Gaussian 16 GINC-CIBELES2-023 LAMSABHI Optimization 8h2O-BF3/ CONF27 gas EM64L-G16RevC.01 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 56 56 360 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(BF3H16O8)] C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 195.8014096 0 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6061,-1.4816,-.8137;-.449,-1.9085,-1.5885;1.5914,-2.422,-.6484;1.1654,-.3064,-1.3494;.0434,-1.1635,.5737;.5691,-.4566,1.1376;-.9382,-.9965,.6518;.1594,1.5226,-1.7796;-2.1684,-.3816,-2.1868;-2.4556,-.4886,.9449;-3.0601,-1.1264,1.3309;1.3234,.5575,1.8341;1.0074,1.4241,1.5105;-2.3569,.2686,1.59;2.2319,.4232,1.4852;-.5505,2.1274,-1.54;-1.3691,1.5953,-1.6769;-2.5992,.3789,-1.7851;-2.7604,.102,-.8708;-.1165,2.717,.9175;-.3173,2.5189,-.0531;.0975,3.6506,.9718;3.5922,-.1467,.4753;3.2388,-.0109,-.4099;3.6087,-1.1045,.5626;-1.931,1.5098,2.5318;-1.3721,1.2307,3.2612;-1.3572,2.0809,1.9761; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5084050/Gau-14209.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5084050/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF27/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 8h2O-BF3/ CONF27 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 5 5 6 7 8 9 10 10 12 12 13 14 15 16 16 17 18 20 20 20 23 23 26 26 2 3 4 5 6 7 12 10 16 18 11 14 13 15 20 26 23 17 21 18 19 21 22 28 24 25 27 28 1.3768 1.3721 1.4075 1.5306 1.0459 0.9988 1.4431 1.6267 0.9629 0.9619 0.9598 0.9996 0.9776 0.9825 1.8128 1.6153 1.7875 0.9859 1.5551 1.7334 0.9688 1.0108 0.9594 1.7506 0.9627 0.9619 0.9603 0.982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 12 12 8 8 17 9 9 17 13 13 13 21 21 22 15 15 24 14 14 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 13 15 16 16 16 18 18 18 20 20 20 20 20 20 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 20 23 17 21 21 17 19 19 21 22 28 22 28 28 24 25 25 27 28 28 113.9262 110.4444 107.0282 109.436 107.2891 108.5159 116.3791 117.8311 109.8045 116.9007 105.1105 107.8135 107.1161 102.4718 107.607 160.2076 161.4359 103.8041 106.592 113.1527 105.2523 104.045 105.0537 107.3109 122.4974 88.9968 106.8193 111.6303 118.5192 101.2515 106.213 103.3095 111.8961 105.7219 105.0032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 5 5 10 16 16 20 5 5 10 16 16 20 6 7 14 17 21 28 6 7 14 17 21 28 12 10 26 18 20 26 12 10 26 18 20 26 4 8 6 1 1 1 4 8 6 1 1 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 176.2891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.2532 170.4904 167.687 176.1172 166.4176 179.3621 190.4351 176.4722 178.4847 178.1488 174.4434 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 D42 D43 D44 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 11 11 6 15 6 13 12 12 12 12 12 8 8 21 21 8 8 8 17 17 17 13 13 21 21 22 22 15 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 12 12 12 12 13 13 13 15 15 16 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 23 5 5 5 5 5 5 10 10 10 10 12 12 12 12 26 26 26 26 13 13 15 15 20 20 20 23 23 18 18 18 18 20 20 20 20 20 20 26 26 26 26 26 26 24 6 7 6 7 6 7 11 14 11 14 13 15 13 15 27 28 27 28 20 20 23 23 21 22 28 24 25 9 19 9 19 13 22 28 13 22 28 14 27 14 27 14 27 25 -153.7019 -20.1123 83.6448 -142.7656 -34.5041 99.0855 105.5506 -136.6286 -120.9466 -3.1258 82.598 -29.8242 -53.2611 -165.6833 -53.0365 58.6642 71.5624 -176.7369 37.218 146.7784 12.3153 -100.417 -77.1927 158.8973 35.1848 45.9136 -61.6817 -8.8542 98.8644 -119.9595 -12.2409 -17.8546 114.4483 -112.8595 94.7918 -132.9053 -0.213 -79.5921 35.2271 26.8252 141.6445 154.8511 -90.3297 -109.8525 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 372 A 360 A 560 372 954.7650562689 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.71D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 38 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00110 0.00277 0.00376 0.00395 0.00461 0.00628 0.00866 0.01012 0.01259 0.01415 0.01563 0.01831 0.02067 0.02393 0.02488 0.02810 0.03015 0.03114 0.03201 0.03742 0.03999 0.04558 0.04994 0.05162 0.05558 0.05894 0.06226 0.06444 0.07068 0.07338 0.07674 0.08124 0.08367 0.08555 0.08810 0.09813 0.10071 0.10521 0.10607 0.10706 0.12081 0.12437 0.13094 0.14028 0.14777 0.15187 0.15764 0.16093 0.17031 0.19185 0.22846 0.24483 0.26143 0.28124 0.30143 0.34892 0.38220 0.43897 0.46350 0.46629 0.47872 0.49136 0.49796 0.50484 0.50852 0.51964 0.53998 0.54970 0.55069 0.55406 0.55543 0.55565 0.55837 0.57608 0.71241 2.05593 3.30894 -2.63197023e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 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 D42 D43 D44 2.62291 2.58992 2.70697 2.89053 1.96623 1.87850 2.79213 3.15872 1.83042 1.82799 1.81913 1.87942 1.84854 1.85650 3.46352 3.15994 3.38575 1.86079 3.01453 3.37038 1.83530 1.90561 1.81855 3.33534 1.83367 1.81866 1.81834 1.85859 1.99907 1.92812 1.86297 1.90656 1.89455 1.86738 2.03227 2.03805 1.92880 2.08968 1.85756 1.88062 1.92390 1.81850 1.86777 2.81943 2.77858 1.80621 1.90828 2.01576 1.82642 1.80687 1.84367 1.77347 2.17179 1.58542 1.86730 1.92373 2.10660 1.74877 2.12549 1.84534 2.07684 1.91852 1.85076 3.09088 3.09130 2.96846 2.86612 3.01978 2.93498 3.14546 3.29986 3.04223 3.10216 3.12538 3.10462 -2.59950 -0.26830 1.52046 -2.43153 -0.53506 1.79613 1.76551 -2.40907 -2.18348 -0.07487 1.57129 -0.41676 -0.79511 -2.78316 -1.20307 0.88523 1.05848 -3.13641 0.27888 2.24602 0.37032 -1.66771 -1.04795 3.13791 0.88673 0.17021 -1.85117 -0.14586 1.71710 -2.13165 -0.26868 -0.23781 2.05158 -1.87040 1.75987 -2.23393 0.12727 -1.28111 0.92324 0.48913 2.69348 2.70928 -1.36956 -2.22260 0.00001 0.00002 -0.00000 -0.00003 -0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00002 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00002 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 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 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00004 -0.00002 -0.00002 0.00006 0.00002 -0.00011 -0.00019 0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00000 -0.00000 0.00008 0.00010 -0.00000 -0.00011 0.00004 -0.00000 0.00002 0.00000 -0.00017 0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00003 -0.00003 -0.00003 0.00004 -0.00004 0.00001 -0.00003 -0.00003 0.00008 -0.00001 0.00009 -0.00000 -0.00003 0.00004 0.00017 0.00004 -0.00001 0.00002 -0.00008 -0.00013 0.00013 0.00003 -0.00009 0.00010 -0.00001 -0.00021 -0.00003 0.00014 0.00017 0.00003 0.00000 0.00003 0.00001 -0.00009 -0.00004 -0.00004 -0.00001 -0.00011 -0.00007 -0.00002 0.00002 0.00015 -0.00007 -0.00008 -0.00005 -0.00006 -0.00006 -0.00007 0.00007 0.00002 0.00007 0.00002 0.00013 0.00012 0.00017 0.00016 -0.00059 -0.00030 -0.00063 -0.00034 -0.00015 -0.00008 -0.00015 -0.00014 0.00007 0.00018 0.00000 0.00012 0.00028 0.00000 -0.00001 -0.00005 -0.00006 0.00001 -0.00018 -0.00008 0.00008 -0.00011 -0.00001 0.00029 0.00061 0.00025 0.00057 0.00025 0.00057 0.00026 0.00002 0.00004 -0.00000 -0.00010 -0.00002 0.00002 0.00003 -0.00003 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00005 -0.00003 -0.00003 0.00000 -0.00005 -0.00001 -0.00000 0.00001 -0.00000 -0.00004 -0.00001 -0.00000 -0.00000 0.00000 -0.00004 -0.00001 0.00004 -0.00002 0.00000 0.00004 -0.00004 -0.00002 0.00000 -0.00007 -0.00004 0.00002 0.00003 0.00004 -0.00001 -0.00003 0.00008 0.00001 0.00002 -0.00002 0.00003 -0.00001 -0.00004 0.00005 0.00002 -0.00001 -0.00001 -0.00007 0.00002 0.00001 -0.00012 0.00002 -0.00010 0.00004 0.00002 -0.00004 0.00004 0.00001 -0.00007 -0.00004 -0.00006 0.00001 0.00001 0.00006 0.00013 -0.00009 0.00001 0.00001 -0.00006 0.00003 -0.00004 0.00003 -0.00004 0.00014 0.00007 0.00008 0.00001 0.00000 -0.00001 0.00008 0.00007 0.00007 0.00007 -0.00006 -0.00007 -0.00004 0.00001 -0.00023 -0.00027 0.00008 0.00004 0.00001 0.00026 0.00029 0.00012 0.00011 0.00011 0.00010 -0.00002 -0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00006 -0.00016 -0.00001 -0.00011 -0.00009 -0.00019 0.00012 0.00004 0.00008 -0.00002 -0.00012 0.00004 0.00004 -0.00007 -0.00022 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00005 0.00005 0.00008 -0.00000 -0.00016 0.00004 -0.00001 0.00003 -0.00000 -0.00022 -0.00000 0.00000 -0.00001 0.00001 -0.00005 -0.00001 0.00003 -0.00003 0.00001 0.00007 -0.00008 -0.00005 0.00004 -0.00011 -0.00003 -0.00002 -0.00001 0.00011 -0.00003 0.00006 0.00007 -0.00002 0.00006 0.00015 0.00007 -0.00002 -0.00002 -0.00002 -0.00011 0.00012 0.00002 -0.00017 0.00012 0.00000 -0.00034 -0.00002 0.00004 0.00021 0.00005 -0.00004 0.00008 0.00002 -0.00016 -0.00008 -0.00010 0.00001 -0.00009 -0.00001 0.00011 -0.00007 0.00016 -0.00007 -0.00014 -0.00003 -0.00011 -0.00003 -0.00011 0.00021 0.00010 0.00014 0.00003 0.00013 0.00011 0.00025 0.00024 -0.00052 -0.00023 -0.00069 -0.00040 -0.00019 -0.00007 -0.00038 -0.00042 0.00015 0.00022 0.00001 0.00038 0.00057 0.00012 0.00010 0.00006 0.00004 -0.00002 -0.00018 -0.00010 0.00007 -0.00009 -0.00001 0.00023 0.00044 0.00024 0.00046 0.00016 0.00038 0.00039 2.62295 2.59000 2.70695 2.89041 1.96627 1.87854 2.79205 3.15850 1.83042 1.82799 1.81913 1.87942 1.84855 1.85650 3.46357 3.15999 3.38582 1.86079 3.01437 3.37042 1.83529 1.90564 1.81855 3.33512 1.83367 1.81866 1.81833 1.85860 1.99902 1.92810 1.86300 1.90653 1.89456 1.86745 2.03219 2.03800 1.92884 2.08957 1.85753 1.88060 1.92389 1.81862 1.86774 2.81950 2.77865 1.80619 1.90834 2.01591 1.82649 1.80685 1.84365 1.77344 2.17168 1.58554 1.86732 1.92356 2.10672 1.74877 2.12516 1.84532 2.07689 1.91873 1.85081 3.09084 3.09138 2.96847 2.86596 3.01970 2.93488 3.14547 3.29977 3.04222 3.10227 3.12530 3.10479 -2.59957 -0.26845 1.52043 -2.43164 -0.53510 1.79602 1.76573 -2.40897 -2.18334 -0.07485 1.57142 -0.41664 -0.79486 -2.78292 -1.20359 0.88500 1.05779 -3.13681 0.27869 2.24595 0.36994 -1.66813 -1.04780 3.13812 0.88674 0.17059 -1.85060 -0.14574 1.71721 -2.13159 -0.26864 -0.23782 2.05140 -1.87050 1.75994 -2.23403 0.12726 -1.28088 0.92368 0.48937 2.69394 2.70944 -1.36918 -2.22222 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000007 0.000955 0.000202 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.315994e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 5 5 6 7 8 9 10 10 12 12 13 14 15 16 16 17 18 20 20 20 23 23 26 26 2 3 4 5 6 7 12 10 16 18 11 14 13 15 20 26 23 17 21 18 19 21 22 28 24 25 27 28 1.388 1.3705 1.4325 1.5296 1.0405 0.9941 1.4775 1.6715 0.9686 0.9673 0.9626 0.9945 0.9782 0.9824 1.8328 1.6722 1.7917 0.9847 1.5952 1.7835 0.9712 1.0084 0.9623 1.765 0.9703 0.9624 0.9622 0.9835 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 12 12 8 8 17 9 9 17 13 13 13 21 21 22 15 15 24 14 14 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 13 15 16 16 16 18 18 18 20 20 20 20 20 20 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 20 23 17 21 21 17 19 19 21 22 28 22 28 28 24 25 25 27 28 28 114.5385 110.4729 106.7403 109.2381 108.5499 106.9929 116.4404 116.7719 110.5119 119.7301 106.4303 107.7513 110.2312 104.1926 107.0153 161.5417 159.2008 103.4881 109.3365 115.4945 104.6459 103.5258 105.6344 101.6121 124.4343 90.8377 106.9883 110.2213 120.6992 100.1972 121.7819 105.7299 118.9944 109.9231 106.0406 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 5 5 10 16 16 20 5 5 10 16 16 6 7 14 17 21 28 6 7 14 17 21 12 10 26 18 20 26 12 10 26 18 20 4 8 6 1 1 1 4 8 6 1 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 177.0943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.1186 170.08 164.2167 173.0206 168.1618 180.2218 189.0681 174.3069 177.7406 179.0708 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 D42 D43 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 11 11 6 15 6 13 12 12 12 12 12 8 8 21 21 8 8 8 17 17 17 13 13 21 21 22 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 12 12 12 12 13 13 13 15 15 16 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 5 5 5 5 5 5 10 10 10 10 12 12 12 12 26 26 26 26 13 13 15 15 20 20 20 23 23 18 18 18 18 20 20 20 20 20 20 26 26 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 27 28 27 28 20 20 23 23 21 22 28 24 25 9 19 9 19 13 22 28 13 22 28 14 27 14 27 14 27 -148.9404 -15.3726 87.1157 -139.3165 -30.6569 102.9108 101.1565 -138.0293 -125.1042 -4.2899 90.0285 -23.8784 -45.5562 -159.4631 -68.9306 50.7198 60.6467 -179.7028 15.9785 128.6874 21.2178 -95.5527 -60.0433 179.7888 50.8061 9.7524 -106.0642 -8.3574 98.3828 -122.1344 -15.3942 -13.6253 117.5469 -107.166 100.833 -127.9949 7.2923 -73.4022 52.8975 28.0253 154.3251 155.23 -78.4702 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0306948434 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6061,-1.4816,-.8137;-.449,-1.9085,-1.5885;1.5914,-2.422,-.6484;1.1654,-.3063,-1.3494;.0434,-1.1635,.5737;.5691,-.4566,1.1376;-.9382,-.9965,.6518;.1594,1.5226,-1.7796;-2.1684,-.3816,-2.1868;-2.4556,-.4886,.9449;-3.0601,-1.1264,1.3309;1.3234,.5575,1.8341;1.0074,1.4241,1.5105;-2.3569,.2686,1.59;2.2319,.4232,1.4852;-.5505,2.1274,-1.54;-1.3691,1.5953,-1.6769;-2.5992,.3789,-1.7851;-2.7604,.102,-.8708;-.1165,2.7169,.9175;-.3173,2.5189,-.0531;.0975,3.6506,.9718;3.5922,-.1467,.4753;3.2388,-.0109,-.4099;3.6087,-1.1045,.5626;-1.931,1.5098,2.5318;-1.3721,1.2307,3.2612;-1.3572,2.0809,1.9761; 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0.6245985 0.4882950 0.3903538 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.60D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 1.11976168e+00 1.21029733e+00 -6.93850026e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 -0.001045036 -0.001988543 0.001903344 -0.008651542 -0.001357221 -0.003361028 0.006339672 -0.004510632 0.002007760 0.003161464 0.010746715 -0.000531561 -0.001451469 0.001077263 0.001912783 -0.001566837 -0.002159149 -0.002398729 0.002634974 -0.000738407 -0.001507848 0.003821262 -0.003854894 -0.001241392 0.002049268 -0.004312095 -0.001787995 -0.000212568 0.000673268 -0.002818231 -0.002541699 -0.001759296 0.000959400 0.000480729 0.000284156 0.002178820 -0.000185943 0.001990576 0.000052596 -0.001118530 -0.000410987 0.000616845 0.001616515 0.001135177 0.000212582 -0.000982165 0.001714466 0.000108152 -0.001150622 -0.000018668 -0.000960502 -0.000722051 0.003141953 -0.000679957 -0.000764684 -0.001730540 0.003280478 0.000136785 -0.001604041 0.002260651 0.000120316 0.001021794 -0.000804354 0.000647724 0.003198311 0.000152731 -0.000471246 0.001821027 0.003119541 -0.002271361 0.000235387 -0.004714507 0.001025799 -0.003951878 -0.000038548 -0.002060477 0.000063882 -0.000600997 0.001577256 -0.000199124 0.003233313 0.001584465 0.001491503 -0.000553346 0.010746715 0.002532467 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -936.512557564378 -936.512557829828 -0.000000265450 -936.512557827387 0.000000002441 -936.512557834490 -0.000000007103 -936.512557834539 -0.000000000049 -936.512557834590 -0.000000000051 -936.512557835 6 9.336461383933e+02 -4.129689448782e+03 1.305064351244e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT25176.500S Fri May 5 10:42:27 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.985044 -0.387205 -0.354088 -0.440236 -0.900486 0.516368 0.525059 0.271104 0.277319 -0.806043 0.307659 -0.762169 0.384282 0.460592 0.426011 -0.635566 0.401320 -0.597933 0.340901 -0.797515 0.439030 0.310448 -0.519689 0.269176 0.263620 -0.602778 0.258418 0.367356 -0.00000 -24.66376 -24.65520 -24.64311 -19.18237 -19.17122 -19.15700 -19.15672 -19.14917 -19.14661 -19.12999 -19.12884 -6.87753 -1.21401 -1.17352 -1.16496 -1.08305 -1.06101 -1.05179 -1.04228 -1.03880 -1.02887 -1.02390 -1.01105 -0.60973 -0.60216 -0.58708 -0.57670 -0.56706 -0.56534 -0.55661 -0.54832 -0.53955 -0.53070 -0.51444 -0.50896 -0.46966 -0.46111 -0.44089 -0.43806 -0.43213 -0.42229 -0.41555 -0.40901 -0.40759 -0.40170 -0.39280 -0.38585 -0.37806 -0.37301 -0.36919 -0.35782 -0.35198 -0.34981 -0.33988 -0.33321 -0.32039 -0.02459 0.00021 0.01118 0.02416 0.03963 0.04846 0.06312 0.07482 0.07820 0.09311 0.10136 0.10809 0.11449 0.12009 0.12257 0.13265 0.13633 0.14434 0.15302 0.15556 0.15978 0.16331 0.17282 0.17391 0.18847 0.19570 0.19678 0.20342 0.20868 0.21334 0.21795 0.22384 0.22893 0.23529 0.24090 0.24472 0.24889 0.25269 0.25432 0.25892 0.26325 0.26950 0.28000 0.28174 0.28509 0.28893 0.29859 0.30053 0.30256 0.31390 0.32427 0.32509 0.34243 0.35327 0.36190 0.38392 0.38699 0.39590 0.40156 0.41983 0.42431 0.43091 0.44302 0.45096 0.47470 0.48236 0.49407 0.50024 0.50381 0.51822 0.52376 0.53168 0.54800 0.55425 0.56121 0.57665 0.58247 0.58740 0.59064 0.59984 0.61009 0.61600 0.62431 0.63822 0.65831 0.66365 0.69311 0.78237 0.91074 0.91945 0.93231 0.94381 0.94858 0.96534 0.96952 0.97764 0.97921 1.00318 1.01229 1.02041 1.03237 1.03302 1.03886 1.04781 1.05836 1.06552 1.06947 1.07742 1.08215 1.08871 1.10121 1.11209 1.14269 1.17328 1.21754 1.22561 1.24059 1.27339 1.28155 1.28905 1.29495 1.30220 1.31244 1.32290 1.32761 1.33369 1.33977 1.35622 1.36412 1.37482 1.38190 1.39822 1.40089 1.41517 1.42199 1.42797 1.42895 1.44246 1.45030 1.46567 1.48052 1.49284 1.49893 1.52191 1.53771 1.53997 1.54985 1.55991 1.56975 1.59164 1.60797 1.61624 1.62977 1.65740 1.67172 1.68722 1.69750 1.73756 1.74474 1.75479 1.75876 1.79523 1.81393 1.84332 1.86861 1.93395 1.98711 1.99385 2.00597 2.01480 2.05199 2.08350 2.10760 2.12143 2.18996 2.19444 2.20565 2.21529 2.24516 2.27300 2.28227 2.30534 2.31767 2.34208 2.34783 2.38329 2.39518 2.42150 2.47260 2.48532 2.53192 2.53467 2.59209 2.63324 2.64959 2.67274 2.69622 2.71484 2.72398 2.74919 2.77355 2.81421 2.84888 2.86741 3.04938 3.07543 3.08022 3.09438 3.10714 3.10860 3.12626 3.12892 3.14256 3.15033 3.16084 3.17409 3.17988 3.21338 3.22806 3.25817 3.27364 3.28100 3.29049 3.29758 3.31537 3.34111 3.34747 3.44878 3.62975 3.65413 3.66384 3.68704 3.69691 3.70712 3.74768 3.76805 3.78112 3.80499 3.80651 3.81065 3.83144 3.84220 3.86377 3.87388 3.87727 3.88290 3.90560 3.90871 3.91274 3.91710 3.92308 3.95774 3.98631 4.08125 4.24484 4.26221 4.37530 4.63400 4.65261 4.96160 4.97583 4.98419 4.99904 5.01073 5.01774 5.04336 5.08883 5.34424 5.34842 5.36340 5.37493 5.40655 5.43713 5.48069 5.50316 5.61216 5.61883 5.63920 5.64700 5.65995 5.66774 5.67970 5.78004 6.32654 6.33280 6.35793 6.40388 6.43367 6.44591 6.53366 6.61231 6.62798 14.54645 49.84973 49.85420 49.87194 49.90247 49.90541 49.91469 49.93702 49.95559 66.82656 66.84130 66.85092 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.974332 -0.411050 -0.302798 -0.455924 -0.871257 0.523464 0.517801 0.269163 0.281096 -0.778975 0.308574 -0.714679 0.370884 0.442185 0.395691 -0.625279 0.384965 -0.596836 0.330536 -0.770889 0.419793 0.310014 -0.572347 0.287908 0.272600 -0.629847 0.261783 0.379091 -0.00000 1.23056019e+00 1.20263219e+00 -1.04210742e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1278 3.0568 -2.6488 5.1130 -72.4657 -71.8820 -74.6867 -0.8413 -8.5208 6.1976 0.5458 1.1295 -1.6753 -0.8413 -8.5208 6.1976 -22.2780 14.1006 -29.7642 21.0052 44.7897 -12.9830 18.5448 -0.2941 -11.6476 28.2591 -1646.7793 -1214.9263 -686.1748 -59.9526 -24.9015 66.0556 63.5038 -77.9244 36.7312 -391.6084 -338.4714 -285.6189 0.6734 -8.8899 27.5891 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -936.5125578 4.196E-9 9.452E-6 2.8380764,-1.8918577,-0.9462187,4.7939526,-5.588192,1.5784593 C01 [X(B1F3H16O8)] -0.2311422 0.6892256 1.8756683 -0.000024385 0.000035313 0.000041833 -0.000001328 -0.000003630 -0.000005675 0.000009293 -0.000014785 0.000001058 0.000000077 -0.000006605 -0.000003662 0.000022917 -0.000000908 -0.000009339 -0.000011544 -0.000012714 -0.000008792 -0.000004600 -0.000002522 -0.000000627 -0.000004007 0.000002746 -0.000000833 -0.000004669 0.000002180 0.000004577 -0.000009695 0.000006941 0.000000546 0.000003390 -0.000002410 -0.000002724 0.000013768 -0.000006256 0.000001833 -0.000003378 -0.000000867 0.000007762 0.000001589 -0.000000135 -0.000000817 -0.000010242 0.000011273 -0.000007317 0.000010641 -0.000011417 -0.000002752 -0.000000167 0.000006053 0.000004781 0.000010771 -0.000012880 -0.000008042 0.000002324 0.000000068 -0.000002220 0.000010253 0.000000809 0.000000076 -0.000009464 0.000003221 -0.000003610 -0.000001476 -0.000002841 -0.000006288 0.000005479 -0.000008557 -0.000007196 0.000003177 0.000001839 0.000009109 -0.000005013 0.000002588 0.000011265 0.000007217 0.000009224 -0.000000872 -0.000006620 -0.000001590 -0.000006878 -0.000004306 0.000005862 -0.000005196 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5327,-1.5542,-.8194;-.575,-1.8822,-1.5887;1.4596,-2.5566,-.6997;1.1711,-.3802,-1.3353;.0122,-1.2036,.5755;.5569,-.4955,1.1089;-.9627,-1.028,.6586;.3229,1.3428,-1.5768;-2.0069,-.4696,-2.1358;-2.5293,-.518,.941;-3.1781,-1.1386,1.2883;1.3669,.527,1.8028;1.0247,1.4216,1.6042;-2.4668,.2433,1.5779;2.2525,.4583,1.3832;-.3552,2.0144,-1.4115;-1.1969,1.5459,-1.6154;-2.4705,.3116,-1.8036;-2.7248,.0582,-.9012;-.0784,2.7792,1.057;-.2131,2.5514,.0839;.1472,3.7138,1.0983;3.4998,.0634,.1591;2.9339,-.19,-.5873;4.1151,-.6667,.2797;-2.072,1.5834,2.4969;-1.73,1.4542,3.387;-1.4028,2.1281,2.025; Gaussian 16 GINC-CIBELES2-023 LAMSABHI Optimization 8h2O-BF3/ CONF27 gas EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5327,-1.5542,-.8194;-.575,-1.8822,-1.5887;1.4596,-2.5566,-.6997;1.1711,-.3802,-1.3353;.0122,-1.2036,.5755;.5569,-.4955,1.1089;-.9627,-1.028,.6586;.3229,1.3428,-1.5768;-2.0069,-.4696,-2.1358;-2.5293,-.518,.941;-3.1781,-1.1386,1.2883;1.3669,.527,1.8028;1.0247,1.4216,1.6042;-2.4668,.2433,1.5779;2.2525,.4583,1.3832;-.3552,2.0144,-1.4115;-1.1969,1.5459,-1.6154;-2.4705,.3116,-1.8036;-2.7248,.0582,-.9012;-.0784,2.7792,1.057;-.2131,2.5514,.0839;.1472,3.7138,1.0983;3.4998,.0634,.1591;2.9339,-.19,-.5873;4.1151,-.6667,.2797;-2.072,1.5834,2.4969;-1.73,1.4542,3.387;-1.4028,2.1281,2.025; Optimization 8h2O-BF3/ CONF27 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF27/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 5 5 6 7 8 9 10 10 12 12 13 14 15 16 16 17 18 20 20 20 23 23 26 26 2 3 4 5 6 7 12 10 16 18 11 14 13 15 20 26 23 17 21 18 19 21 22 28 24 25 27 28 1.388 1.3705 1.4325 1.5296 1.0405 0.9941 1.4775 1.6715 0.9686 0.9673 0.9626 0.9945 0.9782 0.9824 1.8328 1.6722 1.7917 0.9847 1.5952 1.7835 0.9712 1.0084 0.9623 1.765 0.9703 0.9624 0.9622 0.9835 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 12 12 8 8 17 9 9 17 13 13 13 21 21 22 15 15 24 14 14 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 13 15 16 16 16 18 18 18 20 20 20 20 20 20 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 20 23 17 21 21 17 19 19 21 22 28 22 28 28 24 25 25 27 28 28 114.5385 110.4729 106.7403 109.2381 108.5499 106.9929 116.4404 116.7719 110.5119 119.7301 106.4303 107.7513 110.2312 104.1926 107.0153 161.5417 159.2008 103.4881 109.3365 115.4945 104.6459 103.5258 105.6344 101.6121 124.4343 90.8377 106.9883 110.2213 120.6992 100.1972 121.7819 105.7299 118.9944 109.9231 106.0406 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 5 5 10 16 16 20 5 5 10 16 16 20 6 7 14 17 21 28 6 7 14 17 21 28 12 10 26 18 20 26 12 10 26 18 20 26 4 8 6 1 1 1 4 8 6 1 1 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 177.0943 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.1186 170.08 164.2167 173.0206 168.1618 180.2218 189.0681 174.3069 177.7406 179.0708 177.8819 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 D42 D43 D44 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 11 11 6 15 6 13 12 12 12 12 12 8 8 21 21 8 8 8 17 17 17 13 13 21 21 22 22 15 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 12 12 12 12 13 13 13 15 15 16 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 23 5 5 5 5 5 5 10 10 10 10 12 12 12 12 26 26 26 26 13 13 15 15 20 20 20 23 23 18 18 18 18 20 20 20 20 20 20 26 26 26 26 26 26 24 6 7 6 7 6 7 11 14 11 14 13 15 13 15 27 28 27 28 20 20 23 23 21 22 28 24 25 9 19 9 19 13 22 28 13 22 28 14 27 14 27 14 27 25 -148.9404 -15.3726 87.1157 -139.3165 -30.6569 102.9108 101.1565 -138.0293 -125.1042 -4.2899 90.0285 -23.8784 -45.5562 -159.4631 -68.9306 50.7198 60.6467 -179.7028 15.9785 128.6874 21.2178 -95.5527 -60.0433 179.7888 50.8061 9.7524 -106.0642 -8.3574 98.3828 -122.1344 -15.3942 -13.6253 117.5469 -107.166 100.833 -127.9949 7.2923 -73.4022 52.8975 28.0253 154.3251 155.23 -78.4702 -127.3457 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00029 0.00044 0.00061 0.00194 0.00241 0.00330 0.00373 0.00427 0.00455 0.00528 0.00630 0.00719 0.00785 0.00945 0.01018 0.01101 0.01185 0.01311 0.01457 0.01550 0.01612 0.01760 0.01878 0.01923 0.02028 0.02061 0.02142 0.02312 0.02503 0.02710 0.02771 0.02823 0.02944 0.03223 0.03441 0.03507 0.04269 0.04584 0.04910 0.05411 0.06150 0.06411 0.06844 0.07010 0.07899 0.08605 0.08890 0.09807 0.10639 0.12248 0.13115 0.14795 0.18624 0.19754 0.21622 0.27886 0.29275 0.32186 0.34892 0.39242 0.41371 0.41572 0.42708 0.45339 0.46233 0.46921 0.47990 0.49392 0.50181 0.51159 0.51892 0.53827 0.53912 0.53940 0.53988 0.62319 0.94053 1.47201 Angle between quadratic step and forces= 83.52 degrees. 1 2 3 0.00100284 0.00000252 0.00000000 0.00000114 0.00000014 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 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 D42 D43 D44 2.62291 2.58992 2.70697 2.89053 1.96623 1.87850 2.79213 3.15872 1.83042 1.82799 1.81913 1.87942 1.84854 1.85650 3.46352 3.15994 3.38575 1.86079 3.01453 3.37038 1.83530 1.90561 1.81855 3.33534 1.83367 1.81866 1.81834 1.85859 1.99907 1.92812 1.86297 1.90656 1.89455 1.86738 2.03227 2.03805 1.92880 2.08968 1.85756 1.88062 1.92390 1.81850 1.86777 2.81943 2.77858 1.80621 1.90828 2.01576 1.82642 1.80687 1.84367 1.77347 2.17179 1.58542 1.86730 1.92373 2.10660 1.74877 2.12549 1.84534 2.07684 1.91852 1.85076 3.09088 3.09130 2.96846 2.86612 3.01978 2.93498 3.14546 3.29986 3.04223 3.10216 3.12538 3.10462 -2.59950 -0.26830 1.52046 -2.43153 -0.53506 1.79613 1.76551 -2.40907 -2.18348 -0.07487 1.57129 -0.41676 -0.79511 -2.78316 -1.20307 0.88523 1.05848 -3.13641 0.27888 2.24602 0.37032 -1.66771 -1.04795 3.13791 0.88673 0.17021 -1.85117 -0.14586 1.71710 -2.13165 -0.26868 -0.23781 2.05158 -1.87040 1.75987 -2.23393 0.12727 -1.28111 0.92324 0.48913 2.69348 2.70928 -1.36956 -2.22260 0.00001 0.00002 -0.00000 -0.00003 -0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00002 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00002 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 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 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00012 -0.00001 -0.00025 -0.00003 0.00005 -0.00000 -0.00018 -0.00001 -0.00001 -0.00000 -0.00001 -0.00002 0.00002 0.00022 0.00004 -0.00026 -0.00002 -0.00007 0.00026 -0.00001 0.00001 -0.00000 -0.00021 -0.00002 0.00000 -0.00002 0.00001 -0.00007 -0.00004 0.00007 -0.00008 -0.00001 0.00015 -0.00012 -0.00007 0.00007 -0.00049 0.00033 0.00006 -0.00000 0.00004 0.00002 0.00023 0.00070 -0.00006 0.00006 0.00025 0.00031 -0.00003 -0.00017 0.00006 -0.00007 0.00083 -0.00006 -0.00072 -0.00007 -0.00011 -0.00152 -0.00005 0.00013 0.00031 0.00012 -0.00020 0.00013 0.00017 -0.00044 -0.00003 -0.00009 0.00004 -0.00039 -0.00016 0.00034 -0.00014 0.00028 -0.00051 -0.00062 -0.00047 -0.00058 -0.00045 -0.00056 0.00029 0.00039 0.00023 0.00034 0.00115 0.00114 0.00135 0.00134 -0.00200 -0.00139 -0.00227 -0.00166 -0.00354 -0.00347 -0.00420 -0.00423 0.00310 0.00316 0.00255 0.00424 0.00515 0.00045 0.00043 0.00046 0.00044 -0.00006 -0.00017 -0.00086 0.00005 -0.00006 -0.00075 0.00122 0.00171 0.00156 0.00204 0.00055 0.00103 0.00179 0.00004 0.00012 -0.00001 -0.00025 -0.00003 0.00005 -0.00000 -0.00018 -0.00001 -0.00001 -0.00000 -0.00001 -0.00002 0.00002 0.00022 0.00004 -0.00026 -0.00002 -0.00007 0.00026 -0.00001 0.00001 -0.00000 -0.00021 -0.00002 0.00000 -0.00002 0.00001 -0.00007 -0.00004 0.00007 -0.00008 -0.00001 0.00015 -0.00012 -0.00007 0.00007 -0.00049 0.00033 0.00006 -0.00000 0.00004 0.00002 0.00023 0.00070 -0.00006 0.00006 0.00025 0.00031 -0.00003 -0.00017 0.00006 -0.00007 0.00083 -0.00006 -0.00072 -0.00007 -0.00011 -0.00152 -0.00005 0.00013 0.00031 0.00012 -0.00020 0.00013 0.00017 -0.00044 -0.00003 -0.00009 0.00004 -0.00039 -0.00016 0.00034 -0.00014 0.00028 -0.00051 -0.00062 -0.00047 -0.00058 -0.00045 -0.00056 0.00029 0.00039 0.00023 0.00034 0.00115 0.00114 0.00135 0.00134 -0.00200 -0.00139 -0.00227 -0.00166 -0.00354 -0.00347 -0.00420 -0.00423 0.00310 0.00316 0.00255 0.00424 0.00515 0.00045 0.00043 0.00046 0.00044 -0.00006 -0.00017 -0.00086 0.00005 -0.00006 -0.00075 0.00122 0.00171 0.00156 0.00204 0.00055 0.00103 0.00179 2.62294 2.59004 2.70696 2.89028 1.96621 1.87855 2.79212 3.15854 1.83041 1.82798 1.81912 1.87941 1.84853 1.85652 3.46374 3.15998 3.38549 1.86077 3.01446 3.37064 1.83529 1.90562 1.81855 3.33513 1.83364 1.81866 1.81832 1.85860 1.99901 1.92807 1.86304 1.90648 1.89454 1.86753 2.03215 2.03799 1.92887 2.08920 1.85789 1.88068 1.92390 1.81855 1.86779 2.81967 2.77928 1.80615 1.90835 2.01601 1.82673 1.80684 1.84350 1.77353 2.17172 1.58625 1.86724 1.92301 2.10653 1.74866 2.12397 1.84529 2.07697 1.91883 1.85088 3.09068 3.09143 2.96863 2.86569 3.01975 2.93488 3.14551 3.29947 3.04207 3.10250 3.12523 3.10490 -2.60001 -0.26892 1.51999 -2.43211 -0.53551 1.79558 1.76581 -2.40867 -2.18325 -0.07454 1.57244 -0.41562 -0.79376 -2.78182 -1.20507 0.88384 1.05621 -3.13806 0.27534 2.24254 0.36612 -1.67194 -1.04486 3.14107 0.88928 0.17445 -1.84602 -0.14541 1.71754 -2.13119 -0.26824 -0.23786 2.05141 -1.87126 1.75992 -2.23400 0.12652 -1.27989 0.92494 0.49069 2.69552 2.70982 -1.36853 -2.22081 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000007 0.005652 0.001003 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.722775e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 954.4969183313 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0305170210 0.000000 1.387982 0.000000 1.370526 2.320532 0.000000 1.432467 2.317171 2.285619 0.000000 1.529604 2.342907 2.356240 2.381674 0.000000 2.199911 3.237455 2.886860 2.522771 1.040485 0.000000 2.167406 2.435227 3.170049 2.991412 0.994061 1.672009 0.000000 3.001670 3.347649 4.155316 1.935553 3.348637 3.262988 3.502970 0.000000 3.059171 2.084398 4.293501 3.278488 3.459274 4.135404 3.034922 3.004198 0.000000 3.680837 3.475589 4.770644 4.346680 2.657562 3.090840 1.671521 4.235258 3.121262 0.000000 4.287774 3.950427 5.241265 5.135556 3.269562 3.794218 2.305772 5.159784 3.680167 0.962640 0.000000 3.450068 4.591011 3.972367 3.272398 2.517225 1.477529 3.025617 3.630036 5.280906 4.124910 4.867855 0.000000 3.869287 4.865083 4.617753 3.450870 2.995878 2.034599 3.293146 3.258501 5.172526 4.102781 4.931350 0.978206 0.000000 4.239680 4.257218 5.333231 4.702092 3.040306 3.147772 2.173368 4.352449 3.809411 0.994547 1.581010 3.850717 3.685034 0.000000 3.443683 4.722785 3.749217 3.043380 2.904015 1.964697 3.615505 3.642411 5.602356 4.900440 5.661340 0.982420 1.576220 4.728198 0.000000 3.724701 3.906760 4.969304 2.840649 3.799818 3.672008 3.729684 0.968615 3.069684 4.083395 5.019852 3.938190 3.368964 4.065970 4.126926 0.000000 3.638098 3.484130 4.972559 3.065290 3.717803 3.829511 3.442549 1.533867 2.233641 3.545481 4.423019 4.392668 3.913724 3.675154 4.698205 0.984687 0.000000 3.670055 2.907210 4.989117 3.736274 3.757658 4.277778 3.182846 2.986347 0.967333 2.867870 3.487593 5.270505 5.006198 3.382199 5.699489 2.743706 1.783527 0.000000 3.635628 2.976461 4.938319 3.944481 3.356163 3.887995 2.591846 3.375706 1.522633 1.940092 2.536027 4.926773 4.711120 2.499343 5.491077 3.114831 2.248960 0.971198 0.000000 4.761505 5.382775 5.824241 4.155164 4.012792 3.336134 3.928796 3.026728 4.946457 4.109965 5.001087 2.778014 1.832814 3.522283 3.305455 2.598982 3.148603 4.471459 4.271000 0.000000 4.269438 4.752396 5.431770 3.538992 3.793778 3.305658 3.701967 2.122780 4.155862 3.939624 4.884452 3.090216 2.262770 3.555052 3.485522 1.595222 2.206028 3.697989 3.673538 1.008407 0.000000 5.619413 6.249527 6.653832 4.871500 4.946957 4.229207 4.889781 3.578992 5.709688 5.009615 5.885514 3.484199 2.505994 4.371146 3.887420 3.072396 3.724361 5.181540 5.060584 0.962338 1.584314 0.000000 3.518245 4.841984 3.430002 2.802284 3.734000 3.142517 4.621189 3.839650 5.989534 6.107374 6.878591 2.732417 3.171666 6.135630 1.791660 4.597180 5.235108 6.289620 6.314307 4.580942 4.470129 5.044582 0.000000 2.771431 4.022337 2.790592 1.924347 3.303987 2.936080 4.175948 3.185249 5.185318 5.682443 6.463327 2.946534 3.323421 5.834674 2.183382 4.044335 4.597212 5.562318 5.672866 4.537980 4.227267 5.083972 0.970335 0.000000 3.850885 5.192855 3.403364 3.370040 4.148507 3.657573 5.104781 4.676031 6.584225 6.678908 7.377753 3.361189 3.958071 6.770152 2.439787 5.480120 6.058459 6.976255 6.978861 5.483032 5.397089 5.966882 0.962393 1.540807 0.000000 5.256126 5.562684 6.311123 5.390673 3.975288 3.627641 3.380727 4.731744 5.067673 2.654360 3.177011 3.663885 3.226902 1.672167 4.605236 4.290590 4.204608 4.502284 3.781434 2.734637 3.196161 3.379297 6.230704 6.141408 6.946954 0.000000 5.644817 6.101072 6.554488 5.837914 4.243052 3.771100 3.767530 5.372762 5.854840 3.242099 3.636539 3.600035 3.281419 2.298229 4.568129 5.022882 5.031577 5.366189 4.618088 3.148413 3.796741 3.723887 6.301190 6.344331 6.951215 0.962224 0.000000 5.039431 5.461347 6.128933 4.920156 3.899148 3.400451 3.467235 4.070397 4.942197 3.073393 3.790222 3.206897 2.563000 2.210045 4.069613 3.594428 3.692426 4.370084 3.820272 1.764986 2.315695 2.403239 5.637423 5.568196 6.426878 0.983524 1.554411 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6231,-.9139,-.2925;-1.2596,-2.2257,-.0212;-2.8368,-.7766,-.9141;-1.617,-.1337,.9088;-.5405,-.3367,-1.206;-.3545,.6831,-1.1169;.3132,-.8427,-1.2638;-.0973,.1033,2.0839;.4092,-2.7012,1.1335;1.867,-1.4554,-1.3292;2.1217,-2.0343,-2.0549;-.1304,2.1312,-.9267;.5596,2.2807,-.2497;2.4785,-.6711,-1.338;-.9772,2.4587,-.5515;.8458,.1025,2.3045;1.1336,-.8118,2.0794;1.3146,-2.4139,1.3167;1.6818,-2.2435,.4339;1.9529,1.9927,.9058;1.5773,1.2702,1.5006;2.329,2.6647,1.4829;-2.5642,2.4275,.2795;-2.553,1.5256,.6373;-3.3918,2.5056,-.2053;3.2712,.7913,-1.1671;3.2611,1.4156,-1.8992;2.9139,1.2774,-.3904; 0.6245985 0.4882950 0.3903538 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.60D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.512557834552 -936.512557835 1 9.336461350250e+02 -4.129689450226e+03 1.305064356056e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8723 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 870000000 NMat= 84 IRICut= 210 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 84 NMatS0= 84 NMatT0= 0 NMatD0= 84 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 84.08% of shell-pairs survive, threshold= 0.20 IRatSp=84. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.96D-14 1.15D-09 XBig12= 4.06D+01 9.60D-01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.96D-14 1.15D-09 XBig12= 2.58D+00 1.89D-01. 84 vectors produced by pass 2 Test12= 1.96D-14 1.15D-09 XBig12= 3.88D-02 1.78D-02. 84 vectors produced by pass 3 Test12= 1.96D-14 1.15D-09 XBig12= 1.26D-04 1.19D-03. 84 vectors produced by pass 4 Test12= 1.96D-14 1.15D-09 XBig12= 2.15D-07 3.53D-05. 60 vectors produced by pass 5 Test12= 1.96D-14 1.15D-09 XBig12= 2.05D-10 1.05D-06. 6 vectors produced by pass 6 Test12= 1.96D-14 1.15D-09 XBig12= 1.65D-13 3.53D-08. 1 vectors produced by pass 7 Test12= 1.96D-14 1.15D-09 XBig12= 1.23D-16 1.77D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 487 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 87.043 -0.186 87.830 -1.222 0.943 77.316 100.003 0.440 103.006 -0.226 1.241 94.933 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7376.100S Fri May 5 10:57:50 2023 -24.66376 -24.65520 -24.64311 -19.18237 -19.17122 -19.15700 -19.15672 -19.14917 -19.14661 -19.12999 -19.12884 -6.87753 -1.21401 -1.17352 -1.16496 -1.08305 -1.06101 -1.05179 -1.04228 -1.03880 -1.02887 -1.02390 -1.01105 -0.60973 -0.60216 -0.58708 -0.57670 -0.56706 -0.56534 -0.55661 -0.54832 -0.53955 -0.53070 -0.51444 -0.50896 -0.46966 -0.46111 -0.44089 -0.43806 -0.43213 -0.42229 -0.41555 -0.40901 -0.40759 -0.40170 -0.39280 -0.38585 -0.37806 -0.37301 -0.36919 -0.35782 -0.35198 -0.34981 -0.33988 -0.33321 -0.32039 -0.02459 0.00021 0.01118 0.02416 0.03963 0.04846 0.06312 0.07482 0.07820 0.09311 0.10136 0.10809 0.11449 0.12009 0.12257 0.13265 0.13633 0.14434 0.15302 0.15556 0.15978 0.16331 0.17282 0.17391 0.18847 0.19570 0.19678 0.20342 0.20868 0.21334 0.21795 0.22384 0.22893 0.23529 0.24090 0.24472 0.24889 0.25269 0.25432 0.25892 0.26325 0.26950 0.28000 0.28174 0.28509 0.28893 0.29859 0.30053 0.30256 0.31390 0.32427 0.32509 0.34243 0.35327 0.36190 0.38392 0.38699 0.39590 0.40156 0.41983 0.42431 0.43091 0.44302 0.45096 0.47470 0.48236 0.49407 0.50024 0.50381 0.51822 0.52376 0.53168 0.54800 0.55425 0.56121 0.57665 0.58247 0.58740 0.59064 0.59984 0.61009 0.61600 0.62431 0.63822 0.65831 0.66365 0.69311 0.78237 0.91074 0.91945 0.93231 0.94381 0.94858 0.96534 0.96952 0.97764 0.97921 1.00318 1.01229 1.02041 1.03237 1.03302 1.03886 1.04781 1.05836 1.06552 1.06947 1.07742 1.08215 1.08871 1.10121 1.11209 1.14269 1.17328 1.21754 1.22561 1.24059 1.27339 1.28155 1.28905 1.29495 1.30220 1.31244 1.32290 1.32761 1.33369 1.33977 1.35622 1.36412 1.37482 1.38190 1.39822 1.40089 1.41517 1.42199 1.42797 1.42895 1.44246 1.45030 1.46567 1.48052 1.49284 1.49893 1.52191 1.53771 1.53997 1.54985 1.55991 1.56975 1.59164 1.60797 1.61624 1.62977 1.65740 1.67172 1.68722 1.69750 1.73756 1.74474 1.75479 1.75876 1.79523 1.81393 1.84332 1.86861 1.93395 1.98711 1.99385 2.00597 2.01480 2.05199 2.08350 2.10760 2.12143 2.18996 2.19444 2.20565 2.21529 2.24516 2.27300 2.28227 2.30534 2.31767 2.34208 2.34783 2.38329 2.39518 2.42150 2.47260 2.48532 2.53192 2.53467 2.59209 2.63324 2.64959 2.67274 2.69622 2.71484 2.72398 2.74919 2.77355 2.81421 2.84888 2.86741 3.04938 3.07543 3.08022 3.09438 3.10714 3.10860 3.12626 3.12892 3.14256 3.15033 3.16084 3.17409 3.17988 3.21338 3.22806 3.25817 3.27364 3.28100 3.29049 3.29758 3.31537 3.34111 3.34747 3.44878 3.62975 3.65413 3.66384 3.68704 3.69691 3.70712 3.74768 3.76805 3.78112 3.80499 3.80651 3.81065 3.83144 3.84220 3.86377 3.87387 3.87727 3.88290 3.90560 3.90871 3.91274 3.91710 3.92308 3.95774 3.98631 4.08125 4.24484 4.26221 4.37530 4.63400 4.65261 4.96160 4.97583 4.98419 4.99904 5.01073 5.01774 5.04336 5.08883 5.34424 5.34842 5.36340 5.37493 5.40655 5.43713 5.48069 5.50316 5.61216 5.61883 5.63920 5.64700 5.65995 5.66774 5.67970 5.78004 6.32654 6.33280 6.35793 6.40388 6.43367 6.44591 6.53366 6.61231 6.62798 14.54645 49.84973 49.85420 49.87194 49.90247 49.90541 49.91469 49.93702 49.95559 66.82656 66.84130 66.85092 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.974332 -0.411050 -0.302798 -0.455924 -0.871257 0.523464 0.517801 0.269163 0.281096 -0.778975 0.308574 -0.714679 0.370884 0.442185 0.395691 -0.625279 0.384965 -0.596835 0.330536 -0.770889 0.419793 0.310014 -0.572347 0.287909 0.272600 -0.629847 0.261783 0.379091 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 23 26 B F F F O O O O O O O O 0.974332 -0.411050 -0.302798 -0.455924 0.170008 -0.028217 0.051896 0.028849 0.014796 -0.041082 -0.011838 0.011027 -0.00000 1.23055975e+00 1.20263217e+00 -1.04210751e+00 8.70430633e+01 -1.86293046e-01 8.78300872e+01 -1.22215820e+00 9.42614761e-01 7.73155124e+01 -6.0369 -0.0007 0.0004 0.0005 1.2102 4.7661 29.3038 38.9178 48.9981 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.2841 38.9095 48.9823 60.9324 68.1033 75.4521 88.0741 92.4377 110.1038 121.1300 149.7707 157.6344 179.5327 188.6661 205.9482 228.0248 232.6157 241.3210 258.9522 270.6500 278.4433 309.4037 329.1134 339.3876 347.5190 356.0659 374.2290 382.1368 405.5299 451.1366 453.7593 493.2690 501.7924 515.8004 527.0545 550.5469 571.8011 580.1276 650.9958 653.0689 676.6989 731.8052 773.2603 853.4445 869.2781 882.4901 896.5380 913.7940 939.4551 1025.4110 1100.3544 1135.8560 1188.4389 1293.2229 1634.3881 1651.5267 1659.7823 1676.4766 1688.2013 1695.1321 1733.5006 1791.1601 2450.0680 2981.4711 3197.1400 3296.6500 3447.4723 3460.4762 3485.1290 3573.4238 3699.0437 3722.3300 3768.4748 3803.9076 3870.6411 3872.2231 3875.4492 3884.0509 4.7749 5.3358 7.5938 6.6639 6.6553 7.5879 6.9557 7.7867 7.6253 6.6485 6.5250 6.5741 4.9472 4.9674 5.5082 5.5942 1.2303 4.1527 3.9140 1.3683 5.3333 5.0830 1.2406 1.6289 2.0776 5.0427 1.1585 1.3866 3.2750 1.1838 1.0677 6.1482 3.5307 5.8411 1.1575 1.0620 1.1488 1.1543 1.0688 1.0733 1.0841 10.1594 1.0605 1.0563 1.1006 1.4379 2.7876 1.0595 1.0807 4.6441 1.3961 1.1983 1.6867 1.4729 1.0825 1.0760 1.0719 1.0738 1.0696 1.0709 1.0686 1.0626 1.0983 1.0712 1.0679 1.0679 1.0635 1.0628 1.0592 1.0727 1.0537 1.0545 1.0650 1.0728 1.0664 1.0655 1.0674 1.0737 0.0024 0.0048 0.0107 0.0146 0.0182 0.0255 0.0318 0.0392 0.0545 0.0575 0.0862 0.0962 0.0940 0.1042 0.1377 0.1714 0.0392 0.1425 0.1546 0.0591 0.2436 0.2867 0.0792 0.1105 0.1478 0.3767 0.0956 0.1193 0.3173 0.1419 0.1295 0.8814 0.5238 0.9156 0.1894 0.1897 0.2213 0.2289 0.2669 0.2697 0.2925 3.2056 0.3736 0.4533 0.4900 0.6598 1.3201 0.5212 0.5620 2.8770 0.9959 0.9109 1.4036 1.4514 1.7036 1.7292 1.7399 1.7781 1.7960 1.8130 1.8920 2.0086 3.8845 5.6100 6.4311 6.8378 7.4468 7.4982 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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) 0 1-A -936.5125578 1.193E-9 9.453E-6 0.2166899 0.2391322 -936.2734256 -936.2724814 -936.3468081 2.838075,-1.8918581,-0.9462169,4.7939534,-5.5881922,1.5784599 C01 [X(B1F3H16O8)] -0.2311419 0.6892253 1.8756682 1.9183416 -0.1328026 -0.0402655 -0.0604742 1.9298874 0.1416933 -0.0397131 0.1401651 1.8085741 -0.8777534 -0.0523122 -0.2674319 -0.0460762 -0.5487158 -0.1116018 -0.2758452 -0.1148696 -0.67127 -0.7564832 0.3371241 0.0124128 0.303826 -0.846018 -0.0311514 -0.0207974 0.0042478 -0.4533867 -0.7537693 -0.1608997 0.048401 -0.1533996 -0.9350499 0.1381263 0.0532505 0.149625 -0.5689688 -1.1157354 -0.0728372 0.0918374 -0.1409692 -0.8186807 -0.3077268 0.0598062 -0.3483654 -1.041454 0.6207823 0.4359707 0.3416804 0.4576468 0.8056301 0.3743026 0.3289718 0.3573802 0.5375881 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EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5327,-1.5542,-.8194;-.575,-1.8822,-1.5887;1.4596,-2.5566,-.6997;1.1711,-.3802,-1.3353;.0122,-1.2036,.5755;.5569,-.4955,1.1089;-.9627,-1.028,.6586;.3229,1.3428,-1.5768;-2.0069,-.4696,-2.1358;-2.5293,-.518,.941;-3.1781,-1.1386,1.2883;1.3669,.527,1.8028;1.0247,1.4216,1.6042;-2.4668,.2433,1.5779;2.2525,.4583,1.3832;-.3552,2.0144,-1.4115;-1.1969,1.5459,-1.6154;-2.4705,.3116,-1.8036;-2.7248,.0582,-.9012;-.0784,2.7792,1.057;-.2131,2.5514,.0839;.1472,3.7138,1.0983;3.4998,.0634,.1591;2.9339,-.19,-.5873;4.1151,-.6667,.2797;-2.072,1.5834,2.4969;-1.73,1.4542,3.387;-1.4028,2.1281,2.025; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF2 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 8h2O-BF3/ CONF27 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 954.4969183313 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0305170210 0.000000 1.387982 0.000000 1.370526 2.320532 0.000000 1.432467 2.317171 2.285619 0.000000 1.529604 2.342907 2.356240 2.381674 0.000000 2.199911 3.237455 2.886860 2.522771 1.040485 0.000000 2.167406 2.435227 3.170049 2.991412 0.994061 1.672009 0.000000 3.001670 3.347649 4.155316 1.935553 3.348637 3.262988 3.502970 0.000000 3.059171 2.084398 4.293501 3.278488 3.459274 4.135404 3.034922 3.004198 0.000000 3.680837 3.475589 4.770644 4.346680 2.657562 3.090840 1.671521 4.235258 3.121262 0.000000 4.287774 3.950427 5.241265 5.135556 3.269562 3.794218 2.305772 5.159784 3.680167 0.962640 0.000000 3.450068 4.591011 3.972367 3.272398 2.517225 1.477529 3.025617 3.630036 5.280906 4.124910 4.867855 0.000000 3.869287 4.865083 4.617753 3.450870 2.995878 2.034599 3.293146 3.258501 5.172526 4.102781 4.931350 0.978206 0.000000 4.239680 4.257218 5.333231 4.702092 3.040306 3.147772 2.173368 4.352449 3.809411 0.994547 1.581010 3.850717 3.685034 0.000000 3.443683 4.722785 3.749217 3.043380 2.904015 1.964697 3.615505 3.642411 5.602356 4.900440 5.661340 0.982420 1.576220 4.728198 0.000000 3.724701 3.906760 4.969304 2.840649 3.799818 3.672008 3.729684 0.968615 3.069684 4.083395 5.019852 3.938190 3.368964 4.065970 4.126926 0.000000 3.638098 3.484130 4.972559 3.065290 3.717803 3.829511 3.442549 1.533867 2.233641 3.545481 4.423019 4.392668 3.913724 3.675154 4.698205 0.984687 0.000000 3.670055 2.907210 4.989117 3.736274 3.757658 4.277778 3.182846 2.986347 0.967333 2.867870 3.487593 5.270505 5.006198 3.382199 5.699489 2.743706 1.783527 0.000000 3.635628 2.976461 4.938319 3.944481 3.356163 3.887995 2.591846 3.375706 1.522633 1.940092 2.536027 4.926773 4.711120 2.499343 5.491077 3.114831 2.248960 0.971198 0.000000 4.761505 5.382775 5.824241 4.155164 4.012792 3.336134 3.928796 3.026728 4.946457 4.109965 5.001087 2.778014 1.832814 3.522283 3.305455 2.598982 3.148603 4.471459 4.271000 0.000000 4.269438 4.752396 5.431770 3.538992 3.793778 3.305658 3.701967 2.122780 4.155862 3.939624 4.884452 3.090216 2.262770 3.555052 3.485522 1.595222 2.206028 3.697989 3.673538 1.008407 0.000000 5.619413 6.249527 6.653832 4.871500 4.946957 4.229207 4.889781 3.578992 5.709688 5.009615 5.885514 3.484199 2.505994 4.371146 3.887420 3.072396 3.724361 5.181540 5.060584 0.962338 1.584314 0.000000 3.518245 4.841984 3.430002 2.802284 3.734000 3.142517 4.621189 3.839650 5.989534 6.107374 6.878591 2.732417 3.171666 6.135630 1.791660 4.597180 5.235108 6.289620 6.314307 4.580942 4.470129 5.044582 0.000000 2.771431 4.022337 2.790592 1.924347 3.303987 2.936080 4.175948 3.185249 5.185318 5.682443 6.463327 2.946534 3.323421 5.834674 2.183382 4.044335 4.597212 5.562318 5.672866 4.537980 4.227267 5.083972 0.970335 0.000000 3.850885 5.192855 3.403364 3.370040 4.148507 3.657573 5.104781 4.676031 6.584225 6.678908 7.377753 3.361189 3.958071 6.770152 2.439787 5.480120 6.058459 6.976255 6.978861 5.483032 5.397089 5.966882 0.962393 1.540807 0.000000 5.256126 5.562684 6.311123 5.390673 3.975288 3.627641 3.380727 4.731744 5.067673 2.654360 3.177011 3.663885 3.226902 1.672167 4.605236 4.290590 4.204608 4.502284 3.781434 2.734637 3.196161 3.379297 6.230704 6.141408 6.946954 0.000000 5.644817 6.101072 6.554488 5.837914 4.243052 3.771100 3.767530 5.372762 5.854840 3.242099 3.636539 3.600035 3.281419 2.298229 4.568129 5.022882 5.031577 5.366189 4.618088 3.148413 3.796741 3.723887 6.301190 6.344331 6.951215 0.962224 0.000000 5.039431 5.461347 6.128933 4.920156 3.899148 3.400451 3.467235 4.070397 4.942197 3.073393 3.790222 3.206897 2.563000 2.210045 4.069613 3.594428 3.692426 4.370084 3.820272 1.764986 2.315695 2.403239 5.637423 5.568196 6.426878 0.983524 1.554411 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6231,-.9139,-.2925;-1.2596,-2.2257,-.0212;-2.8368,-.7766,-.9141;-1.617,-.1337,.9088;-.5405,-.3367,-1.206;-.3545,.6831,-1.1169;.3132,-.8427,-1.2638;-.0973,.1033,2.0839;.4092,-2.7012,1.1335;1.867,-1.4554,-1.3292;2.1217,-2.0343,-2.0549;-.1304,2.1312,-.9267;.5596,2.2807,-.2497;2.4785,-.6711,-1.338;-.9772,2.4587,-.5515;.8458,.1025,2.3045;1.1336,-.8118,2.0794;1.3146,-2.4139,1.3167;1.6818,-2.2435,.4339;1.9529,1.9927,.9058;1.5773,1.2702,1.5006;2.329,2.6647,1.4829;-2.5642,2.4275,.2795;-2.553,1.5256,.6373;-3.3918,2.5056,-.2053;3.2712,.7913,-1.1671;3.2611,1.4156,-1.8992;2.9139,1.2774,-.3904; 0.6245985 0.4882950 0.3903538 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.60D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.512557834566 -936.512557835 1 9.336461393167e+02 -4.129689451737e+03 1.305064353275e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT73.500S Fri May 5 10:58:00 2023 -24.66376 -24.65520 -24.64311 -19.18237 -19.17122 -19.15700 -19.15672 -19.14917 -19.14661 -19.12999 -19.12884 -6.87753 -1.21401 -1.17352 -1.16496 -1.08305 -1.06101 -1.05179 -1.04228 -1.03880 -1.02887 -1.02390 -1.01105 -0.60973 -0.60216 -0.58708 -0.57670 -0.56706 -0.56534 -0.55661 -0.54832 -0.53955 -0.53070 -0.51444 -0.50896 -0.46966 -0.46111 -0.44089 -0.43806 -0.43213 -0.42229 -0.41555 -0.40901 -0.40759 -0.40170 -0.39280 -0.38585 -0.37806 -0.37301 -0.36919 -0.35782 -0.35198 -0.34981 -0.33988 -0.33321 -0.32039 -0.02459 0.00021 0.01118 0.02416 0.03963 0.04846 0.06312 0.07482 0.07820 0.09311 0.10136 0.10809 0.11449 0.12009 0.12257 0.13265 0.13633 0.14434 0.15302 0.15556 0.15978 0.16331 0.17282 0.17391 0.18847 0.19570 0.19678 0.20342 0.20868 0.21334 0.21795 0.22384 0.22893 0.23529 0.24090 0.24472 0.24889 0.25269 0.25432 0.25892 0.26325 0.26950 0.28000 0.28174 0.28509 0.28893 0.29859 0.30053 0.30256 0.31390 0.32427 0.32509 0.34243 0.35327 0.36190 0.38392 0.38699 0.39590 0.40156 0.41983 0.42431 0.43091 0.44302 0.45096 0.47470 0.48236 0.49407 0.50024 0.50381 0.51822 0.52376 0.53168 0.54800 0.55425 0.56121 0.57665 0.58247 0.58740 0.59064 0.59984 0.61009 0.61600 0.62431 0.63822 0.65831 0.66365 0.69311 0.78237 0.91074 0.91945 0.93231 0.94381 0.94858 0.96534 0.96952 0.97764 0.97921 1.00318 1.01229 1.02041 1.03237 1.03302 1.03886 1.04781 1.05836 1.06552 1.06947 1.07742 1.08215 1.08871 1.10121 1.11209 1.14269 1.17328 1.21754 1.22561 1.24059 1.27339 1.28155 1.28905 1.29495 1.30220 1.31244 1.32290 1.32761 1.33369 1.33977 1.35622 1.36412 1.37482 1.38190 1.39822 1.40089 1.41517 1.42199 1.42797 1.42895 1.44246 1.45030 1.46567 1.48052 1.49284 1.49893 1.52191 1.53771 1.53997 1.54985 1.55991 1.56975 1.59164 1.60797 1.61624 1.62977 1.65740 1.67172 1.68722 1.69750 1.73756 1.74474 1.75479 1.75876 1.79523 1.81393 1.84332 1.86861 1.93395 1.98711 1.99385 2.00597 2.01480 2.05199 2.08350 2.10760 2.12143 2.18996 2.19444 2.20565 2.21529 2.24516 2.27300 2.28227 2.30534 2.31767 2.34208 2.34783 2.38329 2.39518 2.42150 2.47260 2.48532 2.53192 2.53467 2.59209 2.63324 2.64959 2.67274 2.69622 2.71484 2.72398 2.74919 2.77355 2.81421 2.84888 2.86741 3.04938 3.07543 3.08022 3.09438 3.10714 3.10860 3.12626 3.12892 3.14256 3.15033 3.16084 3.17409 3.17988 3.21338 3.22806 3.25817 3.27364 3.28100 3.29049 3.29758 3.31537 3.34111 3.34747 3.44878 3.62975 3.65413 3.66384 3.68704 3.69691 3.70712 3.74768 3.76805 3.78112 3.80499 3.80651 3.81065 3.83144 3.84220 3.86377 3.87387 3.87727 3.88290 3.90560 3.90871 3.91274 3.91710 3.92308 3.95774 3.98631 4.08125 4.24484 4.26221 4.37530 4.63400 4.65261 4.96160 4.97583 4.98419 4.99904 5.01073 5.01774 5.04336 5.08883 5.34424 5.34842 5.36340 5.37493 5.40655 5.43713 5.48069 5.50316 5.61216 5.61883 5.63920 5.64700 5.65995 5.66774 5.67970 5.78004 6.32654 6.33280 6.35793 6.40388 6.43367 6.44591 6.53366 6.61231 6.62798 14.54645 49.84973 49.85420 49.87194 49.90247 49.90541 49.91469 49.93702 49.95559 66.82656 66.84130 66.85092 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.974332 -0.411050 -0.302798 -0.455924 -0.871257 0.523464 0.517801 0.269163 0.281096 -0.778975 0.308574 -0.714679 0.370884 0.442185 0.395691 -0.625279 0.384965 -0.596836 0.330536 -0.770889 0.419793 0.310014 -0.572347 0.287908 0.272600 -0.629847 0.261783 0.379091 -0.00000 3.1278 3.0568 -2.6488 5.1130 -72.4657 -71.8820 -74.6867 -0.8413 -8.5208 6.1976 0.5458 1.1295 -1.6753 -0.8413 -8.5208 6.1976 -22.2780 14.1006 -29.7642 21.0052 44.7897 -12.9830 18.5448 -0.2941 -11.6476 28.2591 -1646.7793 -1214.9263 -686.1748 -59.9526 -24.9015 66.0556 63.5038 -77.9244 36.7312 -391.6084 -338.4714 -285.6189 0.6734 -8.8899 27.5891 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-023 LAMSABHI 05-May-2023 0 Wavefunction 8h2O-BF3/ CONF27 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5125578 RMSD=1.158e-09 Dipole=-0.2311421,0.6892256,1.8756683 Quadrupole=2.8380763,-1.8918575,-0.9462188,4.7939537,-5.5881924,1.5784593 PG=C01 [X(B1F3H16O8)] 0 0.5326904557 -1.5541684861 -0.8193909106 0 -0.5750411473 -1.8821576171 -1.5887066054 0 1.4595618897 -2.5566267944 -0.6996888457 0 1.1711280677 -0.380180323 -1.3352511714 0 0.0121576696 -1.2036033191 0.5755422171 0 0.5569047861 -0.4955038167 1.108885861 0 -0.9627373843 -1.0280023354 0.6586125357 0 0.3229472765 1.3427813033 -1.5768290297 0 -2.0068593995 -0.4696077896 -2.1358031871 0 -2.5292926688 -0.5179826323 0.9410454089 0 -3.1781138361 -1.1385824343 1.2882680289 0 1.3668984495 0.5269937784 1.802788852 0 1.0247077384 1.4216260077 1.6042312161 0 -2.4667671702 0.2433270562 1.5779304946 0 2.2525252724 0.4582676045 1.3831575546 0 -0.3551586897 2.0143816511 -1.4114825158 0 -1.1969188812 1.5459195238 -1.6154212003 0 -2.4705464689 0.31164281 -1.8035760735 0 -2.7248043578 0.0582320529 -0.901156458 0 -0.0783532683 2.7791782604 1.0569526358 0 -0.2131265879 2.5514303499 0.0838900732 0 0.1471872382 3.7137966365 1.098349533 0 3.499848559 0.0634173345 0.1590968058 0 2.9339305892 -0.1899832149 -0.5872773528 0 4.1151231558 -0.6667202264 0.2796665794 0 -2.072033438 1.583384114 2.4969376696 0 -1.7299963346 1.4542366782 3.3869971243 0 -1.4028022136 2.1281092047 2.0250014304 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5327,-1.5542,-.8194;-.575,-1.8822,-1.5887;1.4596,-2.5566,-.6997;1.1711,-.3802,-1.3353;.0122,-1.2036,.5755;.5569,-.4955,1.1089;-.9627,-1.028,.6586;.3229,1.3428,-1.5768;-2.0069,-.4696,-2.1358;-2.5293,-.518,.941;-3.1781,-1.1386,1.2883;1.3669,.527,1.8028;1.0247,1.4216,1.6042;-2.4668,.2433,1.5779;2.2525,.4583,1.3832;-.3552,2.0144,-1.4115;-1.1969,1.5459,-1.6154;-2.4705,.3116,-1.8036;-2.7248,.0582,-.9012;-.0784,2.7792,1.057;-.2131,2.5514,.0839;.1472,3.7138,1.0983;3.4998,.0634,.1591;2.9339,-.19,-.5873;4.1151,-.6667,.2797;-2.072,1.5834,2.4969;-1.73,1.4542,3.387;-1.4028,2.1281,2.025; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF2 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 8h2O-BF3/ CONF27 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 954.4969183313 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0305170210 0.000000 1.387982 0.000000 1.370526 2.320532 0.000000 1.432467 2.317171 2.285619 0.000000 1.529604 2.342907 2.356240 2.381674 0.000000 2.199911 3.237455 2.886860 2.522771 1.040485 0.000000 2.167406 2.435227 3.170049 2.991412 0.994061 1.672009 0.000000 3.001670 3.347649 4.155316 1.935553 3.348637 3.262988 3.502970 0.000000 3.059171 2.084398 4.293501 3.278488 3.459274 4.135404 3.034922 3.004198 0.000000 3.680837 3.475589 4.770644 4.346680 2.657562 3.090840 1.671521 4.235258 3.121262 0.000000 4.287774 3.950427 5.241265 5.135556 3.269562 3.794218 2.305772 5.159784 3.680167 0.962640 0.000000 3.450068 4.591011 3.972367 3.272398 2.517225 1.477529 3.025617 3.630036 5.280906 4.124910 4.867855 0.000000 3.869287 4.865083 4.617753 3.450870 2.995878 2.034599 3.293146 3.258501 5.172526 4.102781 4.931350 0.978206 0.000000 4.239680 4.257218 5.333231 4.702092 3.040306 3.147772 2.173368 4.352449 3.809411 0.994547 1.581010 3.850717 3.685034 0.000000 3.443683 4.722785 3.749217 3.043380 2.904015 1.964697 3.615505 3.642411 5.602356 4.900440 5.661340 0.982420 1.576220 4.728198 0.000000 3.724701 3.906760 4.969304 2.840649 3.799818 3.672008 3.729684 0.968615 3.069684 4.083395 5.019852 3.938190 3.368964 4.065970 4.126926 0.000000 3.638098 3.484130 4.972559 3.065290 3.717803 3.829511 3.442549 1.533867 2.233641 3.545481 4.423019 4.392668 3.913724 3.675154 4.698205 0.984687 0.000000 3.670055 2.907210 4.989117 3.736274 3.757658 4.277778 3.182846 2.986347 0.967333 2.867870 3.487593 5.270505 5.006198 3.382199 5.699489 2.743706 1.783527 0.000000 3.635628 2.976461 4.938319 3.944481 3.356163 3.887995 2.591846 3.375706 1.522633 1.940092 2.536027 4.926773 4.711120 2.499343 5.491077 3.114831 2.248960 0.971198 0.000000 4.761505 5.382775 5.824241 4.155164 4.012792 3.336134 3.928796 3.026728 4.946457 4.109965 5.001087 2.778014 1.832814 3.522283 3.305455 2.598982 3.148603 4.471459 4.271000 0.000000 4.269438 4.752396 5.431770 3.538992 3.793778 3.305658 3.701967 2.122780 4.155862 3.939624 4.884452 3.090216 2.262770 3.555052 3.485522 1.595222 2.206028 3.697989 3.673538 1.008407 0.000000 5.619413 6.249527 6.653832 4.871500 4.946957 4.229207 4.889781 3.578992 5.709688 5.009615 5.885514 3.484199 2.505994 4.371146 3.887420 3.072396 3.724361 5.181540 5.060584 0.962338 1.584314 0.000000 3.518245 4.841984 3.430002 2.802284 3.734000 3.142517 4.621189 3.839650 5.989534 6.107374 6.878591 2.732417 3.171666 6.135630 1.791660 4.597180 5.235108 6.289620 6.314307 4.580942 4.470129 5.044582 0.000000 2.771431 4.022337 2.790592 1.924347 3.303987 2.936080 4.175948 3.185249 5.185318 5.682443 6.463327 2.946534 3.323421 5.834674 2.183382 4.044335 4.597212 5.562318 5.672866 4.537980 4.227267 5.083972 0.970335 0.000000 3.850885 5.192855 3.403364 3.370040 4.148507 3.657573 5.104781 4.676031 6.584225 6.678908 7.377753 3.361189 3.958071 6.770152 2.439787 5.480120 6.058459 6.976255 6.978861 5.483032 5.397089 5.966882 0.962393 1.540807 0.000000 5.256126 5.562684 6.311123 5.390673 3.975288 3.627641 3.380727 4.731744 5.067673 2.654360 3.177011 3.663885 3.226902 1.672167 4.605236 4.290590 4.204608 4.502284 3.781434 2.734637 3.196161 3.379297 6.230704 6.141408 6.946954 0.000000 5.644817 6.101072 6.554488 5.837914 4.243052 3.771100 3.767530 5.372762 5.854840 3.242099 3.636539 3.600035 3.281419 2.298229 4.568129 5.022882 5.031577 5.366189 4.618088 3.148413 3.796741 3.723887 6.301190 6.344331 6.951215 0.962224 0.000000 5.039431 5.461347 6.128933 4.920156 3.899148 3.400451 3.467235 4.070397 4.942197 3.073393 3.790222 3.206897 2.563000 2.210045 4.069613 3.594428 3.692426 4.370084 3.820272 1.764986 2.315695 2.403239 5.637423 5.568196 6.426878 0.983524 1.554411 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6231,-.9139,-.2925;-1.2596,-2.2257,-.0212;-2.8368,-.7766,-.9141;-1.617,-.1337,.9088;-.5405,-.3367,-1.206;-.3545,.6831,-1.1169;.3132,-.8427,-1.2638;-.0973,.1033,2.0839;.4092,-2.7012,1.1335;1.867,-1.4554,-1.3292;2.1217,-2.0343,-2.0549;-.1304,2.1312,-.9267;.5596,2.2807,-.2497;2.4785,-.6711,-1.338;-.9772,2.4587,-.5515;.8458,.1025,2.3045;1.1336,-.8118,2.0794;1.3146,-2.4139,1.3167;1.6818,-2.2435,.4339;1.9529,1.9927,.9058;1.5773,1.2702,1.5006;2.329,2.6647,1.4829;-2.5642,2.4275,.2795;-2.553,1.5256,.6373;-3.3918,2.5056,-.2053;3.2712,.7913,-1.1671;3.2611,1.4156,-1.8992;2.9139,1.2774,-.3904; 0.6245985 0.4882950 0.3903538 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.60D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.512557834566 -936.512557835 1 9.336461393167e+02 -4.129689451737e+03 1.305064353275e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.3109 169.59 0.0205 0.000 56 57 0.69310 -936.243885606 2 Singlet-A 7.6411 162.26 0.0491 0.000 55 57 0.68346 56 58 0.10739 3 Singlet-A 7.8134 158.68 0.0419 0.000 53 57 -0.11687 54 57 0.62898 54 58 -0.24841 4 Singlet-A 7.9110 156.72 0.0220 0.000 52 57 0.64653 52 59 -0.10833 53 57 0.13218 5 Singlet-A 8.0235 154.53 0.0728 0.000 51 57 -0.10513 52 57 -0.16245 53 57 0.59037 53 58 -0.17736 54 58 -0.22596 54 59 0.11454 6 Singlet-A 8.1235 152.62 0.0031 0.000 51 57 -0.10632 55 57 -0.12554 56 58 0.65158 56 59 0.17869 7 Singlet-A 8.1543 152.05 0.0171 0.000 50 57 -0.10187 51 57 0.63287 51 59 -0.15645 54 58 -0.12336 56 58 0.11233 8 Singlet-A 8.3658 148.20 0.0336 0.000 50 57 -0.34741 54 58 0.12666 55 58 0.22004 56 58 -0.14500 56 59 0.45335 56 60 -0.17179 9 Singlet-A 8.3707 148.12 0.0301 0.000 50 57 0.35145 53 57 -0.15900 54 57 -0.17029 54 58 -0.28927 54 59 0.11169 56 59 0.37042 56 60 -0.16017 10 Singlet-A 8.3848 147.87 0.0305 0.000 50 57 0.36901 51 57 0.15212 53 57 0.24692 54 57 0.22402 54 58 0.39082 54 59 -0.12007 56 59 0.10316 11 Singlet-A 8.4489 146.75 0.0123 0.000 55 58 0.62527 55 59 0.17453 56 59 -0.19484 12 Singlet-A 8.5774 144.55 0.0283 0.000 55 58 0.14174 55 59 -0.16722 56 59 0.21215 56 60 0.60178 56 61 -0.12856 13 Singlet-A 8.6795 142.85 0.0079 0.000 49 57 0.46009 50 57 0.11096 53 58 0.20149 55 59 0.40514 14 Singlet-A 8.6966 142.57 0.0022 0.000 49 57 -0.20399 53 58 -0.39163 54 58 0.17479 54 59 0.11338 55 59 0.43607 56 60 0.11445 15 Singlet-A 8.7460 141.76 0.0029 0.000 49 57 0.44199 53 58 -0.41678 53 59 0.11164 54 58 0.15201 55 59 -0.23037 16 Singlet-A 8.8867 139.52 0.0086 0.000 49 57 0.14411 52 58 -0.36655 52 59 -0.25552 53 59 -0.22572 54 59 0.40931 17 Singlet-A 8.9203 138.99 0.0019 0.000 50 57 0.10962 52 58 0.38628 52 59 0.30922 53 58 0.12502 53 59 -0.16252 54 59 0.39288 18 Singlet-A 8.9363 138.74 0.0173 0.000 48 57 0.44723 55 60 0.49180 19 Singlet-A 8.9364 138.74 0.0197 0.000 47 57 -0.19056 48 57 0.44664 51 58 -0.12976 51 59 -0.16553 55 60 -0.36879 20 Singlet-A 8.9541 138.47 0.0094 0.000 47 57 0.27922 48 57 0.26290 51 57 0.12807 51 58 0.30332 51 59 0.25721 51 60 0.12948 53 58 -0.10892 53 59 -0.12088 54 59 -0.18625 55 60 -0.21481 PT5603.400S Fri May 5 11:09:41 2023 -24.66376 -24.65520 -24.64311 -19.18237 -19.17122 -19.15700 -19.15672 -19.14917 -19.14661 -19.12999 -19.12884 -6.87753 -1.21401 -1.17352 -1.16496 -1.08305 -1.06101 -1.05179 -1.04228 -1.03880 -1.02887 -1.02390 -1.01105 -0.60973 -0.60216 -0.58708 -0.57670 -0.56706 -0.56534 -0.55661 -0.54832 -0.53955 -0.53070 -0.51444 -0.50896 -0.46966 -0.46111 -0.44089 -0.43806 -0.43213 -0.42229 -0.41555 -0.40901 -0.40759 -0.40170 -0.39280 -0.38585 -0.37806 -0.37301 -0.36919 -0.35782 -0.35198 -0.34981 -0.33988 -0.33321 -0.32039 -0.02459 0.00021 0.01118 0.02416 0.03963 0.04846 0.06312 0.07482 0.07820 0.09311 0.10136 0.10809 0.11449 0.12009 0.12257 0.13265 0.13633 0.14434 0.15302 0.15556 0.15978 0.16331 0.17282 0.17391 0.18847 0.19570 0.19678 0.20342 0.20868 0.21334 0.21795 0.22384 0.22893 0.23529 0.24090 0.24472 0.24889 0.25269 0.25432 0.25892 0.26325 0.26950 0.28000 0.28174 0.28509 0.28893 0.29859 0.30053 0.30256 0.31390 0.32427 0.32509 0.34243 0.35327 0.36190 0.38392 0.38699 0.39590 0.40156 0.41983 0.42431 0.43091 0.44302 0.45096 0.47470 0.48236 0.49407 0.50024 0.50381 0.51822 0.52376 0.53168 0.54800 0.55425 0.56121 0.57665 0.58247 0.58740 0.59064 0.59984 0.61009 0.61600 0.62431 0.63822 0.65831 0.66365 0.69311 0.78237 0.91074 0.91945 0.93231 0.94381 0.94858 0.96534 0.96952 0.97764 0.97921 1.00318 1.01229 1.02041 1.03237 1.03302 1.03886 1.04781 1.05836 1.06552 1.06947 1.07742 1.08215 1.08871 1.10121 1.11209 1.14269 1.17328 1.21754 1.22561 1.24059 1.27339 1.28155 1.28905 1.29495 1.30220 1.31244 1.32290 1.32761 1.33369 1.33977 1.35622 1.36412 1.37482 1.38190 1.39822 1.40089 1.41517 1.42199 1.42797 1.42895 1.44246 1.45030 1.46567 1.48052 1.49284 1.49893 1.52191 1.53771 1.53997 1.54985 1.55991 1.56975 1.59164 1.60797 1.61624 1.62977 1.65740 1.67172 1.68722 1.69750 1.73756 1.74474 1.75479 1.75876 1.79523 1.81393 1.84332 1.86861 1.93395 1.98711 1.99385 2.00597 2.01480 2.05199 2.08350 2.10760 2.12143 2.18996 2.19444 2.20565 2.21529 2.24516 2.27300 2.28227 2.30534 2.31767 2.34208 2.34783 2.38329 2.39518 2.42150 2.47260 2.48532 2.53192 2.53467 2.59209 2.63324 2.64959 2.67274 2.69622 2.71484 2.72398 2.74919 2.77355 2.81421 2.84888 2.86741 3.04938 3.07543 3.08022 3.09438 3.10714 3.10860 3.12626 3.12892 3.14256 3.15033 3.16084 3.17409 3.17988 3.21338 3.22806 3.25817 3.27364 3.28100 3.29049 3.29758 3.31537 3.34111 3.34747 3.44878 3.62975 3.65413 3.66384 3.68704 3.69691 3.70712 3.74768 3.76805 3.78112 3.80499 3.80651 3.81065 3.83144 3.84220 3.86377 3.87387 3.87727 3.88290 3.90560 3.90871 3.91274 3.91710 3.92308 3.95774 3.98631 4.08125 4.24484 4.26221 4.37530 4.63400 4.65261 4.96160 4.97583 4.98419 4.99904 5.01073 5.01774 5.04336 5.08883 5.34424 5.34842 5.36340 5.37493 5.40655 5.43713 5.48069 5.50316 5.61216 5.61883 5.63920 5.64700 5.65995 5.66774 5.67970 5.78004 6.32654 6.33280 6.35793 6.40388 6.43367 6.44591 6.53366 6.61231 6.62798 14.54645 49.84973 49.85420 49.87194 49.90247 49.90541 49.91469 49.93702 49.95559 66.82656 66.84130 66.85092 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.974332 -0.411050 -0.302798 -0.455924 -0.871257 0.523464 0.517801 0.269163 0.281096 -0.778975 0.308574 -0.714679 0.370884 0.442185 0.395691 -0.625279 0.384965 -0.596836 0.330536 -0.770889 0.419793 0.310014 -0.572347 0.287908 0.272600 -0.629847 0.261783 0.379091 -0.00000 3.1278 3.0568 -2.6488 5.1130 -72.4657 -71.8820 -74.6867 -0.8413 -8.5208 6.1976 0.5458 1.1295 -1.6753 -0.8413 -8.5208 6.1976 -22.2780 14.1006 -29.7642 21.0052 44.7897 -12.9830 18.5448 -0.2941 -11.6476 28.2591 -1646.7793 -1214.9263 -686.1748 -59.9526 -24.9015 66.0556 63.5038 -77.9244 36.7312 -391.6084 -338.4714 -285.6189 0.6734 -8.8899 27.5891 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-023 LAMSABHI 05-May-2023 0 Electronic spectrum 8h2O-BF3/CONF27 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5125578 RMSD=1.158e-09 PG=C01 [X(B1F3H16O8)] 0 0.5326904557 -1.5541684861 -0.8193909106 0 -0.5750411473 -1.8821576171 -1.5887066054 0 1.4595618897 -2.5566267944 -0.6996888457 0 1.1711280677 -0.380180323 -1.3352511714 0 0.0121576696 -1.2036033191 0.5755422171 0 0.5569047861 -0.4955038167 1.108885861 0 -0.9627373843 -1.0280023354 0.6586125357 0 0.3229472765 1.3427813033 -1.5768290297 0 -2.0068593995 -0.4696077896 -2.1358031871 0 -2.5292926688 -0.5179826323 0.9410454089 0 -3.1781138361 -1.1385824343 1.2882680289 0 1.3668984495 0.5269937784 1.802788852 0 1.0247077384 1.4216260077 1.6042312161 0 -2.4667671702 0.2433270562 1.5779304946 0 2.2525252724 0.4582676045 1.3831575546 0 -0.3551586897 2.0143816511 -1.4114825158 0 -1.1969188812 1.5459195238 -1.6154212003 0 -2.4705464689 0.31164281 -1.8035760735 0 -2.7248043578 0.0582320529 -0.901156458 0 -0.0783532683 2.7791782604 1.0569526358 0 -0.2131265879 2.5514303499 0.0838900732 0 0.1471872382 3.7137966365 1.098349533 0 3.499848559 0.0634173345 0.1590968058 0 2.9339305892 -0.1899832149 -0.5872773528 0 4.1151231558 -0.6667202264 0.2796665794 0 -2.072033438 1.583384114 2.4969376696 0 -1.7299963346 1.4542366782 3.3869971243 0 -1.4028022136 2.1281092047 2.0250014304 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5327,-1.5542,-.8194;-.575,-1.8822,-1.5887;1.4596,-2.5566,-.6997;1.1711,-.3802,-1.3353;.0122,-1.2036,.5755;.5569,-.4955,1.1089;-.9627,-1.028,.6586;.3229,1.3428,-1.5768;-2.0069,-.4696,-2.1358;-2.5293,-.518,.941;-3.1781,-1.1386,1.2883;1.3669,.527,1.8028;1.0247,1.4216,1.6042;-2.4668,.2433,1.5779;2.2525,.4583,1.3832;-.3552,2.0144,-1.4115;-1.1969,1.5459,-1.6154;-2.4705,.3116,-1.8036;-2.7248,.0582,-.9012;-.0784,2.7792,1.057;-.2131,2.5514,.0839;.1472,3.7138,1.0983;3.4998,.0634,.1591;2.9339,-.19,-.5873;4.1151,-.6667,.2797;-2.072,1.5834,2.4969;-1.73,1.4542,3.387;-1.4028,2.1281,2.025; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF2 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 8h2O-BF3/ CONF27 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 684 A 612 A 612 872 684 56 56 954.4969183313 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0305170210 0.000000 1.387982 0.000000 1.370526 2.320532 0.000000 1.432467 2.317171 2.285619 0.000000 1.529604 2.342907 2.356240 2.381674 0.000000 2.199911 3.237455 2.886860 2.522771 1.040485 0.000000 2.167406 2.435227 3.170049 2.991412 0.994061 1.672009 0.000000 3.001670 3.347649 4.155316 1.935553 3.348637 3.262988 3.502970 0.000000 3.059171 2.084398 4.293501 3.278488 3.459274 4.135404 3.034922 3.004198 0.000000 3.680837 3.475589 4.770644 4.346680 2.657562 3.090840 1.671521 4.235258 3.121262 0.000000 4.287774 3.950427 5.241265 5.135556 3.269562 3.794218 2.305772 5.159784 3.680167 0.962640 0.000000 3.450068 4.591011 3.972367 3.272398 2.517225 1.477529 3.025617 3.630036 5.280906 4.124910 4.867855 0.000000 3.869287 4.865083 4.617753 3.450870 2.995878 2.034599 3.293146 3.258501 5.172526 4.102781 4.931350 0.978206 0.000000 4.239680 4.257218 5.333231 4.702092 3.040306 3.147772 2.173368 4.352449 3.809411 0.994547 1.581010 3.850717 3.685034 0.000000 3.443683 4.722785 3.749217 3.043380 2.904015 1.964697 3.615505 3.642411 5.602356 4.900440 5.661340 0.982420 1.576220 4.728198 0.000000 3.724701 3.906760 4.969304 2.840649 3.799818 3.672008 3.729684 0.968615 3.069684 4.083395 5.019852 3.938190 3.368964 4.065970 4.126926 0.000000 3.638098 3.484130 4.972559 3.065290 3.717803 3.829511 3.442549 1.533867 2.233641 3.545481 4.423019 4.392668 3.913724 3.675154 4.698205 0.984687 0.000000 3.670055 2.907210 4.989117 3.736274 3.757658 4.277778 3.182846 2.986347 0.967333 2.867870 3.487593 5.270505 5.006198 3.382199 5.699489 2.743706 1.783527 0.000000 3.635628 2.976461 4.938319 3.944481 3.356163 3.887995 2.591846 3.375706 1.522633 1.940092 2.536027 4.926773 4.711120 2.499343 5.491077 3.114831 2.248960 0.971198 0.000000 4.761505 5.382775 5.824241 4.155164 4.012792 3.336134 3.928796 3.026728 4.946457 4.109965 5.001087 2.778014 1.832814 3.522283 3.305455 2.598982 3.148603 4.471459 4.271000 0.000000 4.269438 4.752396 5.431770 3.538992 3.793778 3.305658 3.701967 2.122780 4.155862 3.939624 4.884452 3.090216 2.262770 3.555052 3.485522 1.595222 2.206028 3.697989 3.673538 1.008407 0.000000 5.619413 6.249527 6.653832 4.871500 4.946957 4.229207 4.889781 3.578992 5.709688 5.009615 5.885514 3.484199 2.505994 4.371146 3.887420 3.072396 3.724361 5.181540 5.060584 0.962338 1.584314 0.000000 3.518245 4.841984 3.430002 2.802284 3.734000 3.142517 4.621189 3.839650 5.989534 6.107374 6.878591 2.732417 3.171666 6.135630 1.791660 4.597180 5.235108 6.289620 6.314307 4.580942 4.470129 5.044582 0.000000 2.771431 4.022337 2.790592 1.924347 3.303987 2.936080 4.175948 3.185249 5.185318 5.682443 6.463327 2.946534 3.323421 5.834674 2.183382 4.044335 4.597212 5.562318 5.672866 4.537980 4.227267 5.083972 0.970335 0.000000 3.850885 5.192855 3.403364 3.370040 4.148507 3.657573 5.104781 4.676031 6.584225 6.678908 7.377753 3.361189 3.958071 6.770152 2.439787 5.480120 6.058459 6.976255 6.978861 5.483032 5.397089 5.966882 0.962393 1.540807 0.000000 5.256126 5.562684 6.311123 5.390673 3.975288 3.627641 3.380727 4.731744 5.067673 2.654360 3.177011 3.663885 3.226902 1.672167 4.605236 4.290590 4.204608 4.502284 3.781434 2.734637 3.196161 3.379297 6.230704 6.141408 6.946954 0.000000 5.644817 6.101072 6.554488 5.837914 4.243052 3.771100 3.767530 5.372762 5.854840 3.242099 3.636539 3.600035 3.281419 2.298229 4.568129 5.022882 5.031577 5.366189 4.618088 3.148413 3.796741 3.723887 6.301190 6.344331 6.951215 0.962224 0.000000 5.039431 5.461347 6.128933 4.920156 3.899148 3.400451 3.467235 4.070397 4.942197 3.073393 3.790222 3.206897 2.563000 2.210045 4.069613 3.594428 3.692426 4.370084 3.820272 1.764986 2.315695 2.403239 5.637423 5.568196 6.426878 0.983524 1.554411 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6231,-.9139,-.2925;-1.2596,-2.2257,-.0212;-2.8368,-.7766,-.9141;-1.617,-.1337,.9088;-.5405,-.3367,-1.206;-.3545,.6831,-1.1169;.3132,-.8427,-1.2638;-.0973,.1033,2.0839;.4092,-2.7012,1.1335;1.867,-1.4554,-1.3292;2.1217,-2.0343,-2.0549;-.1304,2.1312,-.9267;.5596,2.2807,-.2497;2.4785,-.6711,-1.338;-.9772,2.4587,-.5515;.8458,.1025,2.3045;1.1336,-.8118,2.0794;1.3146,-2.4139,1.3167;1.6818,-2.2435,.4339;1.9529,1.9927,.9058;1.5773,1.2702,1.5006;2.329,2.6647,1.4829;-2.5642,2.4275,.2795;-2.553,1.5256,.6373;-3.3918,2.5056,-.2053;3.2712,.7913,-1.1671;3.2611,1.4156,-1.8992;2.9139,1.2774,-.3904; 0.6245985 0.4882950 0.3903538 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 612 RedAO= T EigKep= 3.70D-05 NBF= 612 NBsUse= 612 1.00D-06 EigRej= -1.00D+00 NBFU= 612 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 684 684 684 684 684 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.519000497586 -936.559641593700 -0.040641096114 -936.559851040563 -0.000209446863 -936.560139968475 -0.000288927912 -936.560158685429 -0.000018716954 -936.560159870907 -0.000001185478 -936.560159962598 -0.000000091690 -936.560159975298 -0.000000012701 -936.560159975392 -0.000000000094 -936.560159975594 -0.000000000202 -936.560159976 10 9.335099520529e+02 -4.129950645913e+03 1.305414132574e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414629834 LenY= 1414161294 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT2532.400S Fri May 5 11:14:58 2023 -24.65962 -24.65171 -24.63982 -19.17828 -19.16892 -19.15572 -19.15509 -19.14754 -19.14477 -19.12873 -19.12820 -6.86523 -1.20829 -1.16851 -1.16006 -1.07867 -1.05811 -1.04917 -1.03924 -1.03637 -1.02583 -1.02150 -1.00868 -0.60482 -0.59715 -0.58406 -0.57392 -0.56416 -0.56264 -0.55349 -0.54473 -0.53720 -0.52718 -0.50997 -0.50460 -0.46783 -0.45923 -0.43864 -0.43580 -0.42984 -0.42064 -0.41401 -0.40740 -0.40601 -0.39958 -0.39091 -0.38455 -0.37582 -0.37115 -0.36767 -0.35633 -0.35141 -0.34850 -0.33887 -0.33238 -0.32026 -0.02424 0.00045 0.01084 0.02342 0.03939 0.04782 0.06217 0.07406 0.07762 0.09242 0.10007 0.10753 0.11413 0.11918 0.12136 0.13164 0.13573 0.14346 0.15027 0.15413 0.15738 0.16080 0.16985 0.17168 0.18290 0.19101 0.19477 0.20061 0.20504 0.21044 0.21391 0.21959 0.22609 0.22987 0.23762 0.23955 0.24712 0.24782 0.25097 0.25511 0.25640 0.26666 0.27329 0.27656 0.27937 0.28095 0.28684 0.29528 0.29957 0.30215 0.30926 0.31531 0.32831 0.34039 0.35297 0.37188 0.38088 0.38449 0.38530 0.40063 0.40854 0.41383 0.41833 0.42136 0.43103 0.44715 0.45215 0.46745 0.47576 0.48110 0.48205 0.49586 0.50267 0.51064 0.51330 0.51408 0.52880 0.53675 0.53909 0.54939 0.56226 0.56998 0.57430 0.58208 0.59212 0.59462 0.59982 0.61382 0.62166 0.63321 0.63921 0.65860 0.66795 0.68009 0.69018 0.69233 0.70504 0.71248 0.72591 0.72921 0.75828 0.76805 0.77427 0.78121 0.79051 0.80173 0.80372 0.81554 0.82205 0.82477 0.83117 0.85628 0.86140 0.86546 0.88190 0.88535 0.89588 0.89852 0.90723 0.90983 0.91343 0.91843 0.93256 0.94383 0.95113 0.96491 0.97380 0.98431 0.98958 0.99419 1.00492 1.00709 1.01291 1.02527 1.03122 1.03917 1.04076 1.04750 1.05478 1.06002 1.06544 1.07942 1.08860 1.09530 1.10107 1.10520 1.11433 1.11659 1.13499 1.14853 1.15595 1.16013 1.17060 1.17533 1.17858 1.18584 1.20134 1.20729 1.21836 1.22988 1.23810 1.24484 1.24844 1.25632 1.26834 1.27966 1.28536 1.30526 1.31268 1.31421 1.31807 1.32278 1.33646 1.34307 1.34990 1.35646 1.36440 1.36746 1.38903 1.39066 1.40142 1.40874 1.41911 1.42322 1.43473 1.44138 1.45681 1.46465 1.47423 1.48457 1.49277 1.49962 1.51126 1.52774 1.53110 1.53490 1.54681 1.55803 1.56568 1.57779 1.59045 1.59580 1.61278 1.63673 1.64786 1.65159 1.66140 1.67765 1.68794 1.70500 1.72103 1.73281 1.73881 1.75480 1.76233 1.77765 1.79173 1.82843 1.83177 1.85405 1.88129 1.91787 1.93385 1.96750 1.97772 1.99272 2.02636 2.03628 2.05926 2.07696 2.08531 2.10644 2.13710 2.14241 2.16072 2.18866 2.20946 2.21825 2.22801 2.26659 2.27928 2.28597 2.32364 2.35591 2.39150 2.49085 2.57096 2.58085 2.59121 2.66012 2.67491 2.70274 2.72022 2.72971 2.74990 2.76513 2.78578 2.79912 2.80685 2.81426 2.87017 2.87623 2.89570 2.91187 2.93407 2.97903 2.99324 3.03517 3.09007 3.12945 3.13846 3.14421 3.17542 3.19796 3.21256 3.23588 3.25657 3.26347 3.28407 3.29567 3.31221 3.31683 3.32801 3.34049 3.35426 3.36076 3.37628 3.38527 3.38613 3.40639 3.41963 3.42575 3.43513 3.44553 3.45088 3.45758 3.47179 3.48490 3.48944 3.49694 3.50534 3.51945 3.52503 3.54374 3.55228 3.58434 3.59738 3.61398 3.65132 3.66278 3.72553 3.76067 3.80244 3.82492 3.84025 3.87712 3.89187 3.95115 3.98474 4.00055 4.01090 4.01729 4.09703 4.11361 4.12900 4.13112 4.14077 4.14457 4.16920 4.17952 4.19286 4.20981 4.22680 4.25677 4.27709 4.29149 4.30826 4.32310 4.34832 4.35047 4.37555 4.38926 4.40056 4.59613 4.60556 4.61495 4.62665 4.63258 4.64780 4.66345 4.68461 4.69688 4.70561 4.71458 4.72436 4.73282 4.75013 4.75963 4.77718 4.79034 4.80019 4.81085 4.81994 4.82388 4.84738 4.85010 4.85925 4.88794 4.90291 4.93796 4.95223 4.96343 4.99359 5.02814 5.04484 5.05670 5.06849 5.09021 5.09923 5.11206 5.12466 5.14008 5.14285 5.16351 5.17321 5.18566 5.19544 5.20386 5.20974 5.23530 5.24151 5.25736 5.26665 5.26978 5.27708 5.30304 5.30397 5.32338 5.32402 5.33082 5.34004 5.35461 5.36037 5.37848 5.39342 5.39874 5.41839 5.42860 5.43923 5.44529 5.45502 5.46998 5.47968 5.48836 5.50563 5.51294 5.53314 5.54767 5.55724 5.56741 5.57755 5.58215 5.59442 5.59942 5.61572 5.63169 5.64950 5.66397 5.68287 5.70636 5.71387 5.73621 5.74254 5.75580 5.76157 5.76753 5.79219 5.82145 5.84371 5.86113 5.90169 5.94465 6.10073 6.44033 6.46301 6.50835 6.52949 6.56453 6.59933 6.64320 6.64733 6.65356 6.65829 6.67220 6.71500 6.74545 6.75679 6.78235 6.78927 6.87019 6.87810 6.88105 6.91047 6.92939 6.93844 6.96152 6.97225 6.98141 6.98486 6.99937 7.01832 7.02659 7.03275 7.05395 7.06903 7.09044 7.11184 7.12694 7.13963 7.17308 7.24203 7.33447 7.36046 7.45620 7.45929 7.48787 7.64109 8.00616 8.04727 14.34791 14.35547 14.35837 14.36755 14.37482 14.38654 14.38734 14.39509 14.40198 14.41062 14.41845 14.42282 14.42607 14.43303 14.44143 14.44794 14.45021 14.45243 14.46075 14.47023 14.47934 14.49507 14.50848 14.59459 14.63477 14.64419 14.65148 14.65517 14.66836 14.67964 14.70849 14.78478 14.94002 14.99965 15.00871 15.02887 15.04293 15.07035 15.07944 15.09812 16.01831 19.33016 19.35741 19.36543 19.37109 19.39564 19.39944 19.40429 19.41564 19.44774 19.48278 19.50186 19.56515 19.59512 19.60658 19.64938 49.97901 49.99443 50.00010 50.02270 50.04501 50.04632 50.06750 50.10863 66.98796 67.06620 67.09258 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.061786 -0.331221 -0.416128 -0.426924 -1.001292 0.621173 0.550414 0.288737 0.279725 -0.778621 0.262647 -0.792487 0.373841 0.492524 0.410744 -0.682654 0.385835 -0.603306 0.329358 -0.787002 0.517856 0.266136 -0.575903 0.322167 0.237334 -0.642385 0.229945 0.407702 -0.00000 3.2268 3.0114 -2.5118 5.0783 -71.8663 -71.1321 -73.8292 -1.0955 -8.1960 5.8909 0.4096 1.1438 -1.5533 -1.0955 -8.1960 5.8909 -19.0848 14.6504 -28.2492 19.9602 43.0999 -12.5261 18.6647 -0.4485 -10.8705 27.1676 -1636.4894 -1205.8093 -679.4120 -59.4877 -25.1909 61.1226 61.2941 -74.0920 34.5972 -389.7156 -336.6113 -282.4789 -0.0201 -7.7639 25.9875 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-023 LAMSABHI 05-May-2023 0 Single Point 8h2O-BF3/ CONF27 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.56016 RMSD=2.973e-09 Dipole=-0.2661644,0.7354221,1.8385329 Quadrupole=2.9032191,-1.9824937,-0.9207254,4.6459047,-5.2843493,1.3925608 PG=C01[X(B1F3H16O8)] 0 0.5326904557 -1.5541684861 -0.8193909106 0 -0.5750411473 -1.8821576171 -1.5887066054 0 1.4595618897 -2.5566267944 -0.6996888457 0 1.1711280677 -0.380180323 -1.3352511714 0 0.0121576696 -1.2036033191 0.5755422171 0 0.5569047861 -0.4955038167 1.108885861 0 -0.9627373843 -1.0280023354 0.6586125357 0 0.3229472765 1.3427813033 -1.5768290297 0 -2.0068593995 -0.4696077896 -2.1358031871 0 -2.5292926688 -0.5179826323 0.9410454089 0 -3.1781138361 -1.1385824343 1.2882680289 0 1.3668984495 0.5269937784 1.802788852 0 1.0247077384 1.4216260077 1.6042312161 0 -2.4667671702 0.2433270562 1.5779304946 0 2.2525252724 0.4582676045 1.3831575546 0 -0.3551586897 2.0143816511 -1.4114825158 0 -1.1969188812 1.5459195238 -1.6154212003 0 -2.4705464689 0.31164281 -1.8035760735 0 -2.7248043578 0.0582320529 -0.901156458 0 -0.0783532683 2.7791782604 1.0569526358 0 -0.2131265879 2.5514303499 0.0838900732 0 0.1471872382 3.7137966365 1.098349533 0 3.499848559 0.0634173345 0.1590968058 0 2.9339305892 -0.1899832149 -0.5872773528 0 4.1151231558 -0.6667202264 0.2796665794 0 -2.072033438 1.583384114 2.4969376696 0 -1.7299963346 1.4542366782 3.3869971243 0 -1.4028022136 2.1281092047 2.0250014304