;1.2778,-2.1,.197;-.9264,-2.6888,-.0901;-.0889,-.8158,-1.1493; 0.7014376 0.5858557 0.3970627 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= 326 RedAO= T EigKep= 1.96D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.074354875257 -860.074354875 1 8.572756128756e+02 -3.635997834493e+03 1.120263983641e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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. PT68.400S Tue Apr 25 07:44:19 2023 -24.64740 -24.64735 -24.63903 -19.17418 -19.13658 -19.13554 -19.13360 -19.13255 -19.12587 -19.12200 -6.85825 -1.19980 -1.15805 -1.15290 -1.07847 -1.03003 -1.02580 -1.02192 -1.01482 -1.01067 -1.00273 -0.58124 -0.57687 -0.57439 -0.54683 -0.54337 -0.54085 -0.53468 -0.53239 -0.52072 -0.50135 -0.49701 -0.44555 -0.43325 -0.43082 -0.41679 -0.41394 -0.41035 -0.40561 -0.40165 -0.39335 -0.38607 -0.38241 -0.37103 -0.36559 -0.34135 -0.33600 -0.33158 -0.33030 -0.32331 -0.32260 -0.00655 0.01729 0.02576 0.03004 0.06025 0.06683 0.08192 0.09284 0.09869 0.11752 0.12218 0.12758 0.13071 0.13998 0.14217 0.15175 0.15518 0.16294 0.16573 0.17550 0.18071 0.18559 0.18928 0.19345 0.20068 0.21264 0.21860 0.22549 0.23134 0.23225 0.23966 0.24680 0.24962 0.26329 0.26814 0.27522 0.27549 0.27872 0.27950 0.29090 0.29432 0.29509 0.30279 0.30864 0.31377 0.31642 0.32533 0.33337 0.34708 0.35401 0.36204 0.37442 0.38913 0.39844 0.40730 0.42233 0.43818 0.46086 0.48060 0.48896 0.50412 0.50716 0.51826 0.53441 0.53778 0.54335 0.54967 0.56733 0.57674 0.58671 0.59357 0.59807 0.61470 0.61992 0.63603 0.65555 0.67750 0.68779 0.71155 0.77954 0.90899 0.93688 0.95110 0.96095 0.97591 0.98389 0.98889 0.99401 1.00212 1.00641 1.02762 1.03533 1.04278 1.05748 1.07016 1.07683 1.08597 1.10640 1.10908 1.12325 1.12585 1.17615 1.19938 1.21099 1.22380 1.24202 1.25467 1.26070 1.27552 1.29451 1.31689 1.32716 1.34130 1.34612 1.35004 1.36381 1.36789 1.37882 1.38537 1.39201 1.39604 1.40735 1.41306 1.42729 1.45090 1.45536 1.46806 1.47695 1.49564 1.50379 1.51207 1.51836 1.55407 1.56723 1.59045 1.60311 1.61931 1.63465 1.63922 1.65986 1.67883 1.69848 1.71654 1.73533 1.76616 1.78045 1.82013 1.86585 1.89567 1.95151 2.00719 2.01274 2.01543 2.02936 2.04986 2.06317 2.11331 2.11852 2.18788 2.22129 2.25826 2.27165 2.29055 2.30648 2.34055 2.37098 2.38283 2.43695 2.46143 2.49405 2.57544 2.60412 2.61005 2.62296 2.68892 2.70243 2.71127 2.73535 2.73895 2.78246 2.78657 2.80869 2.84134 2.84803 3.08078 3.08698 3.09548 3.10558 3.11377 3.12460 3.14049 3.15841 3.15890 3.16544 3.17352 3.20459 3.21837 3.27664 3.29101 3.29501 3.30052 3.31993 3.33078 3.36652 3.51042 3.53637 3.66372 3.68021 3.70693 3.72663 3.74491 3.78203 3.80340 3.81069 3.82891 3.83464 3.84534 3.86439 3.87054 3.88406 3.89660 3.89938 3.91339 3.92269 3.92991 3.94021 3.96408 3.96749 4.09542 4.22282 4.24050 4.36400 4.64265 4.65815 4.95971 4.98119 4.99971 5.02206 5.03077 5.09313 5.16501 5.31193 5.37150 5.38887 5.39401 5.40610 5.45330 5.55347 5.63564 5.64901 5.65528 5.67703 5.69566 5.75619 5.77488 6.31429 6.33670 6.36608 6.40801 6.41395 6.45203 6.49971 6.63062 6.63857 14.54954 49.86362 49.88583 49.89602 49.90505 49.92241 49.94119 49.96968 66.82794 66.84603 66.85766 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.747567 0.545789 0.524834 0.335043 -0.667579 0.293899 -0.816186 0.529927 0.369076 0.331684 -0.770573 0.463395 -0.678552 0.314954 0.338617 -0.748628 0.329317 0.431222 -0.726652 0.400841 0.317346 0.988505 -0.443325 -0.449170 -0.466219 -0.00000 4.4427 3.9542 2.6460 6.5096 -73.6086 -79.2169 -61.4967 14.3187 -1.9383 -6.2420 -2.1679 -7.7762 9.9441 14.3187 -1.9383 -6.2420 20.2288 38.8002 7.9782 12.7097 -14.6791 16.9563 40.0619 -6.1017 -7.3103 18.4350 -1679.9463 -1315.6387 -368.1187 209.6710 22.9269 38.0230 -65.1406 -37.2500 -19.7202 -509.5451 -320.4537 -230.6699 39.6843 13.1634 31.3257 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 25-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF95 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0743549 RMSD=3.930e-09 Dipole=0.7943882,1.2710153,2.0766884 Quadrupole=7.9611198,-7.3386643,-0.6224555,-7.4287313,4.9937136,6.5838924 PG=C01 [X(B1F3H14O7)] 0 0.4836748911 1.8249898836 0.8781411781 0 0.9013487024 1.3791917756 1.7057584464 0 1.1935783706 1.8976596191 0.1382395942 0 1.2055364472 1.1145320529 3.7357386682 0 1.069279302 0.2109290727 -2.6916308149 0 0.8393049203 -0.4609942203 -2.0294139299 0 -1.4491188455 0.3670812643 -0.0362410954 0 -0.2728337296 1.2393808567 0.5391408672 0 0.2158793997 0.6733434327 -2.8377290594 0 -2.2904087401 0.6075421369 0.3729439144 0 1.539146003 0.7212827155 2.9189303916 0 1.2521043987 -0.2258272523 2.9395698017 0 0.7022274903 -1.8585489786 2.8895114457 0 1.3664928959 -2.4259162683 2.4779070004 0 -0.0456542292 -1.8534500499 2.2661325323 0 2.1918387844 2.0206830063 -1.0125663743 0 3.0662993893 1.7164191953 -0.7372132586 0 1.8698705916 1.3566154842 -1.6745232443 0 -1.4337470192 1.4441890123 -2.6403639314 0 -1.5241865373 1.0977181242 -1.7287192311 0 -2.084044391 0.9513115808 -3.156217638 0 -1.2713506839 -1.0759686988 -0.1132039444 0 -1.4806688596 -1.6924421418 1.1610118239 0 -2.1582295189 -1.6660096428 -1.036222862 0 0.066166333 -1.3320160508 -0.5144787533 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4837,1.825,.8781;.9013,1.3792,1.7058;1.1936,1.8977,.1382;1.2055,1.1145,3.7357;1.0693,.2109,-2.6916;.8393,-.461,-2.0294;-1.4491,.3671,-.0362;-.2728,1.2394,.5391;.2159,.6733,-2.8377;-2.2904,.6075,.3729;1.5391,.7213,2.9189;1.2521,-.2258,2.9396;.7022,-1.8585,2.8895;1.3665,-2.4259,2.4779;-.0457,-1.8535,2.2661;2.1918,2.0207,-1.0126;3.0663,1.7164,-.7372;1.8699,1.3566,-1.6745;-1.4337,1.4442,-2.6404;-1.5242,1.0977,-1.7287;-2.084,.9513,-3.1562;-1.2714,-1.076,-.1132;-1.4807,-1.6924,1.161;-2.1582,-1.666,-1.0362;.0662,-1.332,-.5145; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 7H2O-BF3/ CONF95 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 798.3976329355 25 25 25 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) -0.0251294517 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.028658 0.000000 1.027958 1.676700 0.000000 3.031781 2.069636 3.681770 0.000000 3.961237 4.553029 3.296768 6.492006 0.000000 3.715652 4.164330 3.222961 5.987770 0.971031 0.000000 2.587911 3.095743 3.058915 4.672655 3.663033 3.145684 0.000000 1.014970 1.661098 1.656628 3.524117 3.646487 3.274996 1.573410 0.000000 3.899448 4.648803 3.363218 6.662173 0.981562 1.526026 3.273278 3.458683 0.000000 3.071310 3.543890 3.722587 4.877198 4.564693 4.087567 0.965931 2.120719 4.073602 0.000000 2.548923 1.520334 3.039000 0.965979 5.653285 5.135530 4.217609 3.035637 5.906984 4.600051 0.000000 3.007627 2.054606 3.515690 1.559685 5.651071 4.991644 4.062462 3.199114 5.937967 4.453254 0.989867 0.000000 4.202598 3.453098 4.681883 3.131873 5.963775 5.115445 4.259313 4.009009 6.280788 4.622833 2.712348 1.723558 0.000000 4.626967 3.910424 4.919070 3.760694 5.810801 4.945178 4.695684 4.458768 6.259817 5.196698 3.182636 2.250913 0.965698 0.000000 3.967068 3.414792 4.487143 3.540358 5.484902 4.601500 3.493050 3.549608 5.701095 3.831393 3.093054 2.187887 0.973629 1.538417 0.000000 2.555562 3.076713 1.528402 4.933589 2.711938 3.003673 4.116331 3.015433 3.008481 4.899709 4.191791 4.642121 5.700315 5.712867 5.546634 0.000000 3.048132 3.281592 2.075175 4.881804 3.174010 3.372005 4.764565 3.606446 3.691215 5.581790 4.085325 4.536778 5.614478 5.512285 5.607879 0.965959 0.000000 2.942280 3.516369 2.009032 5.456270 1.728598 2.119367 3.831297 3.083056 2.134384 4.696931 4.648961 4.916870 5.703603 5.639469 5.431623 0.991381 1.561874 0.000000 4.025096 4.934134 3.850859 6.908630 2.790824 3.028159 2.818129 3.391005 1.831508 3.242510 6.345584 6.413923 6.786014 7.001125 6.072473 4.015836 4.893517 3.443023 0.000000 3.369889 4.214034 3.392888 6.108353 2.905109 2.847120 1.844979 2.594059 2.106615 2.290056 5.579100 5.590392 5.918149 6.202236 5.182113 3.895328 4.736923 3.404349 0.979448 0.000000 4.861332 5.721404 4.742556 7.638524 3.272225 3.436607 3.237083 4.125426 2.338450 3.551865 7.077277 7.047990 7.225612 7.419922 6.436117 4.901222 5.741342 4.241831 0.965360 1.540334 0.000000 3.532484 3.749275 3.870603 5.074212 3.712538 2.916320 1.455994 2.604503 3.563002 2.027074 4.508086 4.050925 3.677464 3.936297 2.787122 4.731996 5.196347 4.268777 3.572689 2.720061 3.745700 0.000000 4.038687 3.925008 4.592003 4.660903 4.996790 4.132500 2.382446 3.231281 4.946225 2.562549 4.246837 3.575231 2.789326 3.221572 1.818374 5.656771 5.991537 5.344448 4.928602 4.017142 5.098232 1.430902 0.000000 4.778235 5.113974 5.031274 6.466680 4.084126 3.379897 2.374081 3.804968 3.788719 2.678108 5.917177 5.432442 4.861139 5.034902 3.924750 5.702224 6.231046 5.076345 3.573721 2.918862 3.369013 1.409492 2.299484 0.000000 3.475686 3.602448 3.482514 5.034691 2.850773 1.910877 2.326313 2.799485 3.072682 3.178498 4.263098 3.815829 3.502708 3.441197 2.831289 4.000896 4.282916 3.439156 3.804792 3.147572 4.100704 1.419695 2.308652 2.309049 0.000000 BF3H14O7 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4095,1.7215,1.1732;1.3951,1.763,.8817;-.1643,2.2489,.5029;3.4354,1.9086,1.1969;-2.3685,.8566,-1.515;-1.603,.2638,-1.5893;-.4211,-.7294,1.1515;.1064,.7529,1.1611;-2.8058,.5451,-.6933;-.2722,-1.1552,2.0057;2.8462,1.8394,.4346;3.076,.9834,-.0062;3.3808,-.5367,-.7591;3.2867,-.4636,-1.7174;2.6457,-1.1094,-.477;-1.0806,2.9991,-.4633;-.5625,3.4409,-1.1484;-1.5783,2.2759,-.924;-3.1661,-.1163,.9762;-2.2307,-.3718,1.114;-3.6403,-.9534,.8963;-.0505,-1.5921,.0387;1.2778,-2.1,.197;-.9264,-2.6888,-.0901;-.0889,-.8158,-1.1493; 0.7014376 0.5858557 0.3970627 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= 326 RedAO= T EigKep= 1.96D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.074354875258 -860.074354875 1 8.572756128756e+02 -3.635997834493e+03 1.120263983641e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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 7.7698 159.57 0.0551 0.000 50 52 0.65292 50 53 -0.24584 -859.788819239 2 Singlet-A 7.8203 158.54 0.0498 0.000 51 52 0.67525 51 54 0.15549 3 Singlet-A 7.9065 156.81 0.0235 0.000 48 52 -0.12029 49 52 0.67657 4 Singlet-A 7.9869 155.23 0.0641 0.000 48 52 0.62663 48 53 0.26411 49 52 0.10990 5 Singlet-A 8.1881 151.42 0.0684 0.000 46 53 0.10480 47 52 0.65324 47 53 0.10040 47 54 0.12051 6 Singlet-A 8.3213 149.00 0.0370 0.000 46 52 0.65139 46 53 0.11129 46 54 0.10016 47 53 0.10768 7 Singlet-A 8.5485 145.04 0.0133 0.000 50 52 0.26128 50 53 0.62843 50 56 0.10723 51 53 0.10178 8 Singlet-A 8.6312 143.65 0.0046 0.000 50 53 -0.10428 51 52 0.12554 51 53 0.67060 51 54 -0.10534 9 Singlet-A 8.7446 141.78 0.0210 0.000 48 52 -0.17039 48 53 0.15863 49 53 0.59920 51 54 0.21112 10 Singlet-A 8.7575 141.57 0.0092 0.000 48 52 0.17881 48 53 -0.40021 51 52 -0.11470 51 53 0.10069 51 54 0.48352 51 55 -0.10561 11 Singlet-A 8.7654 141.45 0.0427 0.000 48 52 -0.13873 48 53 0.44474 49 53 -0.29770 51 54 0.36260 12 Singlet-A 8.8524 140.06 0.0119 0.000 45 52 -0.17389 50 54 0.64491 50 55 -0.14498 13 Singlet-A 8.8890 139.48 0.0451 0.000 45 52 0.59825 46 53 -0.10270 47 53 -0.11645 49 54 0.15602 49 55 -0.12279 50 54 0.20151 14 Singlet-A 8.8998 139.31 0.0062 0.000 45 52 -0.20737 48 54 -0.12912 49 53 -0.11894 49 54 0.57988 49 55 -0.23005 15 Singlet-A 8.9740 138.16 0.0064 0.000 46 53 0.14694 47 52 -0.15638 47 53 0.44645 47 54 0.14856 51 55 -0.40716 16 Singlet-A 8.9914 137.89 0.0055 0.000 45 52 0.16629 46 52 -0.14368 46 53 0.13988 47 53 0.35751 51 54 0.11309 51 55 0.50099 17 Singlet-A 9.0145 137.54 0.0005 0.000 49 55 -0.11697 50 54 0.13841 50 55 0.65906 18 Singlet-A 9.0383 137.18 0.0069 0.000 44 52 -0.17264 47 54 -0.10231 49 54 0.23800 49 55 0.55317 50 55 0.14647 51 55 -0.16663 19 Singlet-A 9.0545 136.93 0.0045 0.000 44 52 0.64907 47 54 -0.10070 48 54 -0.11801 50 55 0.10340 20 Singlet-A 9.0885 136.42 0.0281 0.000 44 52 0.11229 46 52 0.13335 46 53 -0.10594 46 54 -0.20951 47 52 -0.10996 47 54 0.52308 47 56 0.16469 48 54 0.10498 49 54 0.10808 49 55 0.16583 51 55 0.10650 PT3444.200S Tue Apr 25 07:51:31 2023 -24.64740 -24.64735 -24.63903 -19.17418 -19.13658 -19.13554 -19.13360 -19.13255 -19.12587 -19.12200 -6.85825 -1.19980 -1.15805 -1.15290 -1.07847 -1.03003 -1.02580 -1.02192 -1.01482 -1.01067 -1.00273 -0.58124 -0.57687 -0.57439 -0.54683 -0.54337 -0.54085 -0.53468 -0.53239 -0.52072 -0.50135 -0.49701 -0.44555 -0.43325 -0.43082 -0.41679 -0.41394 -0.41035 -0.40561 -0.40165 -0.39335 -0.38607 -0.38241 -0.37103 -0.36559 -0.34135 -0.33600 -0.33158 -0.33030 -0.32331 -0.32260 -0.00655 0.01729 0.02576 0.03004 0.06025 0.06683 0.08192 0.09284 0.09869 0.11752 0.12218 0.12758 0.13071 0.13998 0.14217 0.15175 0.15518 0.16294 0.16573 0.17550 0.18071 0.18559 0.18928 0.19345 0.20068 0.21264 0.21860 0.22549 0.23134 0.23225 0.23966 0.24680 0.24962 0.26329 0.26814 0.27522 0.27549 0.27872 0.27950 0.29090 0.29432 0.29509 0.30279 0.30864 0.31377 0.31642 0.32533 0.33337 0.34708 0.35401 0.36204 0.37442 0.38913 0.39844 0.40730 0.42233 0.43818 0.46086 0.48060 0.48896 0.50412 0.50716 0.51826 0.53441 0.53778 0.54335 0.54967 0.56733 0.57674 0.58671 0.59357 0.59807 0.61470 0.61992 0.63603 0.65555 0.67750 0.68779 0.71155 0.77954 0.90899 0.93688 0.95110 0.96095 0.97591 0.98389 0.98889 0.99401 1.00212 1.00641 1.02762 1.03533 1.04278 1.05748 1.07016 1.07683 1.08597 1.10640 1.10908 1.12325 1.12585 1.17615 1.19938 1.21099 1.22380 1.24202 1.25467 1.26070 1.27552 1.29451 1.31689 1.32716 1.34130 1.34612 1.35004 1.36381 1.36789 1.37882 1.38537 1.39201 1.39604 1.40735 1.41306 1.42729 1.45090 1.45536 1.46806 1.47695 1.49564 1.50379 1.51207 1.51836 1.55407 1.56723 1.59045 1.60311 1.61931 1.63465 1.63922 1.65986 1.67883 1.69848 1.71654 1.73533 1.76616 1.78045 1.82013 1.86585 1.89567 1.95151 2.00719 2.01274 2.01543 2.02936 2.04986 2.06317 2.11331 2.11852 2.18788 2.22129 2.25826 2.27165 2.29055 2.30648 2.34055 2.37098 2.38283 2.43695 2.46143 2.49405 2.57544 2.60412 2.61005 2.62296 2.68892 2.70243 2.71127 2.73535 2.73895 2.78246 2.78657 2.80869 2.84134 2.84803 3.08078 3.08698 3.09548 3.10558 3.11377 3.12460 3.14049 3.15841 3.15890 3.16544 3.17352 3.20459 3.21837 3.27664 3.29101 3.29501 3.30052 3.31993 3.33078 3.36652 3.51042 3.53637 3.66372 3.68021 3.70693 3.72663 3.74491 3.78203 3.80340 3.81069 3.82891 3.83464 3.84534 3.86439 3.87054 3.88406 3.89660 3.89938 3.91339 3.92269 3.92991 3.94021 3.96408 3.96749 4.09542 4.22282 4.24050 4.36400 4.64265 4.65815 4.95971 4.98119 4.99971 5.02206 5.03077 5.09313 5.16501 5.31193 5.37150 5.38887 5.39401 5.40610 5.45330 5.55347 5.63564 5.64901 5.65528 5.67703 5.69566 5.75619 5.77488 6.31429 6.33670 6.36608 6.40801 6.41395 6.45203 6.49971 6.63062 6.63857 14.54954 49.86362 49.88583 49.89602 49.90505 49.92241 49.94119 49.96968 66.82794 66.84603 66.85766 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.747567 0.545789 0.524834 0.335043 -0.667579 0.293899 -0.816186 0.529927 0.369076 0.331684 -0.770573 0.463395 -0.678552 0.314954 0.338617 -0.748628 0.329317 0.431222 -0.726652 0.400841 0.317346 0.988505 -0.443325 -0.449170 -0.466219 -0.00000 4.4427 3.9542 2.6460 6.5096 -73.6086 -79.2169 -61.4967 14.3187 -1.9383 -6.2420 -2.1679 -7.7762 9.9441 14.3187 -1.9383 -6.2420 20.2288 38.8002 7.9782 12.7097 -14.6791 16.9563 40.0619 -6.1017 -7.3103 18.4350 -1679.9463 -1315.6387 -368.1187 209.6710 22.9269 38.0230 -65.1406 -37.2500 -19.7202 -509.5451 -320.4537 -230.6699 39.6843 13.1634 31.3257 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 25-Apr-2023 0 Electronic spectrum 7H2O-BF3/ CONF95 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0743549 RMSD=3.930e-09 PG=C01 [X(B1F3H14O7)] 0 0.4836748911 1.8249898836 0.8781411781 0 0.9013487024 1.3791917756 1.7057584464 0 1.1935783706 1.8976596191 0.1382395942 0 1.2055364472 1.1145320529 3.7357386682 0 1.069279302 0.2109290727 -2.6916308149 0 0.8393049203 -0.4609942203 -2.0294139299 0 -1.4491188455 0.3670812643 -0.0362410954 0 -0.2728337296 1.2393808567 0.5391408672 0 0.2158793997 0.6733434327 -2.8377290594 0 -2.2904087401 0.6075421369 0.3729439144 0 1.539146003 0.7212827155 2.9189303916 0 1.2521043987 -0.2258272523 2.9395698017 0 0.7022274903 -1.8585489786 2.8895114457 0 1.3664928959 -2.4259162683 2.4779070004 0 -0.0456542292 -1.8534500499 2.2661325323 0 2.1918387844 2.0206830063 -1.0125663743 0 3.0662993893 1.7164191953 -0.7372132586 0 1.8698705916 1.3566154842 -1.6745232443 0 -1.4337470192 1.4441890123 -2.6403639314 0 -1.5241865373 1.0977181242 -1.7287192311 0 -2.084044391 0.9513115808 -3.156217638 0 -1.2713506839 -1.0759686988 -0.1132039444 0 -1.4806688596 -1.6924421418 1.1610118239 0 -2.1582295189 -1.6660096428 -1.036222862 0 0.066166333 -1.3320160508 -0.5144787533 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4837,1.825,.8781;.9013,1.3792,1.7058;1.1936,1.8977,.1382;1.2055,1.1145,3.7357;1.0693,.2109,-2.6916;.8393,-.461,-2.0294;-1.4491,.3671,-.0362;-.2728,1.2394,.5391;.2159,.6733,-2.8377;-2.2904,.6075,.3729;1.5391,.7213,2.9189;1.2521,-.2258,2.9396;.7022,-1.8585,2.8895;1.3665,-2.4259,2.4779;-.0457,-1.8535,2.2661;2.1918,2.0207,-1.0126;3.0663,1.7164,-.7372;1.8699,1.3566,-1.6745;-1.4337,1.4442,-2.6404;-1.5242,1.0977,-1.7287;-2.084,.9513,-3.1562;-1.2714,-1.076,-.1132;-1.4807,-1.6924,1.161;-2.1582,-1.666,-1.0362;.0662,-1.332,-.5145; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 7H2O-BF3/ CONF95 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 621 A 555 A 555 792 621 51 51 798.3976329355 25 25 25 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) -0.0251294517 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.028658 0.000000 1.027958 1.676700 0.000000 3.031781 2.069636 3.681770 0.000000 3.961237 4.553029 3.296768 6.492006 0.000000 3.715652 4.164330 3.222961 5.987770 0.971031 0.000000 2.587911 3.095743 3.058915 4.672655 3.663033 3.145684 0.000000 1.014970 1.661098 1.656628 3.524117 3.646487 3.274996 1.573410 0.000000 3.899448 4.648803 3.363218 6.662173 0.981562 1.526026 3.273278 3.458683 0.000000 3.071310 3.543890 3.722587 4.877198 4.564693 4.087567 0.965931 2.120719 4.073602 0.000000 2.548923 1.520334 3.039000 0.965979 5.653285 5.135530 4.217609 3.035637 5.906984 4.600051 0.000000 3.007627 2.054606 3.515690 1.559685 5.651071 4.991644 4.062462 3.199114 5.937967 4.453254 0.989867 0.000000 4.202598 3.453098 4.681883 3.131873 5.963775 5.115445 4.259313 4.009009 6.280788 4.622833 2.712348 1.723558 0.000000 4.626967 3.910424 4.919070 3.760694 5.810801 4.945178 4.695684 4.458768 6.259817 5.196698 3.182636 2.250913 0.965698 0.000000 3.967068 3.414792 4.487143 3.540358 5.484902 4.601500 3.493050 3.549608 5.701095 3.831393 3.093054 2.187887 0.973629 1.538417 0.000000 2.555562 3.076713 1.528402 4.933589 2.711938 3.003673 4.116331 3.015433 3.008481 4.899709 4.191791 4.642121 5.700315 5.712867 5.546634 0.000000 3.048132 3.281592 2.075175 4.881804 3.174010 3.372005 4.764565 3.606446 3.691215 5.581790 4.085325 4.536778 5.614478 5.512285 5.607879 0.965959 0.000000 2.942280 3.516369 2.009032 5.456270 1.728598 2.119367 3.831297 3.083056 2.134384 4.696931 4.648961 4.916870 5.703603 5.639469 5.431623 0.991381 1.561874 0.000000 4.025096 4.934134 3.850859 6.908630 2.790824 3.028159 2.818129 3.391005 1.831508 3.242510 6.345584 6.413923 6.786014 7.001125 6.072473 4.015836 4.893517 3.443023 0.000000 3.369889 4.214034 3.392888 6.108353 2.905109 2.847120 1.844979 2.594059 2.106615 2.290056 5.579100 5.590392 5.918149 6.202236 5.182113 3.895328 4.736923 3.404349 0.979448 0.000000 4.861332 5.721404 4.742556 7.638524 3.272225 3.436607 3.237083 4.125426 2.338450 3.551865 7.077277 7.047990 7.225612 7.419922 6.436117 4.901222 5.741342 4.241831 0.965360 1.540334 0.000000 3.532484 3.749275 3.870603 5.074212 3.712538 2.916320 1.455994 2.604503 3.563002 2.027074 4.508086 4.050925 3.677464 3.936297 2.787122 4.731996 5.196347 4.268777 3.572689 2.720061 3.745700 0.000000 4.038687 3.925008 4.592003 4.660903 4.996790 4.132500 2.382446 3.231281 4.946225 2.562549 4.246837 3.575231 2.789326 3.221572 1.818374 5.656771 5.991537 5.344448 4.928602 4.017142 5.098232 1.430902 0.000000 4.778235 5.113974 5.031274 6.466680 4.084126 3.379897 2.374081 3.804968 3.788719 2.678108 5.917177 5.432442 4.861139 5.034902 3.924750 5.702224 6.231046 5.076345 3.573721 2.918862 3.369013 1.409492 2.299484 0.000000 3.475686 3.602448 3.482514 5.034691 2.850773 1.910877 2.326313 2.799485 3.072682 3.178498 4.263098 3.815829 3.502708 3.441197 2.831289 4.000896 4.282916 3.439156 3.804792 3.147572 4.100704 1.419695 2.308652 2.309049 0.000000 BF3H14O7 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4095,1.7215,1.1732;1.3951,1.763,.8817;-.1643,2.2489,.5029;3.4354,1.9086,1.1969;-2.3685,.8566,-1.515;-1.603,.2638,-1.5893;-.4211,-.7294,1.1515;.1064,.7529,1.1611;-2.8058,.5451,-.6933;-.2722,-1.1552,2.0057;2.8462,1.8394,.4346;3.076,.9834,-.0062;3.3808,-.5367,-.7591;3.2867,-.4636,-1.7174;2.6457,-1.1094,-.477;-1.0806,2.9991,-.4633;-.5625,3.4409,-1.1484;-1.5783,2.2759,-.924;-3.1661,-.1163,.9762;-2.2307,-.3718,1.114;-3.6403,-.9534,.8963;-.0505,-1.5921,.0387;1.2778,-2.1,.197;-.9264,-2.6888,-.0901;-.0889,-.8158,-1.1493; 0.7014376 0.5858557 0.3970627 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= 555 RedAO= T EigKep= 5.71D-05 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 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= 621 621 621 621 621 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.079768623526 -860.114862582212 -0.035093958686 -860.115022554622 -0.000159972410 -860.115177003834 -0.000154449212 -860.115185684235 -0.000008680401 -860.115186578593 -0.000000894358 -860.115186604587 -0.000000025993 -860.115186615357 -0.000000010770 -860.115186615407 -0.000000000050 -860.115186615393 0.000000000014 -860.115186615 10 8.571599789724e+02 -3.636291684885e+03 1.120632636196e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323838584 LenY= 11323452322 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. PT1514.700S Tue Apr 25 07:54:43 2023 -24.64546 -24.64541 -24.63718 -19.17360 -19.13631 -19.13526 -19.13327 -19.13056 -19.12566 -19.12171 -6.84806 -1.19604 -1.15508 -1.14985 -1.07745 -1.02892 -1.02462 -1.02011 -1.01361 -1.00891 -1.00139 -0.57867 -0.57517 -0.57302 -0.54492 -0.54218 -0.53961 -0.53334 -0.53047 -0.51853 -0.49851 -0.49415 -0.44469 -0.43246 -0.43010 -0.41625 -0.41286 -0.41023 -0.40545 -0.40148 -0.39288 -0.38566 -0.38186 -0.37021 -0.36459 -0.34151 -0.33608 -0.33173 -0.32972 -0.32348 -0.32274 -0.00695 0.01665 0.02516 0.02928 0.05865 0.06479 0.07885 0.09070 0.09682 0.11506 0.12019 0.12452 0.12908 0.13793 0.13893 0.14728 0.15227 0.16073 0.16445 0.17254 0.17864 0.18048 0.18715 0.18981 0.19727 0.20952 0.21265 0.22143 0.22555 0.22746 0.23477 0.23742 0.24059 0.25422 0.25849 0.26246 0.26753 0.26919 0.27670 0.28048 0.28307 0.29008 0.29461 0.29919 0.30429 0.30719 0.31036 0.32110 0.33907 0.34375 0.35175 0.37094 0.38413 0.38769 0.39358 0.39990 0.41674 0.43554 0.43930 0.44774 0.46976 0.47474 0.48201 0.49315 0.49909 0.50515 0.51547 0.51958 0.52846 0.54402 0.55091 0.55670 0.55867 0.56476 0.57540 0.58110 0.59507 0.60432 0.61335 0.61777 0.62192 0.64258 0.65155 0.65750 0.67011 0.67822 0.68457 0.69527 0.71042 0.71100 0.71817 0.72663 0.74574 0.76972 0.77809 0.78049 0.79465 0.81474 0.82402 0.83442 0.83938 0.85104 0.86770 0.87604 0.87960 0.89538 0.90769 0.92140 0.92432 0.93639 0.94979 0.95307 0.96010 0.96495 0.96946 0.98577 0.99591 1.00489 1.01550 1.01712 1.01829 1.03736 1.04348 1.05362 1.05876 1.07774 1.08403 1.08712 1.09275 1.10315 1.11254 1.11917 1.12274 1.12784 1.14169 1.15223 1.17115 1.17488 1.18007 1.19657 1.19802 1.20342 1.21473 1.22056 1.23223 1.23980 1.25867 1.26399 1.27287 1.28635 1.30218 1.31275 1.31596 1.32187 1.33051 1.33828 1.34436 1.35430 1.36188 1.36844 1.37594 1.39056 1.39431 1.40026 1.41326 1.43096 1.44002 1.45707 1.47006 1.47340 1.47783 1.49562 1.50535 1.52147 1.53232 1.54042 1.55130 1.55791 1.57726 1.57836 1.59795 1.60758 1.62201 1.63099 1.64470 1.64984 1.66792 1.68267 1.69292 1.71581 1.72415 1.73195 1.73935 1.75241 1.78960 1.79453 1.80634 1.82959 1.85494 1.87373 1.90117 1.91779 1.94870 1.95862 1.97840 1.99156 2.01770 2.04881 2.07910 2.14356 2.18695 2.20999 2.23083 2.24996 2.25722 2.27216 2.29357 2.30590 2.30696 2.34135 2.38201 2.41110 2.53983 2.56768 2.60001 2.67396 2.69316 2.70203 2.73610 2.75221 2.75970 2.76422 2.79035 2.79656 2.81231 2.82503 2.85397 2.85686 2.87912 2.93330 2.95108 2.95626 3.05303 3.07644 3.12942 3.13119 3.14834 3.16817 3.18722 3.21523 3.22250 3.23041 3.25049 3.27845 3.29297 3.30743 3.31829 3.33115 3.34837 3.35636 3.36570 3.39278 3.39892 3.42518 3.45248 3.46370 3.46601 3.47227 3.47610 3.48957 3.50083 3.51979 3.53930 3.56516 3.57218 3.59055 3.59924 3.63093 3.65857 3.74268 3.79539 3.81010 3.82950 3.85122 3.92051 3.95381 3.97800 4.01218 4.01467 4.02018 4.02844 4.05214 4.09103 4.12240 4.14096 4.16053 4.16993 4.18915 4.21545 4.23365 4.23413 4.28223 4.29231 4.29844 4.32175 4.32678 4.35357 4.40896 4.45131 4.61508 4.62800 4.63504 4.64347 4.66404 4.66769 4.67996 4.68562 4.69585 4.70737 4.72859 4.73857 4.74617 4.76536 4.77313 4.79325 4.84645 4.85319 4.85883 4.86750 4.89617 4.90134 4.90672 4.93047 4.95126 4.96163 4.99404 5.01802 5.02084 5.03089 5.04125 5.05519 5.07239 5.08465 5.10337 5.11984 5.14439 5.14736 5.15454 5.17137 5.18041 5.18903 5.19444 5.23892 5.26297 5.26735 5.27826 5.28753 5.29727 5.30816 5.32358 5.33465 5.34676 5.38326 5.39077 5.39875 5.41103 5.41710 5.43549 5.45985 5.46831 5.48131 5.48400 5.50359 5.52967 5.54041 5.56261 5.56563 5.58987 5.59183 5.60202 5.61501 5.63440 5.64133 5.65990 5.67703 5.69854 5.70676 5.71809 5.75183 5.78217 5.81030 5.83419 5.83567 5.85973 5.89147 5.94487 5.94647 5.96658 6.10872 6.39108 6.46761 6.48821 6.50606 6.55752 6.58516 6.64972 6.65514 6.65840 6.66948 6.69322 6.71860 6.73062 6.73790 6.77122 6.78429 6.81236 6.86774 6.87695 6.92613 6.93581 6.94506 6.95416 6.98882 6.99441 7.00606 7.01581 7.03470 7.03926 7.04670 7.08688 7.10495 7.11352 7.14807 7.15722 7.23982 7.34587 7.36280 7.38703 7.43185 7.44995 7.65512 8.04892 8.06992 14.36154 14.37876 14.38447 14.38698 14.39173 14.39629 14.40333 14.40391 14.41346 14.41531 14.42686 14.43187 14.43540 14.44156 14.44545 14.45446 14.47427 14.48147 14.50942 14.54178 14.60616 14.65972 14.66798 14.67139 14.67682 14.68371 14.69577 14.85053 14.88338 14.99097 15.03770 15.04059 15.07447 15.08002 15.09214 16.00985 19.34745 19.35104 19.36812 19.37170 19.38147 19.38985 19.40622 19.43048 19.44338 19.46614 19.53441 19.55319 19.58124 19.62363 19.63872 49.99071 50.02220 50.02695 50.02946 50.05555 50.06051 50.17379 66.99018 67.06070 67.07395 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.950470 0.653043 0.625191 0.309881 -0.763235 0.326745 -1.070005 0.697145 0.413892 0.310088 -0.846169 0.531963 -0.710730 0.289226 0.387866 -0.827421 0.298251 0.519628 -0.775081 0.483046 0.285979 1.230976 -0.476776 -0.461044 -0.481988 -0.00000 4.3689 4.2401 2.6701 6.6479 -72.2612 -78.1189 -61.1085 13.7021 -1.8617 -6.0203 -1.7650 -7.6227 9.3877 13.7021 -1.8617 -6.0203 20.2217 40.8339 7.6178 12.4952 -12.5803 16.5075 38.9858 -5.3321 -6.5579 17.8804 -1653.5878 -1301.4844 -365.5521 202.0007 22.1303 36.3893 -62.8252 -35.0176 -19.0862 -504.2882 -317.7341 -229.9676 38.9715 13.1076 29.9701 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 25-Apr-2023 0 Single Point 7H2O-BF3/ CONF95water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.1151866 RMSD=2.416e-09 Dipole=0.8641369,1.3625857,2.0585115 Quadrupole=7.5497376,-7.1407756,-0.408962,-7.1497494,4.8331702,6.2006097 PG=C01 [X(B1F3H14O7)] 0 0.4836748911 1.8249898836 0.8781411781 0 0.9013487024 1.3791917756 1.7057584464 0 1.1935783706 1.8976596191 0.1382395942 0 1.2055364472 1.1145320529 3.7357386682 0 1.069279302 0.2109290727 -2.6916308149 0 0.8393049203 -0.4609942203 -2.0294139299 0 -1.4491188455 0.3670812643 -0.0362410954 0 -0.2728337296 1.2393808567 0.5391408672 0 0.2158793997 0.6733434327 -2.8377290594 0 -2.2904087401 0.6075421369 0.3729439144 0 1.539146003 0.7212827155 2.9189303916 0 1.2521043987 -0.2258272523 2.9395698017 0 0.7022274903 -1.8585489786 2.8895114457 0 1.3664928959 -2.4259162683 2.4779070004 0 -0.0456542292 -1.8534500499 2.2661325323 0 2.1918387844 2.0206830063 -1.0125663743 0 3.0662993893 1.7164191953 -0.7372132586 0 1.8698705916 1.3566154842 -1.6745232443 0 -1.4337470192 1.4441890123 -2.6403639314 0 -1.5241865373 1.0977181242 -1.7287192311 0 -2.084044391 0.9513115808 -3.156217638 0 -1.2713506839 -1.0759686988 -0.1132039444 0 -1.4806688596 -1.6924421418 1.1610118239 0 -2.1582295189 -1.6660096428 -1.036222862 0 0.066166333 -1.3320160508 -0.5144787533