Gaussian 16 GINC-CIBELES2-330 LAMSABHI Optimization 6Agua-BF3 CONF95 gas EM64L-G16RevC.01 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 22 22 46 46 292 (5D, 7F) 6-311+G(d,p) 60 60 C1[X(BF3H12O6)] C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 163.80260959999998 0 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.8322,-.4082,.5927;2.0258,.3078,.5962;1.0197,-1.7009,.1481;.2324,-.3847,1.8424;-.1127,.3181,-.3731;.3271,.6583,-1.2275;-.9589,-.2337,-.6141;1.9265,.623,-2.4411;-4.6239,.3188,.6557;-1.6613,2.0072,1.4158;-2.1622,-1.0175,-.8863;-2.8774,-.7481,-.247;3.3086,-.2359,-1.9006;3.152,-1.1795,-1.9896;-1.9782,-1.9457,-.72;3.2185,-.0689,-.9531;-3.8497,-.18,.9211;-3.279,.434,1.4349;1.0616,1.0951,-2.5007;1.2696,2.0319,-2.5232;-2.0201,1.4329,2.0961;-1.2915,.8287,2.2898; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212302/Gau-8664.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212302/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF95/ #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 6Agua-BF3 CONF95 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 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 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 1 1 1 1 5 5 6 7 8 8 9 10 11 11 12 13 13 17 18 19 21 2 3 4 5 6 7 19 11 13 19 17 21 12 15 17 14 16 18 21 20 22 1.3919 1.3798 1.3864 1.534 1.0194 1.0386 1.5334 1.4615 1.7146 0.9872 0.9584 0.96 0.9964 0.9608 1.6226 0.9606 0.9663 0.9832 1.7378 0.9598 0.9661 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 6 13 7 7 12 8 8 14 9 9 12 6 6 8 10 10 18 1 1 1 1 1 1 5 5 5 8 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 19 12 15 15 14 16 16 12 18 18 8 20 20 18 22 22 111.4788 111.1031 106.6366 111.4134 108.9305 107.038 114.8327 113.3571 109.5337 164.7544 109.0593 109.1587 106.7151 109.3594 98.4715 104.207 117.8326 106.7727 104.3044 103.4927 113.6611 106.1551 110.1816 103.5529 105.258 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A26 A27 A28 A29 A30 A31 A32 A33 5 5 11 17 5 5 11 17 6 7 12 18 6 7 12 18 19 11 17 21 19 11 17 21 2 10 4 3 2 10 4 3 -1 -1 -1 -1 -2 -2 -2 -2 177.283 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.2753 171.3643 169.3184 176.9717 182.1892 176.3755 174.5144 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 19 19 13 13 7 7 15 15 8 9 9 12 12 1 1 1 1 1 1 5 5 5 5 5 5 5 5 8 8 8 8 11 11 11 11 13 17 17 17 17 5 5 5 5 5 5 11 11 11 11 19 19 19 19 13 13 19 19 17 17 17 17 14 21 21 21 21 6 7 6 7 6 7 12 15 12 15 8 20 8 20 14 16 6 20 9 18 9 18 16 10 22 10 22 40.6423 167.595 -79.788 47.1647 159.6285 -73.4188 93.0705 -22.556 -136.6761 107.6974 11.6248 -102.5762 -115.9894 129.8096 90.3539 -18.0272 -17.8018 102.1447 112.462 -4.1327 -131.8247 111.5806 -104.4791 -69.4273 -178.3856 53.7731 -55.1852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 302 A 292 A 456 302 668.5748222620 22 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= 292 RedAO= T EigKep= 2.31D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Berny optimization. local minimum Step number 44 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00019 0.00037 0.00138 0.00202 0.00239 0.00328 0.00827 0.01302 0.01403 0.01617 0.01875 0.02221 0.02528 0.02782 0.02892 0.03446 0.03583 0.04158 0.04318 0.04626 0.05370 0.06504 0.07236 0.07396 0.08223 0.08583 0.08613 0.09793 0.10805 0.11503 0.11959 0.12466 0.12668 0.13481 0.14243 0.15519 0.16512 0.18937 0.21594 0.22005 0.25099 0.26782 0.32848 0.40588 0.42661 0.45045 0.45445 0.47084 0.49633 0.50346 0.51625 0.54373 0.54932 0.55349 0.55491 0.55591 0.55908 0.57370 1.41113 2.50123 -8.35686728e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.64663 2.62010 2.64254 2.89003 1.90857 1.93288 2.99425 2.87734 3.27601 1.86711 1.81513 1.81686 1.87244 1.81922 3.16772 1.82010 1.83669 1.85877 3.30654 1.81745 1.83875 1.93791 1.95260 1.85664 1.94822 1.90589 1.85797 1.97456 1.97985 1.93155 2.85778 1.94417 1.98773 1.86370 1.99502 1.73653 1.82967 2.22116 1.87900 1.92187 1.83967 2.10318 1.86950 2.18910 1.84799 1.87646 3.04066 3.09502 2.98664 2.90884 3.05697 3.14762 3.11860 3.15308 0.92963 -3.13479 -1.16300 1.05577 3.01450 -1.04991 1.51879 -0.58066 -2.50734 1.67640 -0.05219 -2.14733 -2.26222 1.92583 1.62868 -0.31076 -0.10579 2.15398 2.05568 -0.24541 -2.09194 1.89016 -1.88270 -0.76667 -2.89637 1.71724 -0.41246 0.00001 -0.00004 0.00002 0.00002 -0.00000 0.00001 0.00001 -0.00001 -0.00003 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00003 0.00000 -0.00001 -0.00003 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00004 0.00005 0.00007 0.00004 -0.00007 -0.00024 0.00026 -0.00004 0.00003 -0.00000 0.00001 -0.00003 0.00001 0.00020 0.00001 0.00002 0.00000 -0.00011 0.00001 0.00002 0.00000 0.00003 -0.00000 0.00002 0.00002 -0.00007 -0.00004 -0.00002 0.00008 0.00017 0.00021 -0.00024 -0.00004 -0.00048 -0.00013 -0.00005 -0.00017 0.00006 -0.00002 0.00001 0.00006 -0.00004 0.00044 0.00002 0.00018 -0.00024 0.00002 0.00004 -0.00019 0.00002 -0.00006 0.00001 0.00015 0.00059 0.00064 0.00058 0.00064 0.00058 0.00064 -0.00010 -0.00006 -0.00010 -0.00006 -0.00010 -0.00002 -0.00012 -0.00004 0.00093 0.00124 -0.00153 -0.00147 -0.00038 -0.00026 -0.00056 -0.00045 0.00039 0.00130 0.00071 0.00110 0.00052 0.00001 -0.00007 0.00001 0.00008 -0.00001 0.00001 0.00002 -0.00007 -0.00036 0.00004 0.00000 -0.00000 -0.00001 -0.00000 0.00010 -0.00000 -0.00000 -0.00001 0.00011 -0.00000 -0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00014 0.00007 0.00001 0.00007 0.00017 -0.00001 -0.00006 0.00004 0.00000 -0.00005 -0.00004 -0.00021 0.00004 0.00008 -0.00002 -0.00021 -0.00005 0.00005 -0.00002 0.00003 -0.00004 -0.00001 -0.00010 0.00001 -0.00005 -0.00007 -0.00020 -0.00024 -0.00022 -0.00026 -0.00023 -0.00027 0.00017 0.00001 0.00008 -0.00009 0.00034 0.00028 0.00054 0.00047 0.00093 0.00092 -0.00095 -0.00084 -0.00027 0.00018 -0.00002 0.00043 -0.00002 -0.00020 0.00001 -0.00057 -0.00036 -0.00001 -0.00011 0.00006 0.00015 0.00003 -0.00006 -0.00022 0.00019 -0.00040 0.00006 -0.00000 0.00001 -0.00004 0.00000 0.00030 0.00001 0.00002 -0.00001 -0.00000 0.00000 0.00002 0.00002 0.00002 -0.00001 0.00004 0.00002 -0.00009 -0.00005 -0.00016 0.00015 0.00018 0.00028 -0.00006 -0.00004 -0.00055 -0.00009 -0.00005 -0.00022 0.00002 -0.00022 0.00005 0.00014 -0.00005 0.00023 -0.00002 0.00023 -0.00026 0.00005 -0.00000 -0.00019 -0.00008 -0.00005 -0.00005 0.00008 0.00038 0.00040 0.00036 0.00038 0.00035 0.00037 0.00007 -0.00005 -0.00002 -0.00014 0.00024 0.00026 0.00042 0.00043 0.00186 0.00216 -0.00248 -0.00231 -0.00065 -0.00008 -0.00059 -0.00001 0.00037 0.00110 0.00072 0.00053 0.00016 2.64662 2.61998 2.64261 2.89018 1.90860 1.93282 2.99403 2.87752 3.27561 1.86718 1.81513 1.81687 1.87240 1.81923 3.16802 1.82012 1.83671 1.85877 3.30654 1.81745 1.83877 1.93793 1.95262 1.85662 1.94827 1.90591 1.85787 1.97451 1.97970 1.93169 2.85796 1.94445 1.98767 1.86366 1.99448 1.73644 1.82962 2.22094 1.87902 1.92165 1.83971 2.10333 1.86944 2.18933 1.84796 1.87669 3.04040 3.09507 2.98664 2.90865 3.05689 3.14757 3.11855 3.15316 0.93001 -3.13438 -1.16265 1.05614 3.01485 -1.04954 1.51886 -0.58071 -2.50736 1.67626 -0.05195 -2.14707 -2.26180 1.92626 1.63053 -0.30860 -0.10827 2.15168 2.05504 -0.24548 -2.09253 1.89014 -1.88233 -0.76557 -2.89565 1.71777 -0.41230 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000011 0.001179 0.000389 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.962114e-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 1 1 1 1 5 5 6 7 8 8 9 10 11 11 12 13 13 17 18 19 21 2 3 4 5 6 7 19 11 13 19 17 21 12 15 17 14 16 18 21 20 22 1.4005 1.3865 1.3984 1.5293 1.01 1.0228 1.5845 1.5226 1.7336 0.988 0.9605 0.9614 0.9909 0.9627 1.6763 0.9632 0.9719 0.9836 1.7497 0.9618 0.973 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 6 13 7 7 12 8 8 14 9 9 12 6 6 8 10 10 18 1 1 1 1 1 1 5 5 5 8 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 19 12 15 15 14 16 16 12 18 18 8 20 20 18 22 22 111.034 111.8759 106.3775 111.625 109.1993 106.4536 113.1341 113.4373 110.6695 163.7385 111.3929 113.8887 106.7824 114.3064 99.4961 104.8325 127.263 107.659 110.1153 105.4053 120.5035 107.1142 125.4261 105.882 107.5134 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A26 A27 A28 A29 A30 A31 A32 5 5 11 17 5 5 11 6 7 12 18 6 7 12 19 11 17 21 19 11 17 2 10 4 3 2 10 4 -1 -1 -1 -1 -2 -2 -2 174.2169 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.3314 171.1219 166.6644 175.1513 180.3452 178.6826 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 19 19 13 13 7 7 15 15 8 9 9 12 1 1 1 1 1 1 5 5 5 5 5 5 5 5 8 8 8 8 11 11 11 11 13 17 17 17 5 5 5 5 5 5 11 11 11 11 19 19 19 19 13 13 19 19 17 17 17 17 14 21 21 21 6 7 6 7 6 7 12 15 12 15 8 20 8 20 14 16 6 20 9 18 9 18 16 10 22 10 53.2638 -179.6101 -66.6352 60.4909 172.7183 -60.1556 87.0202 -33.2692 -143.6598 96.0508 -2.9902 -123.0328 -129.6155 110.3418 93.3164 -17.805 -6.0612 123.4141 117.7819 -14.0607 -119.8593 108.2981 -107.8709 -43.9268 -165.9497 98.3905 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0211833844 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.8322,-.4082,.5927;2.0258,.3078,.5962;1.0197,-1.7009,.1481;.2324,-.3847,1.8424;-.1127,.3181,-.3731;.3271,.6583,-1.2275;-.9589,-.2337,-.6142;1.9265,.623,-2.4411;-4.6239,.3188,.6557;-1.6613,2.0072,1.4158;-2.1622,-1.0175,-.8863;-2.8774,-.7481,-.247;3.3086,-.2359,-1.9006;3.152,-1.1795,-1.9896;-1.9782,-1.9457,-.72;3.2185,-.0689,-.9531;-3.8497,-.18,.9211;-3.2791,.434,1.4349;1.0616,1.0951,-2.5007;1.2696,2.0319,-2.5232;-2.0201,1.4329,2.0961;-1.2915,.8287,2.2897; 0.000000 1.391886 0.000000 1.379815 2.290782 0.000000 1.386401 2.291076 2.285352 0.000000 1.533977 2.347979 2.372829 2.349780 0.000000 2.169234 2.516820 2.817435 3.243599 1.019361 0.000000 2.166811 3.266036 2.578509 2.734340 1.038607 1.681008 0.000000 3.385949 3.055183 3.595394 4.715266 2.920258 2.008065 3.521031 0.000000 5.504633 6.649964 6.015538 5.048371 4.626983 5.307864 3.917835 7.251913 0.000000 3.567789 4.141830 4.748139 3.080453 2.907140 3.572095 3.104154 5.446438 3.493612 0.000000 3.394845 4.636108 3.414908 3.685116 2.499485 3.020127 1.461546 4.671855 3.197381 3.833964 0.000000 3.818637 5.086046 4.031327 3.764115 2.965876 3.634327 2.019900 5.456379 2.236804 3.440341 0.996391 0.000000 3.518319 2.859177 3.403275 4.847175 3.787507 3.184658 4.457197 1.714614 8.352591 6.381960 5.618613 6.423650 0.000000 3.555908 3.188468 3.064022 4.882615 3.938773 3.455222 4.436898 2.225916 8.349028 6.702185 5.429914 6.290986 0.960623 0.000000 3.462009 4.779405 3.130665 3.726858 2.953826 3.514641 1.995226 4.980673 3.744375 4.504211 0.960786 1.570535 5.680386 5.340170 0.000000 2.863352 1.991084 2.951378 4.102578 3.403344 2.994026 4.194371 2.088515 8.015012 5.808057 5.464036 6.174124 0.966340 1.520612 5.530091 0.000000 4.698986 5.904727 5.159682 4.189780 3.986043 4.771271 3.273632 6.731605 0.958371 3.133344 2.610753 1.622578 7.694583 7.648235 3.051894 7.313305 0.000000 4.280309 5.372268 4.969214 3.628556 3.648045 4.488081 3.166623 6.492859 1.558503 2.256671 2.956734 2.094684 7.414262 7.462506 3.463999 6.940688 0.983177 0.000000 3.446944 3.337693 3.851714 4.662574 2.551311 1.533394 3.067139 0.987228 6.549007 4.856360 4.178757 4.898205 2.679703 3.131315 4.653763 2.898639 6.120092 5.896350 0.000000 3.981701 3.643473 4.596962 5.096466 3.077458 2.110435 3.707288 1.556667 6.911809 4.909795 4.873952 5.487040 3.112538 3.760475 5.442505 3.267475 6.554650 6.237807 0.959837 0.000000 3.712853 4.459277 4.780740 2.905403 3.313322 4.141922 3.353989 6.067781 3.177361 0.959981 3.862550 3.313939 6.866823 7.089986 4.398573 6.244619 2.707308 1.737791 5.544480 5.702557 0.000000 2.986646 3.760900 4.040687 1.998663 2.956559 3.875535 3.109987 5.725282 3.746277 1.513116 3.775411 3.381823 6.312941 6.487704 4.150637 5.626854 3.071653 2.199279 5.343789 5.583136 0.966071 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.5516,-.9021,.3429;-1.6116,-1.4013,-.4084;-.9474,-.5841,1.626;.5169,-1.7855,.3471;-.0764,.3747,-.3621;-.823,.9681,-.722;.5738,.945,.2129;-2.784,1.3999,-.7441;4.4486,1.3301,-.2196;2.1297,-.5917,-1.9902;1.5279,1.6918,1.0302;2.453,1.4124,.7874;-3.8381,.3256,.0772;-3.762,.4667,1.0243;1.4023,1.4586,1.9538;-3.3543,-.4962,-.0797;3.842,.7621,.2577;3.558,.0599,-.3691;-2.0096,1.819,-1.1906;-2.1793,1.7574,-2.1333;2.7228,-1.0624,-1.4;2.1243,-1.5467,-.8165; 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0.000000 1.400537 0.000000 1.386495 2.297348 0.000000 1.398374 2.318706 2.303662 0.000000 1.529339 2.346968 2.378207 2.346442 0.000000 2.138366 2.561732 2.699423 3.244208 1.009970 0.000000 2.151609 3.262216 2.665877 2.620299 1.022834 1.671975 0.000000 3.332708 3.081876 3.366747 4.707225 2.966564 2.078115 3.635513 0.000000 5.624251 6.691962 6.305659 4.944595 4.881788 5.638755 4.171134 7.705581 0.000000 4.155504 4.559713 5.375640 3.212959 4.050055 4.907245 4.156603 6.725739 3.774390 0.000000 3.443373 4.701333 3.635624 3.539195 2.544780 3.071447 1.522621 4.900072 3.357999 4.677345 0.000000 3.855801 5.098611 4.248371 3.607681 3.034891 3.718986 2.097807 5.682012 2.383759 4.122680 0.990855 0.000000 3.428152 2.791618 3.213051 4.758914 3.813661 3.246340 4.587174 1.733590 8.680211 7.200034 5.909160 6.652379 0.000000 3.608638 3.225358 3.013486 4.899593 4.151788 3.671734 4.788409 2.303817 8.901603 7.628130 5.971350 6.762768 0.963158 0.000000 3.632987 4.982577 3.489083 3.693715 3.067963 3.583869 2.105314 5.208564 3.844548 5.255491 0.962692 1.568252 6.046021 5.954186 0.000000 2.723104 1.889757 2.739695 3.968698 3.358868 3.008186 4.216695 2.122723 8.162042 6.401872 5.614225 6.257027 0.971935 1.533499 5.780404 0.000000 4.757003 5.886387 5.389178 4.056817 4.136041 4.958443 3.415376 7.014292 0.960525 3.391733 2.659507 1.676285 7.887370 8.064203 3.089643 7.351334 0.000000 4.389768 5.393259 5.203978 3.523884 3.934939 4.835741 3.423917 6.889933 1.569498 2.436445 3.091407 2.216199 7.638745 7.873483 3.569027 7.009774 0.983621 0.000000 3.404091 3.400190 3.608096 4.685174 2.589390 1.584489 3.128985 0.988033 7.041814 6.376167 4.309998 5.075873 2.696327 3.217544 4.740480 2.927448 6.422394 6.368458 0.000000 4.120584 3.922492 4.493349 5.341492 3.210586 2.232171 3.785887 1.568580 7.427635 6.656456 4.952800 5.643798 3.191846 3.860244 5.490824 3.451490 6.894099 6.812382 0.961751 0.000000 3.853593 4.523700 4.923538 2.758687 3.824350 4.772746 3.755003 6.666512 3.251705 0.961443 4.081339 3.477649 7.124542 7.441808 4.547224 6.345038 2.716296 1.749746 6.321940 6.725250 0.000000 2.957664 3.654795 4.019235 1.797787 3.181252 4.155257 3.231537 5.948469 3.802181 1.543750 3.788858 3.391955 6.272634 6.548568 4.171392 5.473434 3.080539 2.243453 5.705423 6.186659 0.973024 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.5514,-.748,.334;-1.4789,-1.4428,-.4524;-1.1044,-.3864,1.5529;.635,-1.4694,.5002;-.1846,.515,-.4464;-.9899,1.057,-.7253;.4993,1.1053,.0332;-3.0634,1.1902,-.6858;4.6383,1.2705,-.4561;2.8671,-1.7842,-1.7893;1.5681,1.9368,.7294;2.4788,1.6314,.4865;-3.9117,-.1533,.0075;-4.044,-.0902,.9594;1.5146,1.9148,1.6904;-3.2372,-.844,-.1047;3.9074,.8819,.031;3.7161,.0036,-.3683;-2.3603,1.7886,-1.0375;-2.6017,2.0076,-1.9424;3.0241,-1.5205,-.8781;2.1714,-1.6225,-.4207; 1.3090796 0.4809452 0.4148885 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= 301 301 301 301 301 MxSgAt= 22 MxSgA2= 22. 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= 292 RedAO= T EigKep= 2.39D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 301 301 301 301 301 MxSgAt= 22 MxSgA2= 22. 1 2.93808923e-01 1.32245922e+00 -7.34674671e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 -0.001135971 0.002383411 0.000634731 0.006369655 0.003950431 -0.003362643 0.000659249 -0.006155956 -0.004554708 -0.006748097 0.001621518 0.005603932 -0.001744007 0.001492889 -0.001944682 -0.000795684 -0.001443605 0.003268551 0.003200382 0.001617879 0.001294897 0.002128471 0.000001184 -0.000743665 -0.003620400 0.001335625 0.000112738 0.001851459 0.002675448 -0.002126760 -0.000891432 0.000146354 -0.000804529 -0.000245364 -0.001011092 -0.000463501 -0.000793503 0.001620368 -0.002744545 0.000927685 -0.003868705 -0.000513159 -0.000008192 -0.003258350 -0.000319455 -0.000470889 0.000457628 0.005463810 0.000242963 -0.001958290 -0.000606546 0.000342065 0.001970912 0.001852112 -0.001333613 -0.000467515 -0.000548113 0.000559975 0.002939245 -0.001461746 -0.003660013 -0.000693690 0.000820849 0.005165262 -0.003355688 0.001142433 0.006748097 0.002567604 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.547467916623 -783.547470093991 -0.000002177368 -783.547470105199 -0.000000011209 -783.547470116671 -0.000000011471 -783.547470117689 -0.000000001018 -783.547470117703 -0.000000000014 -783.547470118 6 7.811796154587e+02 -3.180856808530e+03 9.555293478471e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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) PT31012.900S Fri Sep 30 03:04:11 2022 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 B F F F O H H H H H O H O H H H O H O H O H 0.937580 -0.368876 -0.382340 -0.386172 -0.982373 0.559959 0.555478 0.416717 0.283952 0.248718 -0.690041 0.447003 -0.549556 0.263743 0.276128 0.291265 -0.698343 0.418697 -0.685615 0.278471 -0.508585 0.274190 -0.00000 -24.65461 -24.65292 -24.64172 -19.17707 -19.15195 -19.14967 -19.14617 -19.14294 -19.14031 -6.87222 -1.20977 -1.16971 -1.16056 -1.07742 -1.04607 -1.04165 -1.03388 -1.02948 -1.02126 -0.60346 -0.59794 -0.56822 -0.56712 -0.56205 -0.55469 -0.55253 -0.53015 -0.50895 -0.50438 -0.45566 -0.44418 -0.43533 -0.42089 -0.41931 -0.41230 -0.40840 -0.39676 -0.39253 -0.38550 -0.37482 -0.36700 -0.35377 -0.34649 -0.34325 -0.33926 -0.33197 -0.01542 0.00065 0.01788 0.02755 0.04064 0.06411 0.06673 0.09199 0.10542 0.11299 0.11935 0.12309 0.12992 0.13854 0.14360 0.14639 0.15411 0.16502 0.17101 0.17448 0.17671 0.18224 0.19209 0.19840 0.20744 0.21463 0.22213 0.22731 0.23226 0.23865 0.24977 0.25810 0.26145 0.26371 0.27705 0.28122 0.28527 0.29188 0.29693 0.30818 0.31120 0.32243 0.32931 0.34037 0.35040 0.35866 0.36487 0.37409 0.38038 0.38881 0.39379 0.43588 0.45915 0.46808 0.48062 0.48511 0.49307 0.50018 0.50229 0.52453 0.54203 0.55265 0.56130 0.57804 0.58602 0.59568 0.60496 0.62508 0.64160 0.66268 0.67018 0.76141 0.90868 0.92518 0.93071 0.94428 0.95146 0.96076 0.97470 0.97710 0.98625 0.99993 1.02525 1.02675 1.03492 1.05112 1.05928 1.06624 1.07259 1.09424 1.10350 1.17447 1.22141 1.23030 1.23593 1.24675 1.26957 1.28173 1.29153 1.30848 1.31575 1.33207 1.34236 1.35780 1.36407 1.37286 1.37739 1.38875 1.40338 1.40878 1.41467 1.43643 1.44680 1.45566 1.46061 1.47003 1.48703 1.50580 1.51484 1.56344 1.57395 1.58099 1.60020 1.60407 1.63523 1.66477 1.67302 1.71164 1.73655 1.76908 1.78116 1.80152 1.86308 1.95872 1.97529 1.98380 2.00155 2.00744 2.01191 2.02488 2.03545 2.09592 2.18289 2.24606 2.25753 2.27820 2.30222 2.31214 2.31644 2.35883 2.37733 2.40082 2.44286 2.47239 2.50978 2.54979 2.56992 2.65758 2.67266 2.67771 2.69808 2.72318 2.80747 2.85099 3.07881 3.08999 3.09975 3.10082 3.11272 3.13986 3.14489 3.16515 3.18647 3.20986 3.23348 3.25600 3.28063 3.28240 3.29578 3.29981 3.30644 3.42797 3.62359 3.65844 3.69039 3.70311 3.71621 3.76544 3.77256 3.79514 3.80691 3.82043 3.83066 3.83164 3.85906 3.86540 3.87423 3.88715 3.89851 3.90549 3.92399 3.96792 3.97761 4.08257 4.24778 4.27136 4.38569 4.63937 4.66305 4.93857 4.96054 4.97391 4.97976 4.99319 5.07531 5.31915 5.35096 5.36845 5.37257 5.38038 5.50513 5.60012 5.62768 5.63320 5.64981 5.66470 5.76508 6.31320 6.31796 6.37728 6.39131 6.41611 6.44831 6.50566 6.59121 6.69068 14.54478 49.85323 49.85630 49.87524 49.88659 49.90927 49.93983 66.82655 66.83304 66.85016 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 B F F F O H H H H H O H O H H H O H O H O H 0.868887 -0.367285 -0.347622 -0.369522 -0.856513 0.517361 0.556051 0.412227 0.289772 0.271478 -0.690850 0.443497 -0.558915 0.262572 0.271318 0.290880 -0.705664 0.415968 -0.688982 0.285290 -0.605008 0.305061 -0.00000 4.20208329e-01 9.36667620e-01 -9.50582584e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0681 2.3808 -2.4161 3.5562 -52.2126 -64.0717 -52.0139 1.3120 -6.1661 1.1480 3.8868 -7.9723 4.0855 1.3120 -6.1661 1.1480 36.7451 -10.2091 -12.9396 1.5393 31.2350 -16.7930 -0.2973 10.0907 -7.7336 16.9660 -1974.6945 -677.9671 -219.2337 108.0454 -203.7953 12.2027 -0.4054 10.8810 11.1896 -439.1920 -304.8607 -102.3064 -33.3757 1.8012 -35.4669 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.5474701 8.058E-9 1.982E-5 2.1172736,3.3574845,-5.4747581,-4.0766932,-2.5602639,1.7354899 C01 [X(B1F3H12O6)] -0.8224096 0.8433243 -0.7549669 0.000021742 -0.000072052 -0.000020393 0.000005903 0.000009873 0.000006595 -0.000011921 0.000039432 0.000013292 -0.000006395 -0.000000496 0.000013848 -0.000016733 0.000028348 -0.000046442 0.000004296 -0.000001896 0.000012910 -0.000012878 -0.000011983 0.000016502 0.000036612 -0.000071107 0.000007539 0.000001986 0.000004121 0.000004434 0.000006771 -0.000001085 0.000006344 0.000032418 0.000010026 0.000015635 0.000004989 -0.000009553 -0.000013327 -0.000007275 0.000041561 -0.000008203 -0.000013560 -0.000003937 -0.000009495 -0.000018254 0.000000518 -0.000004827 0.000003652 -0.000004439 0.000005245 -0.000006505 0.000000555 0.000004851 -0.000007793 -0.000007085 -0.000005426 -0.000018554 0.000044171 0.000003336 0.000006778 0.000001144 0.000000689 -0.000009324 0.000005440 -0.000004241 0.000004043 -0.000001556 0.000001133 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.7971,-.2793,.4126;1.9143,.5584,.5193;1.1646,-1.5475,-.0105;.0647,-.3253,1.6029;-.1188,.3547,-.6353;.3501,.5446,-1.5094;-.9805,-.1727,-.795;2.1446,.432,-2.5514;-4.7676,.4078,.8541;-1.8553,2.0463,2.6091;-2.2878,-.9333,-.9703;-2.972,-.6306,-.3207;3.5244,-.1192,-1.6582;3.6418,-1.0752,-1.6601;-2.2024,-1.8859,-.8604;3.2276,.0932,-.7574;-3.9262,-.0495,.929;-3.3736,.4463,1.5742;1.2382,.7292,-2.8086;1.3297,1.5944,-3.2185;-2.0874,1.1149,2.5541;-1.2664,.6495,2.3171; Gaussian 16 GINC-CIBELES2-330 LAMSABHI Optimization 6Agua-BF3 CONF95 gas EM64L-G16RevC.01 60 C1[X(BF3H12O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.7971,-.2793,.4126;1.9143,.5584,.5193;1.1646,-1.5475,-.0105;.0647,-.3253,1.6029;-.1188,.3547,-.6353;.3501,.5446,-1.5094;-.9805,-.1727,-.795;2.1446,.432,-2.5514;-4.7676,.4078,.8541;-1.8553,2.0463,2.6091;-2.2878,-.9333,-.9703;-2.972,-.6306,-.3207;3.5244,-.1192,-1.6582;3.6418,-1.0752,-1.6601;-2.2024,-1.8859,-.8604;3.2276,.0932,-.7574;-3.9262,-.0495,.929;-3.3736,.4463,1.5742;1.2382,.7292,-2.8086;1.3297,1.5944,-3.2185;-2.0874,1.1149,2.5541;-1.2664,.6495,2.3171; Optimization 6Agua-BF3 CONF95 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 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 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF95/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 5 5 6 7 8 8 9 10 11 11 12 13 13 17 18 19 21 2 3 4 5 6 7 19 11 13 19 17 21 12 15 17 14 16 18 21 20 22 1.4005 1.3865 1.3984 1.5293 1.01 1.0228 1.5845 1.5226 1.7336 0.988 0.9605 0.9614 0.9909 0.9627 1.6763 0.9632 0.9719 0.9836 1.7497 0.9618 0.973 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 6 13 7 7 12 8 8 14 9 9 12 6 6 8 10 10 18 1 1 1 1 1 1 5 5 5 8 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 19 12 15 15 14 16 16 12 18 18 8 20 20 18 22 22 111.034 111.8759 106.3775 111.625 109.1993 106.4536 113.1341 113.4373 110.6695 163.7385 111.3929 113.8887 106.7824 114.3064 99.4961 104.8325 127.263 107.659 110.1153 105.4053 120.5035 107.1142 125.4261 105.882 107.5134 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A26 A27 A28 A29 A30 A31 A32 A33 5 5 11 17 5 5 11 17 6 7 12 18 6 7 12 18 19 11 17 21 19 11 17 21 2 10 4 3 2 10 4 3 -1 -1 -1 -1 -2 -2 -2 -2 174.2169 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.3314 171.1219 166.6644 175.1513 180.3452 178.6826 180.658 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 19 19 13 13 7 7 15 15 8 9 9 12 12 1 1 1 1 1 1 5 5 5 5 5 5 5 5 8 8 8 8 11 11 11 11 13 17 17 17 17 5 5 5 5 5 5 11 11 11 11 19 19 19 19 13 13 19 19 17 17 17 17 14 21 21 21 21 6 7 6 7 6 7 12 15 12 15 8 20 8 20 14 16 6 20 9 18 9 18 16 10 22 10 22 53.2638 -179.6101 -66.6352 60.4909 172.7183 -60.1556 87.0202 -33.2692 -143.6598 96.0508 -2.9902 -123.0328 -129.6155 110.3418 93.3164 -17.805 -6.0612 123.4141 117.7819 -14.0607 -119.8593 108.2981 -107.8709 -43.9268 -165.9497 98.3905 -23.6324 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00017 0.00026 0.00069 0.00120 0.00174 0.00190 0.00427 0.00600 0.00696 0.00809 0.01078 0.01283 0.01542 0.01584 0.01681 0.01726 0.01900 0.02037 0.02232 0.02461 0.02510 0.02670 0.02851 0.03208 0.03335 0.03762 0.03883 0.04697 0.05160 0.06156 0.06874 0.07220 0.07899 0.08747 0.09371 0.10206 0.10954 0.12124 0.13300 0.13830 0.18861 0.20935 0.29658 0.30658 0.34760 0.36935 0.38406 0.40609 0.43911 0.45197 0.46814 0.48951 0.49580 0.53725 0.53814 0.54118 0.54279 0.54557 0.94822 1.67062 Angle between quadratic step and forces= 80.38 degrees. 1 2 3 0.00166474 0.00000944 0.00000000 0.00000379 0.00000077 0.00000077 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.64663 2.62010 2.64254 2.89003 1.90857 1.93288 2.99425 2.87734 3.27601 1.86711 1.81513 1.81686 1.87244 1.81922 3.16772 1.82010 1.83669 1.85877 3.30654 1.81745 1.83875 1.93791 1.95260 1.85664 1.94822 1.90589 1.85797 1.97456 1.97985 1.93155 2.85778 1.94417 1.98773 1.86370 1.99502 1.73653 1.82967 2.22116 1.87900 1.92187 1.83967 2.10318 1.86950 2.18910 1.84799 1.87646 3.04066 3.09502 2.98664 2.90884 3.05697 3.14762 3.11860 3.15308 0.92963 -3.13479 -1.16300 1.05577 3.01450 -1.04991 1.51879 -0.58066 -2.50734 1.67640 -0.05219 -2.14733 -2.26222 1.92583 1.62868 -0.31076 -0.10579 2.15398 2.05568 -0.24541 -2.09194 1.89016 -1.88270 -0.76667 -2.89637 1.71724 -0.41246 0.00001 -0.00004 0.00002 0.00002 -0.00000 0.00001 0.00001 -0.00001 -0.00003 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00003 0.00000 -0.00001 -0.00003 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00013 0.00006 0.00012 -0.00000 -0.00001 -0.00003 -0.00027 -0.00151 0.00018 0.00001 -0.00002 -0.00004 -0.00002 0.00048 0.00002 0.00002 -0.00006 0.00048 0.00000 -0.00000 -0.00001 -0.00003 0.00000 0.00004 0.00002 -0.00002 -0.00015 -0.00030 0.00026 0.00056 0.00088 0.00127 0.00004 -0.00107 0.00011 -0.00007 -0.00097 -0.00023 -0.00111 -0.00022 -0.00000 -0.00020 0.00201 0.00011 0.00099 -0.00027 0.00007 0.00012 -0.00019 -0.00019 -0.00028 0.00016 0.00004 -0.00005 -0.00007 -0.00005 -0.00008 -0.00009 -0.00012 0.00079 -0.00087 0.00059 -0.00108 0.00225 0.00286 0.00267 0.00327 0.00866 0.00906 -0.01012 -0.01038 -0.00431 -0.00114 -0.00217 0.00100 0.00036 0.00752 0.00463 0.00448 0.00159 0.00005 -0.00013 0.00006 0.00012 -0.00000 -0.00001 -0.00003 -0.00027 -0.00151 0.00018 0.00001 -0.00002 -0.00004 -0.00002 0.00048 0.00002 0.00002 -0.00006 0.00048 0.00000 -0.00000 -0.00001 -0.00003 0.00000 0.00004 0.00002 -0.00002 -0.00015 -0.00030 0.00026 0.00056 0.00088 0.00127 0.00004 -0.00107 0.00011 -0.00007 -0.00097 -0.00023 -0.00111 -0.00022 -0.00000 -0.00020 0.00201 0.00011 0.00098 -0.00027 0.00007 0.00012 -0.00019 -0.00019 -0.00028 0.00016 0.00004 -0.00005 -0.00007 -0.00005 -0.00008 -0.00009 -0.00012 0.00079 -0.00087 0.00059 -0.00108 0.00225 0.00286 0.00267 0.00327 0.00866 0.00906 -0.01012 -0.01038 -0.00431 -0.00114 -0.00217 0.00100 0.00036 0.00752 0.00463 0.00448 0.00159 2.64668 2.61996 2.64260 2.89015 1.90856 1.93287 2.99422 2.87707 3.27450 1.86729 1.81514 1.81685 1.87240 1.81920 3.16820 1.82013 1.83671 1.85871 3.30702 1.81745 1.83875 1.93790 1.95257 1.85664 1.94827 1.90591 1.85794 1.97441 1.97956 1.93180 2.85834 1.94505 1.98901 1.86374 1.99396 1.73664 1.82960 2.22019 1.87877 1.92077 1.83945 2.10318 1.86929 2.19110 1.84810 1.87745 3.04038 3.09508 2.98676 2.90865 3.05678 3.14734 3.11876 3.15311 0.92958 -3.13486 -1.16305 1.05569 3.01441 -1.05004 1.51958 -0.58152 -2.50675 1.67533 -0.04994 -2.14447 -2.25955 1.92910 1.63734 -0.30169 -0.11591 2.14360 2.05137 -0.24655 -2.09411 1.89116 -1.88234 -0.75915 -2.89174 1.72172 -0.41087 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000011 0.007317 0.001667 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.001212e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 660.6205831919 22 22 22 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) -0.0202080852 0.000000 1.400537 0.000000 1.386495 2.297348 0.000000 1.398374 2.318706 2.303662 0.000000 1.529339 2.346968 2.378207 2.346442 0.000000 2.138366 2.561732 2.699423 3.244208 1.009970 0.000000 2.151609 3.262216 2.665877 2.620299 1.022834 1.671975 0.000000 3.332708 3.081876 3.366747 4.707225 2.966564 2.078115 3.635513 0.000000 5.624251 6.691962 6.305659 4.944595 4.881788 5.638755 4.171134 7.705581 0.000000 4.155504 4.559713 5.375640 3.212959 4.050055 4.907245 4.156603 6.725739 3.774390 0.000000 3.443373 4.701333 3.635624 3.539195 2.544780 3.071447 1.522621 4.900072 3.357999 4.677345 0.000000 3.855801 5.098611 4.248371 3.607681 3.034891 3.718986 2.097807 5.682012 2.383759 4.122680 0.990855 0.000000 3.428152 2.791618 3.213051 4.758914 3.813661 3.246340 4.587174 1.733590 8.680211 7.200034 5.909160 6.652379 0.000000 3.608638 3.225358 3.013486 4.899593 4.151788 3.671734 4.788409 2.303817 8.901603 7.628130 5.971350 6.762768 0.963158 0.000000 3.632987 4.982577 3.489083 3.693715 3.067963 3.583869 2.105314 5.208564 3.844548 5.255491 0.962692 1.568252 6.046021 5.954186 0.000000 2.723104 1.889757 2.739695 3.968698 3.358868 3.008186 4.216695 2.122723 8.162042 6.401872 5.614225 6.257027 0.971935 1.533499 5.780404 0.000000 4.757003 5.886387 5.389178 4.056817 4.136041 4.958443 3.415376 7.014292 0.960525 3.391733 2.659507 1.676285 7.887370 8.064203 3.089643 7.351334 0.000000 4.389768 5.393259 5.203978 3.523884 3.934939 4.835741 3.423917 6.889933 1.569498 2.436445 3.091407 2.216199 7.638745 7.873483 3.569027 7.009774 0.983621 0.000000 3.404091 3.400190 3.608096 4.685174 2.589390 1.584489 3.128985 0.988033 7.041814 6.376167 4.309998 5.075873 2.696327 3.217544 4.740480 2.927448 6.422394 6.368458 0.000000 4.120584 3.922492 4.493349 5.341492 3.210586 2.232171 3.785887 1.568580 7.427635 6.656456 4.952800 5.643798 3.191846 3.860244 5.490824 3.451490 6.894099 6.812382 0.961751 0.000000 3.853593 4.523700 4.923538 2.758687 3.824350 4.772746 3.755003 6.666512 3.251705 0.961443 4.081339 3.477649 7.124542 7.441808 4.547224 6.345038 2.716296 1.749746 6.321940 6.725250 0.000000 2.957664 3.654795 4.019235 1.797787 3.181252 4.155257 3.231537 5.948469 3.802181 1.543750 3.788858 3.391955 6.272634 6.548568 4.171392 5.473434 3.080539 2.243453 5.705423 6.186659 0.973024 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.5514,-.748,.334;-1.4789,-1.4428,-.4524;-1.1044,-.3864,1.5529;.635,-1.4694,.5002;-.1846,.515,-.4464;-.9899,1.057,-.7253;.4993,1.1053,.0332;-3.0634,1.1902,-.6858;4.6383,1.2705,-.4561;2.8671,-1.7842,-1.7893;1.5681,1.9368,.7294;2.4788,1.6314,.4865;-3.9117,-.1533,.0075;-4.044,-.0902,.9594;1.5146,1.9148,1.6904;-3.2372,-.844,-.1047;3.9074,.8819,.031;3.7161,.0036,-.3683;-2.3603,1.7886,-1.0375;-2.6017,2.0076,-1.9424;3.0241,-1.5205,-.8781;2.1714,-1.6225,-.4207; 1.3090796 0.4809452 0.4148885 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= 292 RedAO= T EigKep= 2.39D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 301 301 301 301 301 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.547470117703 -783.547470118 1 7.811796150093e+02 -3.180856781046e+03 9.555293208126e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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. 6851 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=928920978. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.64D-14 1.45D-09 XBig12= 3.12D+01 9.12D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.64D-14 1.45D-09 XBig12= 2.19D+00 1.58D-01. 66 vectors produced by pass 2 Test12= 1.64D-14 1.45D-09 XBig12= 3.51D-02 2.54D-02. 66 vectors produced by pass 3 Test12= 1.64D-14 1.45D-09 XBig12= 9.17D-05 1.13D-03. 66 vectors produced by pass 4 Test12= 1.64D-14 1.45D-09 XBig12= 1.62D-07 4.86D-05. 46 vectors produced by pass 5 Test12= 1.64D-14 1.45D-09 XBig12= 1.45D-10 1.15D-06. 6 vectors produced by pass 6 Test12= 1.64D-14 1.45D-09 XBig12= 1.14D-13 3.83D-08. 1 vectors produced by pass 7 Test12= 1.64D-14 1.45D-09 XBig12= 1.17D-16 2.14D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 383 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 66.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 75.386 0.623 63.866 -0.338 0.543 59.959 80.608 0.628 73.813 -0.996 1.055 76.566 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT5842.500S Fri Sep 30 03:18:00 2022 -24.65461 -24.65292 -24.64172 -19.17707 -19.15195 -19.14967 -19.14617 -19.14294 -19.14031 -6.87222 -1.20977 -1.16971 -1.16056 -1.07742 -1.04607 -1.04164 -1.03388 -1.02948 -1.02126 -0.60346 -0.59794 -0.56822 -0.56712 -0.56205 -0.55469 -0.55253 -0.53015 -0.50895 -0.50438 -0.45566 -0.44418 -0.43533 -0.42089 -0.41931 -0.41230 -0.40840 -0.39676 -0.39253 -0.38550 -0.37482 -0.36700 -0.35377 -0.34649 -0.34325 -0.33926 -0.33197 -0.01542 0.00065 0.01788 0.02755 0.04064 0.06411 0.06673 0.09199 0.10542 0.11299 0.11935 0.12309 0.12992 0.13854 0.14360 0.14639 0.15411 0.16502 0.17101 0.17448 0.17671 0.18224 0.19209 0.19840 0.20744 0.21463 0.22213 0.22731 0.23226 0.23865 0.24977 0.25810 0.26145 0.26371 0.27705 0.28122 0.28527 0.29188 0.29693 0.30818 0.31120 0.32243 0.32931 0.34037 0.35040 0.35866 0.36487 0.37409 0.38038 0.38881 0.39379 0.43588 0.45915 0.46808 0.48062 0.48511 0.49307 0.50018 0.50229 0.52453 0.54203 0.55265 0.56130 0.57804 0.58602 0.59568 0.60496 0.62508 0.64160 0.66268 0.67018 0.76141 0.90868 0.92518 0.93071 0.94428 0.95146 0.96076 0.97470 0.97710 0.98625 0.99993 1.02525 1.02675 1.03492 1.05112 1.05928 1.06624 1.07259 1.09424 1.10350 1.17447 1.22141 1.23030 1.23593 1.24675 1.26957 1.28173 1.29153 1.30848 1.31575 1.33207 1.34236 1.35780 1.36407 1.37286 1.37739 1.38875 1.40338 1.40878 1.41467 1.43643 1.44680 1.45566 1.46061 1.47003 1.48703 1.50580 1.51484 1.56344 1.57395 1.58099 1.60020 1.60407 1.63523 1.66477 1.67302 1.71164 1.73655 1.76908 1.78116 1.80152 1.86308 1.95872 1.97529 1.98380 2.00155 2.00744 2.01191 2.02488 2.03545 2.09592 2.18289 2.24606 2.25753 2.27820 2.30222 2.31214 2.31644 2.35883 2.37733 2.40082 2.44286 2.47239 2.50978 2.54979 2.56992 2.65758 2.67266 2.67771 2.69808 2.72318 2.80747 2.85099 3.07880 3.08999 3.09975 3.10082 3.11272 3.13986 3.14489 3.16515 3.18647 3.20986 3.23348 3.25600 3.28063 3.28240 3.29578 3.29981 3.30644 3.42797 3.62359 3.65844 3.69039 3.70311 3.71621 3.76544 3.77256 3.79514 3.80691 3.82043 3.83066 3.83164 3.85906 3.86540 3.87423 3.88715 3.89851 3.90549 3.92399 3.96792 3.97761 4.08257 4.24778 4.27136 4.38569 4.63937 4.66305 4.93857 4.96054 4.97391 4.97976 4.99319 5.07531 5.31915 5.35096 5.36845 5.37257 5.38038 5.50513 5.60012 5.62768 5.63319 5.64981 5.66470 5.76508 6.31320 6.31796 6.37728 6.39131 6.41611 6.44831 6.50566 6.59121 6.69068 14.54478 49.85323 49.85630 49.87524 49.88659 49.90927 49.93983 66.82655 66.83304 66.85016 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 B F F F O H H H H H O H O H H H O H O H O H 0.868888 -0.367285 -0.347622 -0.369522 -0.856513 0.517361 0.556051 0.412227 0.289772 0.271478 -0.690850 0.443497 -0.558916 0.262572 0.271317 0.290880 -0.705665 0.415969 -0.688982 0.285290 -0.605008 0.305061 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 0.868888 -0.367285 -0.347622 -0.369522 0.216899 0.023964 -0.005464 0.000076 0.008535 -0.028469 0.00000 4.20208570e-01 9.36667514e-01 -9.50582999e-01 7.53855541e+01 6.23116402e-01 6.38658195e+01 -3.38251089e-01 5.42880826e-01 5.99585931e+01 -1.9842 -0.0003 0.0001 0.0012 2.2411 3.9984 15.3830 20.9252 33.4909 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.3587 20.9178 33.4873 37.4045 55.4543 69.7792 78.1457 97.1992 148.6363 163.8400 180.0806 197.4013 222.3661 228.9550 239.2733 262.5666 271.3273 296.5729 305.2876 346.5018 350.5929 365.4543 378.1541 404.3967 483.4451 494.5790 510.7419 511.7106 529.3423 550.2043 623.1210 644.0900 735.4728 740.3600 874.1958 923.3722 929.2832 991.2201 1070.4331 1101.7212 1236.4717 1337.9873 1638.3197 1643.2188 1649.5340 1656.0507 1679.7365 1730.1521 2736.8438 2975.5588 3318.1352 3377.8778 3460.9198 3677.4036 3699.9680 3868.9480 3871.0709 3881.5126 3890.9966 3897.9877 6.9340 4.4561 5.4168 5.2198 6.3244 5.6493 5.9242 7.9855 1.7652 2.3582 4.9722 1.0965 2.0559 2.6372 3.4030 5.6610 4.7312 1.2550 4.9741 1.2352 1.6201 1.2621 1.8805 4.5440 2.8858 3.1519 6.7787 1.2345 1.1977 1.5390 1.1266 1.0638 11.8338 1.0671 1.0752 9.0512 1.0732 1.2242 2.9610 4.8130 1.2148 1.2199 1.0813 1.0824 1.0794 1.0745 1.0709 1.0616 1.0956 1.0653 1.0656 1.0642 1.0626 1.0567 1.0556 1.0665 1.0715 1.0671 1.0710 1.0680 0.0010 0.0011 0.0036 0.0043 0.0115 0.0162 0.0213 0.0445 0.0230 0.0373 0.0950 0.0252 0.0599 0.0814 0.1148 0.2299 0.2052 0.0650 0.2731 0.0874 0.1173 0.0993 0.1584 0.4378 0.3974 0.4542 1.0418 0.1905 0.1977 0.2745 0.2577 0.2600 3.7714 0.3446 0.4841 4.5468 0.5461 0.7087 1.9990 3.4420 1.0943 1.2868 1.7100 1.7220 1.7304 1.7362 1.7803 1.8723 4.8352 5.5575 6.9123 7.1539 7.4988 8.4192 8.5141 9.4057 9.4607 9.4722 9.5538 9.5611 0.1873 2.6973 2.2917 3.9294 4.3449 4.9090 0.4657 3.0003 33.8448 42.5246 17.3292 124.5230 13.1009 123.6829 30.4741 25.6771 18.5253 112.0567 30.5208 159.4252 24.8808 50.5068 50.8567 54.0373 25.7569 9.8523 19.0152 69.3614 25.2029 141.7433 233.0240 94.6992 6.4765 178.2699 99.4199 469.8056 157.5723 90.5777 285.7596 222.5970 353.8638 88.1632 54.6381 35.2654 100.9277 57.3416 32.2802 40.0767 2767.7913 1303.2286 1001.0514 804.9347 815.0674 524.5016 216.1228 67.5822 119.7161 74.9922 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16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.7971,-.2793,.4126;1.9143,.5584,.5193;1.1646,-1.5475,-.0105;.0647,-.3253,1.6029;-.1188,.3547,-.6353;.3501,.5446,-1.5094;-.9805,-.1727,-.795;2.1446,.432,-2.5514;-4.7676,.4078,.8541;-1.8553,2.0463,2.6091;-2.2878,-.9333,-.9703;-2.972,-.6306,-.3207;3.5244,-.1192,-1.6582;3.6418,-1.0752,-1.6601;-2.2024,-1.8859,-.8604;3.2276,.0932,-.7574;-3.9262,-.0495,.929;-3.3736,.4463,1.5742;1.2382,.7292,-2.8086;1.3297,1.5944,-3.2185;-2.0874,1.1149,2.5541;-1.2664,.6495,2.3171; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 6Agua-BF3 CONF95 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 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 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 660.6205831919 22 22 22 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) -0.0202080852 0.000000 1.400537 0.000000 1.386495 2.297348 0.000000 1.398374 2.318706 2.303662 0.000000 1.529339 2.346968 2.378207 2.346442 0.000000 2.138366 2.561732 2.699423 3.244208 1.009970 0.000000 2.151609 3.262216 2.665877 2.620299 1.022834 1.671975 0.000000 3.332708 3.081876 3.366747 4.707225 2.966564 2.078115 3.635513 0.000000 5.624251 6.691962 6.305659 4.944595 4.881788 5.638755 4.171134 7.705581 0.000000 4.155504 4.559713 5.375640 3.212959 4.050055 4.907245 4.156603 6.725739 3.774390 0.000000 3.443373 4.701333 3.635624 3.539195 2.544780 3.071447 1.522621 4.900072 3.357999 4.677345 0.000000 3.855801 5.098611 4.248371 3.607681 3.034891 3.718986 2.097807 5.682012 2.383759 4.122680 0.990855 0.000000 3.428152 2.791618 3.213051 4.758914 3.813661 3.246340 4.587174 1.733590 8.680211 7.200034 5.909160 6.652379 0.000000 3.608638 3.225358 3.013486 4.899593 4.151788 3.671734 4.788409 2.303817 8.901603 7.628130 5.971350 6.762768 0.963158 0.000000 3.632987 4.982577 3.489083 3.693715 3.067963 3.583869 2.105314 5.208564 3.844548 5.255491 0.962692 1.568252 6.046021 5.954186 0.000000 2.723104 1.889757 2.739695 3.968698 3.358868 3.008186 4.216695 2.122723 8.162042 6.401872 5.614225 6.257027 0.971935 1.533499 5.780404 0.000000 4.757003 5.886387 5.389178 4.056817 4.136041 4.958443 3.415376 7.014292 0.960525 3.391733 2.659507 1.676285 7.887370 8.064203 3.089643 7.351334 0.000000 4.389768 5.393259 5.203978 3.523884 3.934939 4.835741 3.423917 6.889933 1.569498 2.436445 3.091407 2.216199 7.638745 7.873483 3.569027 7.009774 0.983621 0.000000 3.404091 3.400190 3.608096 4.685174 2.589390 1.584489 3.128985 0.988033 7.041814 6.376167 4.309998 5.075873 2.696327 3.217544 4.740480 2.927448 6.422394 6.368458 0.000000 4.120584 3.922492 4.493349 5.341492 3.210586 2.232171 3.785887 1.568580 7.427635 6.656456 4.952800 5.643798 3.191846 3.860244 5.490824 3.451490 6.894099 6.812382 0.961751 0.000000 3.853593 4.523700 4.923538 2.758687 3.824350 4.772746 3.755003 6.666512 3.251705 0.961443 4.081339 3.477649 7.124542 7.441808 4.547224 6.345038 2.716296 1.749746 6.321940 6.725250 0.000000 2.957664 3.654795 4.019235 1.797787 3.181252 4.155257 3.231537 5.948469 3.802181 1.543750 3.788858 3.391955 6.272634 6.548568 4.171392 5.473434 3.080539 2.243453 5.705423 6.186659 0.973024 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.5514,-.748,.334;-1.4789,-1.4428,-.4524;-1.1044,-.3864,1.5529;.635,-1.4694,.5002;-.1846,.515,-.4464;-.9899,1.057,-.7253;.4993,1.1053,.0332;-3.0634,1.1902,-.6858;4.6383,1.2705,-.4561;2.8671,-1.7842,-1.7893;1.5681,1.9368,.7294;2.4788,1.6314,.4865;-3.9117,-.1533,.0075;-4.044,-.0902,.9594;1.5146,1.9148,1.6904;-3.2372,-.844,-.1047;3.9074,.8819,.031;3.7161,.0036,-.3683;-2.3603,1.7886,-1.0375;-2.6017,2.0076,-1.9424;3.0241,-1.5205,-.8781;2.1714,-1.6225,-.4207; 1.3090796 0.4809452 0.4148885 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= 292 RedAO= T EigKep= 2.39D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 301 301 301 301 301 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.547470117725 -783.547470118 1 7.811796145311e+02 -3.180856778395e+03 9.555293186395e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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. PT96.300S Fri Sep 30 03:18:17 2022 -24.65461 -24.65292 -24.64172 -19.17707 -19.15195 -19.14968 -19.14617 -19.14294 -19.14031 -6.87222 -1.20977 -1.16971 -1.16056 -1.07742 -1.04607 -1.04164 -1.03388 -1.02948 -1.02126 -0.60346 -0.59794 -0.56822 -0.56712 -0.56205 -0.55469 -0.55253 -0.53015 -0.50895 -0.50438 -0.45566 -0.44418 -0.43533 -0.42089 -0.41931 -0.41230 -0.40840 -0.39676 -0.39253 -0.38550 -0.37482 -0.36700 -0.35377 -0.34649 -0.34325 -0.33926 -0.33197 -0.01542 0.00065 0.01788 0.02755 0.04064 0.06411 0.06673 0.09199 0.10542 0.11299 0.11935 0.12309 0.12992 0.13854 0.14360 0.14639 0.15411 0.16502 0.17101 0.17448 0.17671 0.18224 0.19209 0.19840 0.20744 0.21463 0.22213 0.22731 0.23226 0.23865 0.24977 0.25810 0.26145 0.26371 0.27705 0.28122 0.28527 0.29188 0.29693 0.30818 0.31120 0.32243 0.32931 0.34037 0.35040 0.35866 0.36487 0.37409 0.38038 0.38881 0.39379 0.43588 0.45915 0.46808 0.48062 0.48511 0.49307 0.50018 0.50229 0.52453 0.54203 0.55265 0.56130 0.57804 0.58602 0.59568 0.60496 0.62508 0.64160 0.66268 0.67018 0.76141 0.90868 0.92518 0.93071 0.94428 0.95146 0.96076 0.97470 0.97710 0.98625 0.99993 1.02525 1.02675 1.03492 1.05112 1.05928 1.06624 1.07259 1.09424 1.10350 1.17447 1.22141 1.23030 1.23593 1.24676 1.26957 1.28173 1.29153 1.30848 1.31575 1.33207 1.34236 1.35780 1.36407 1.37286 1.37739 1.38875 1.40338 1.40878 1.41467 1.43643 1.44680 1.45566 1.46061 1.47003 1.48703 1.50580 1.51484 1.56344 1.57395 1.58099 1.60020 1.60407 1.63523 1.66477 1.67302 1.71164 1.73655 1.76908 1.78116 1.80152 1.86308 1.95872 1.97529 1.98380 2.00155 2.00744 2.01191 2.02488 2.03545 2.09592 2.18289 2.24606 2.25753 2.27820 2.30222 2.31214 2.31644 2.35883 2.37733 2.40082 2.44286 2.47239 2.50978 2.54979 2.56992 2.65758 2.67266 2.67771 2.69808 2.72318 2.80747 2.85099 3.07881 3.08999 3.09975 3.10082 3.11272 3.13986 3.14489 3.16515 3.18647 3.20986 3.23348 3.25600 3.28063 3.28240 3.29578 3.29981 3.30644 3.42797 3.62359 3.65844 3.69039 3.70311 3.71621 3.76544 3.77256 3.79514 3.80691 3.82043 3.83066 3.83164 3.85906 3.86540 3.87423 3.88715 3.89851 3.90549 3.92399 3.96792 3.97761 4.08257 4.24778 4.27136 4.38569 4.63937 4.66305 4.93857 4.96054 4.97391 4.97976 4.99319 5.07531 5.31915 5.35096 5.36845 5.37257 5.38038 5.50513 5.60012 5.62768 5.63320 5.64981 5.66470 5.76508 6.31320 6.31796 6.37728 6.39131 6.41611 6.44831 6.50566 6.59121 6.69068 14.54478 49.85323 49.85630 49.87524 49.88659 49.90927 49.93983 66.82655 66.83304 66.85016 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 B F F F O H H H H H O H O H H H O H O H O H 0.868887 -0.367285 -0.347622 -0.369522 -0.856513 0.517361 0.556051 0.412227 0.289772 0.271478 -0.690850 0.443497 -0.558915 0.262572 0.271318 0.290880 -0.705664 0.415968 -0.688982 0.285290 -0.605008 0.305061 -0.00000 1.0681 2.3808 -2.4161 3.5562 -52.2126 -64.0717 -52.0139 1.3120 -6.1661 1.1480 3.8868 -7.9723 4.0855 1.3120 -6.1661 1.1480 36.7451 -10.2091 -12.9396 1.5392 31.2350 -16.7930 -0.2973 10.0907 -7.7336 16.9660 -1974.6947 -677.9671 -219.2337 108.0454 -203.7952 12.2027 -0.4054 10.8810 11.1896 -439.1921 -304.8607 -102.3064 -33.3756 1.8012 -35.4669 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-330 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-BF3 CONF95 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5474701 RMSD=2.755e-09 Dipole=-0.8224097,0.8433245,-0.7549668 Quadrupole=2.117275,3.3574851,-5.4747601,-4.0766899,-2.5602635,1.7354883 PG=C01 [X(B1F3H12O6)] 0 0.7970627664 -0.2793278806 0.4125821031 0 1.9143191154 0.5584401642 0.5192879249 0 1.1645897331 -1.547512215 -0.0105023045 0 0.0646915396 -0.3252764521 1.6029476901 0 -0.1188217128 0.3546837474 -0.6353033934 0 0.3501358662 0.5445744471 -1.5094090542 0 -0.9805065919 -0.1727422894 -0.7950222689 0 2.144630331 0.4320086413 -2.5513685882 0 -4.7675672818 0.4078361642 0.8540566976 0 -1.8552967443 2.0463182313 2.6090721525 0 -2.2878439143 -0.9333416583 -0.9703256733 0 -2.9720368934 -0.6305844248 -0.3207019559 0 3.5244002178 -0.1192223052 -1.6582210516 0 3.6418331529 -1.075192559 -1.6601324653 0 -2.2024357244 -1.8859152528 -0.8603978602 0 3.2276253416 0.0932013293 -0.757410696 0 -3.9262367942 -0.049496721 0.9290064793 0 -3.3735721766 0.4462657246 1.5742124256 0 1.2381547705 0.729221507 -2.8086138623 0 1.3296666069 1.5944446286 -3.2184676341 0 -2.0873845174 1.114927204 2.5541234165 0 -1.2664484683 0.649483468 2.3170527967 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.7971,-.2793,.4126;1.9143,.5584,.5193;1.1646,-1.5475,-.0105;.0647,-.3253,1.6029;-.1188,.3547,-.6353;.3501,.5446,-1.5094;-.9805,-.1727,-.795;2.1446,.432,-2.5514;-4.7676,.4078,.8541;-1.8553,2.0463,2.6091;-2.2878,-.9333,-.9703;-2.972,-.6306,-.3207;3.5244,-.1192,-1.6582;3.6418,-1.0752,-1.6601;-2.2024,-1.8859,-.8604;3.2276,.0932,-.7574;-3.9262,-.0495,.929;-3.3736,.4463,1.5742;1.2382,.7292,-2.8086;1.3297,1.5944,-3.2185;-2.0874,1.1149,2.5541;-1.2664,.6495,2.3171; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 6Agua-BF3 CONF95 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 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 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 660.6205831919 22 22 22 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) -0.0202080852 0.000000 1.400537 0.000000 1.386495 2.297348 0.000000 1.398374 2.318706 2.303662 0.000000 1.529339 2.346968 2.378207 2.346442 0.000000 2.138366 2.561732 2.699423 3.244208 1.009970 0.000000 2.151609 3.262216 2.665877 2.620299 1.022834 1.671975 0.000000 3.332708 3.081876 3.366747 4.707225 2.966564 2.078115 3.635513 0.000000 5.624251 6.691962 6.305659 4.944595 4.881788 5.638755 4.171134 7.705581 0.000000 4.155504 4.559713 5.375640 3.212959 4.050055 4.907245 4.156603 6.725739 3.774390 0.000000 3.443373 4.701333 3.635624 3.539195 2.544780 3.071447 1.522621 4.900072 3.357999 4.677345 0.000000 3.855801 5.098611 4.248371 3.607681 3.034891 3.718986 2.097807 5.682012 2.383759 4.122680 0.990855 0.000000 3.428152 2.791618 3.213051 4.758914 3.813661 3.246340 4.587174 1.733590 8.680211 7.200034 5.909160 6.652379 0.000000 3.608638 3.225358 3.013486 4.899593 4.151788 3.671734 4.788409 2.303817 8.901603 7.628130 5.971350 6.762768 0.963158 0.000000 3.632987 4.982577 3.489083 3.693715 3.067963 3.583869 2.105314 5.208564 3.844548 5.255491 0.962692 1.568252 6.046021 5.954186 0.000000 2.723104 1.889757 2.739695 3.968698 3.358868 3.008186 4.216695 2.122723 8.162042 6.401872 5.614225 6.257027 0.971935 1.533499 5.780404 0.000000 4.757003 5.886387 5.389178 4.056817 4.136041 4.958443 3.415376 7.014292 0.960525 3.391733 2.659507 1.676285 7.887370 8.064203 3.089643 7.351334 0.000000 4.389768 5.393259 5.203978 3.523884 3.934939 4.835741 3.423917 6.889933 1.569498 2.436445 3.091407 2.216199 7.638745 7.873483 3.569027 7.009774 0.983621 0.000000 3.404091 3.400190 3.608096 4.685174 2.589390 1.584489 3.128985 0.988033 7.041814 6.376167 4.309998 5.075873 2.696327 3.217544 4.740480 2.927448 6.422394 6.368458 0.000000 4.120584 3.922492 4.493349 5.341492 3.210586 2.232171 3.785887 1.568580 7.427635 6.656456 4.952800 5.643798 3.191846 3.860244 5.490824 3.451490 6.894099 6.812382 0.961751 0.000000 3.853593 4.523700 4.923538 2.758687 3.824350 4.772746 3.755003 6.666512 3.251705 0.961443 4.081339 3.477649 7.124542 7.441808 4.547224 6.345038 2.716296 1.749746 6.321940 6.725250 0.000000 2.957664 3.654795 4.019235 1.797787 3.181252 4.155257 3.231537 5.948469 3.802181 1.543750 3.788858 3.391955 6.272634 6.548568 4.171392 5.473434 3.080539 2.243453 5.705423 6.186659 0.973024 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.5514,-.748,.334;-1.4789,-1.4428,-.4524;-1.1044,-.3864,1.5529;.635,-1.4694,.5002;-.1846,.515,-.4464;-.9899,1.057,-.7253;.4993,1.1053,.0332;-3.0634,1.1902,-.6858;4.6383,1.2705,-.4561;2.8671,-1.7842,-1.7893;1.5681,1.9368,.7294;2.4788,1.6314,.4865;-3.9117,-.1533,.0075;-4.044,-.0902,.9594;1.5146,1.9148,1.6904;-3.2372,-.844,-.1047;3.9074,.8819,.031;3.7161,.0036,-.3683;-2.3603,1.7886,-1.0375;-2.6017,2.0076,-1.9424;3.0241,-1.5205,-.8781;2.1714,-1.6225,-.4207; 1.3090796 0.4809452 0.4148885 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= 292 RedAO= T EigKep= 2.39D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 301 301 301 301 301 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.547470117725 -783.547470118 1 7.811796145311e+02 -3.180856778395e+03 9.555293186395e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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 7.7113 160.78 0.0168 0.000 46 47 0.59522 46 48 0.33862 -783.264083738 2 Singlet-A 7.9144 156.66 0.0543 0.000 45 47 0.59328 45 48 -0.35519 3 Singlet-A 8.0168 154.66 0.0882 0.000 44 47 0.57799 44 48 0.31314 46 49 -0.16240 46 51 -0.11946 4 Singlet-A 8.0794 153.46 0.0558 0.000 42 48 0.17591 43 47 0.63567 43 49 0.10072 5 Singlet-A 8.2346 150.56 0.0513 0.000 42 47 0.58920 42 48 -0.12506 43 48 0.26654 43 49 0.14618 6 Singlet-A 8.4098 147.43 0.0023 0.000 46 47 -0.37069 46 48 0.56278 46 49 -0.12666 46 51 0.11023 7 Singlet-A 8.5770 144.55 0.0048 0.000 45 47 0.37700 45 48 0.55934 45 50 0.13581 8 Singlet-A 8.6593 143.18 0.0054 0.000 41 47 0.10703 43 47 -0.11010 44 47 0.36227 44 48 -0.33039 44 49 0.11769 46 49 0.37345 46 51 0.20903 9 Singlet-A 8.6935 142.62 0.0111 0.000 41 47 0.58375 42 47 -0.20372 43 48 0.25289 44 48 0.13683 10 Singlet-A 8.7847 141.14 0.0019 0.000 44 47 -0.10224 44 48 0.43739 44 51 0.11308 46 48 0.12743 46 49 0.49880 11 Singlet-A 8.8394 140.26 0.0054 0.000 41 47 -0.33709 42 47 -0.24048 43 48 0.54753 12 Singlet-A 8.9228 138.95 0.0004 0.000 40 47 0.14696 42 47 0.12792 42 48 0.52602 42 49 0.13047 43 47 -0.20541 43 49 0.10791 44 49 0.13411 45 50 -0.22008 13 Singlet-A 8.9861 137.97 0.0043 0.000 40 47 0.66658 42 48 -0.15569 14 Singlet-A 9.0133 137.56 0.0049 0.000 42 48 -0.10436 43 48 -0.15954 43 49 0.24009 44 49 0.51121 45 49 -0.19108 45 50 0.12106 15 Singlet-A 9.0524 136.96 0.0052 0.000 42 48 0.16197 42 49 0.11456 43 48 -0.10132 43 49 0.33752 44 49 -0.31446 44 51 -0.10530 45 49 -0.25736 45 50 0.30899 16 Singlet-A 9.0723 136.66 0.0038 0.000 42 48 -0.13882 43 49 0.11133 44 48 0.20201 44 51 -0.24920 45 50 -0.11365 46 48 -0.17441 46 51 0.50510 17 Singlet-A 9.0755 136.61 0.0017 0.000 42 48 -0.24557 42 49 0.10674 43 49 0.37970 44 48 -0.11094 45 48 0.11280 45 49 0.13939 45 50 -0.37391 46 51 -0.19745 18 Singlet-A 9.2036 134.71 0.0009 0.000 39 47 -0.34934 41 48 -0.12066 43 49 0.10275 44 49 0.11808 45 49 0.49081 45 50 0.21694 19 Singlet-A 9.2216 134.45 0.0044 0.000 39 47 0.46212 39 48 0.13406 40 48 0.10210 41 48 0.20160 45 49 0.33139 45 50 0.22252 20 Singlet-A 9.2787 133.62 0.0036 0.000 39 47 -0.14002 41 48 0.34513 42 48 -0.10980 42 49 0.22948 42 50 -0.32259 43 50 0.35018 PT5432.100S Fri Sep 30 03:30:14 2022 -24.65461 -24.65292 -24.64172 -19.17707 -19.15195 -19.14968 -19.14617 -19.14294 -19.14031 -6.87222 -1.20977 -1.16971 -1.16056 -1.07742 -1.04607 -1.04164 -1.03388 -1.02948 -1.02126 -0.60346 -0.59794 -0.56822 -0.56712 -0.56205 -0.55469 -0.55253 -0.53015 -0.50895 -0.50438 -0.45566 -0.44418 -0.43533 -0.42089 -0.41931 -0.41230 -0.40840 -0.39676 -0.39253 -0.38550 -0.37482 -0.36700 -0.35377 -0.34649 -0.34325 -0.33926 -0.33197 -0.01542 0.00065 0.01788 0.02755 0.04064 0.06411 0.06673 0.09199 0.10542 0.11299 0.11935 0.12309 0.12992 0.13854 0.14360 0.14639 0.15411 0.16502 0.17101 0.17448 0.17671 0.18224 0.19209 0.19840 0.20744 0.21463 0.22213 0.22731 0.23226 0.23865 0.24977 0.25810 0.26145 0.26371 0.27705 0.28122 0.28527 0.29188 0.29693 0.30818 0.31120 0.32243 0.32931 0.34037 0.35040 0.35866 0.36487 0.37409 0.38038 0.38881 0.39379 0.43588 0.45915 0.46808 0.48062 0.48511 0.49307 0.50018 0.50229 0.52453 0.54203 0.55265 0.56130 0.57804 0.58602 0.59568 0.60496 0.62508 0.64160 0.66268 0.67018 0.76141 0.90868 0.92518 0.93071 0.94428 0.95146 0.96076 0.97470 0.97710 0.98625 0.99993 1.02525 1.02675 1.03492 1.05112 1.05928 1.06624 1.07259 1.09424 1.10350 1.17447 1.22141 1.23030 1.23593 1.24676 1.26957 1.28173 1.29153 1.30848 1.31575 1.33207 1.34236 1.35780 1.36407 1.37286 1.37739 1.38875 1.40338 1.40878 1.41467 1.43643 1.44680 1.45566 1.46061 1.47003 1.48703 1.50580 1.51484 1.56344 1.57395 1.58099 1.60020 1.60407 1.63523 1.66477 1.67302 1.71164 1.73655 1.76908 1.78116 1.80152 1.86308 1.95872 1.97529 1.98380 2.00155 2.00744 2.01191 2.02488 2.03545 2.09592 2.18289 2.24606 2.25753 2.27820 2.30222 2.31214 2.31644 2.35883 2.37733 2.40082 2.44286 2.47239 2.50978 2.54979 2.56992 2.65758 2.67266 2.67771 2.69808 2.72318 2.80747 2.85099 3.07881 3.08999 3.09975 3.10082 3.11272 3.13986 3.14489 3.16515 3.18647 3.20986 3.23348 3.25600 3.28063 3.28240 3.29578 3.29981 3.30644 3.42797 3.62359 3.65844 3.69039 3.70311 3.71621 3.76544 3.77256 3.79514 3.80691 3.82043 3.83066 3.83164 3.85906 3.86540 3.87423 3.88715 3.89851 3.90549 3.92399 3.96792 3.97761 4.08257 4.24778 4.27136 4.38569 4.63937 4.66305 4.93857 4.96054 4.97391 4.97976 4.99319 5.07531 5.31915 5.35096 5.36845 5.37257 5.38038 5.50513 5.60012 5.62768 5.63320 5.64981 5.66470 5.76508 6.31320 6.31796 6.37728 6.39131 6.41611 6.44831 6.50566 6.59121 6.69068 14.54478 49.85323 49.85630 49.87524 49.88659 49.90927 49.93983 66.82655 66.83304 66.85016 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 B F F F O H H H H H O H O H H H O H O H O H 0.868887 -0.367285 -0.347622 -0.369522 -0.856513 0.517361 0.556051 0.412227 0.289772 0.271478 -0.690850 0.443497 -0.558915 0.262572 0.271318 0.290880 -0.705664 0.415968 -0.688982 0.285290 -0.605008 0.305061 -0.00000 1.0681 2.3808 -2.4161 3.5562 -52.2126 -64.0717 -52.0139 1.3120 -6.1661 1.1480 3.8868 -7.9723 4.0855 1.3120 -6.1661 1.1480 36.7451 -10.2091 -12.9396 1.5392 31.2350 -16.7930 -0.2973 10.0907 -7.7336 16.9660 -1974.6947 -677.9671 -219.2337 108.0454 -203.7952 12.2027 -0.4054 10.8810 11.1896 -439.1921 -304.8607 -102.3064 -33.3756 1.8012 -35.4669 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-330 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-BF3CONF95 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5474701 RMSD=2.755e-09 PG=C01 [X(B1F3H12O6)] 0 0.7970627664 -0.2793278806 0.4125821031 0 1.9143191154 0.5584401642 0.5192879249 0 1.1645897331 -1.547512215 -0.0105023045 0 0.0646915396 -0.3252764521 1.6029476901 0 -0.1188217128 0.3546837474 -0.6353033934 0 0.3501358662 0.5445744471 -1.5094090542 0 -0.9805065919 -0.1727422894 -0.7950222689 0 2.144630331 0.4320086413 -2.5513685882 0 -4.7675672818 0.4078361642 0.8540566976 0 -1.8552967443 2.0463182313 2.6090721525 0 -2.2878439143 -0.9333416583 -0.9703256733 0 -2.9720368934 -0.6305844248 -0.3207019559 0 3.5244002178 -0.1192223052 -1.6582210516 0 3.6418331529 -1.075192559 -1.6601324653 0 -2.2024357244 -1.8859152528 -0.8603978602 0 3.2276253416 0.0932013293 -0.757410696 0 -3.9262367942 -0.049496721 0.9290064793 0 -3.3735721766 0.4462657246 1.5742124256 0 1.2381547705 0.729221507 -2.8086138623 0 1.3296666069 1.5944446286 -3.2184676341 0 -2.0873845174 1.114927204 2.5541234165 0 -1.2664484683 0.649483468 2.3170527967 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.7971,-.2793,.4126;1.9143,.5584,.5193;1.1646,-1.5475,-.0105;.0647,-.3253,1.6029;-.1188,.3547,-.6353;.3501,.5446,-1.5094;-.9805,-.1727,-.795;2.1446,.432,-2.5514;-4.7676,.4078,.8541;-1.8553,2.0463,2.6091;-2.2878,-.9333,-.9703;-2.972,-.6306,-.3207;3.5244,-.1192,-1.6582;3.6418,-1.0752,-1.6601;-2.2024,-1.8859,-.8604;3.2276,.0932,-.7574;-3.9262,-.0495,.929;-3.3736,.4463,1.5742;1.2382,.7292,-2.8086;1.3297,1.5944,-3.2185;-2.0874,1.1149,2.5541;-1.2664,.6495,2.3171; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 6Agua-BF3 CONF95 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 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 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 558 A 498 A 498 712 558 46 46 660.6205831919 22 22 22 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) -0.0202080852 0.000000 1.400537 0.000000 1.386495 2.297348 0.000000 1.398374 2.318706 2.303662 0.000000 1.529339 2.346968 2.378207 2.346442 0.000000 2.138366 2.561732 2.699423 3.244208 1.009970 0.000000 2.151609 3.262216 2.665877 2.620299 1.022834 1.671975 0.000000 3.332708 3.081876 3.366747 4.707225 2.966564 2.078115 3.635513 0.000000 5.624251 6.691962 6.305659 4.944595 4.881788 5.638755 4.171134 7.705581 0.000000 4.155504 4.559713 5.375640 3.212959 4.050055 4.907245 4.156603 6.725739 3.774390 0.000000 3.443373 4.701333 3.635624 3.539195 2.544780 3.071447 1.522621 4.900072 3.357999 4.677345 0.000000 3.855801 5.098611 4.248371 3.607681 3.034891 3.718986 2.097807 5.682012 2.383759 4.122680 0.990855 0.000000 3.428152 2.791618 3.213051 4.758914 3.813661 3.246340 4.587174 1.733590 8.680211 7.200034 5.909160 6.652379 0.000000 3.608638 3.225358 3.013486 4.899593 4.151788 3.671734 4.788409 2.303817 8.901603 7.628130 5.971350 6.762768 0.963158 0.000000 3.632987 4.982577 3.489083 3.693715 3.067963 3.583869 2.105314 5.208564 3.844548 5.255491 0.962692 1.568252 6.046021 5.954186 0.000000 2.723104 1.889757 2.739695 3.968698 3.358868 3.008186 4.216695 2.122723 8.162042 6.401872 5.614225 6.257027 0.971935 1.533499 5.780404 0.000000 4.757003 5.886387 5.389178 4.056817 4.136041 4.958443 3.415376 7.014292 0.960525 3.391733 2.659507 1.676285 7.887370 8.064203 3.089643 7.351334 0.000000 4.389768 5.393259 5.203978 3.523884 3.934939 4.835741 3.423917 6.889933 1.569498 2.436445 3.091407 2.216199 7.638745 7.873483 3.569027 7.009774 0.983621 0.000000 3.404091 3.400190 3.608096 4.685174 2.589390 1.584489 3.128985 0.988033 7.041814 6.376167 4.309998 5.075873 2.696327 3.217544 4.740480 2.927448 6.422394 6.368458 0.000000 4.120584 3.922492 4.493349 5.341492 3.210586 2.232171 3.785887 1.568580 7.427635 6.656456 4.952800 5.643798 3.191846 3.860244 5.490824 3.451490 6.894099 6.812382 0.961751 0.000000 3.853593 4.523700 4.923538 2.758687 3.824350 4.772746 3.755003 6.666512 3.251705 0.961443 4.081339 3.477649 7.124542 7.441808 4.547224 6.345038 2.716296 1.749746 6.321940 6.725250 0.000000 2.957664 3.654795 4.019235 1.797787 3.181252 4.155257 3.231537 5.948469 3.802181 1.543750 3.788858 3.391955 6.272634 6.548568 4.171392 5.473434 3.080539 2.243453 5.705423 6.186659 0.973024 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.5514,-.748,.334;-1.4789,-1.4428,-.4524;-1.1044,-.3864,1.5529;.635,-1.4694,.5002;-.1846,.515,-.4464;-.9899,1.057,-.7253;.4993,1.1053,.0332;-3.0634,1.1902,-.6858;4.6383,1.2705,-.4561;2.8671,-1.7842,-1.7893;1.5681,1.9368,.7294;2.4788,1.6314,.4865;-3.9117,-.1533,.0075;-4.044,-.0902,.9594;1.5146,1.9148,1.6904;-3.2372,-.844,-.1047;3.9074,.8819,.031;3.7161,.0036,-.3683;-2.3603,1.7886,-1.0375;-2.6017,2.0076,-1.9424;3.0241,-1.5205,-.8781;2.1714,-1.6225,-.4207; 1.3090796 0.4809452 0.4148885 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= 498 RedAO= T EigKep= 5.22D-05 NBF= 498 NBsUse= 498 1.00D-06 EigRej= -1.00D+00 NBFU= 498 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= 551 551 551 551 551 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.552394448483 -783.589721867060 -0.037327418577 -783.589909895047 -0.000188027986 -783.590174825947 -0.000264930900 -783.590191954078 -0.000017128131 -783.590193074936 -0.000001120859 -783.590193147235 -0.000000072299 -783.590193159498 -0.000000012263 -783.590193159584 -0.000000000086 -783.590193159659 -0.000000000075 -783.590193160 10 7.810539352120e+02 -3.181043690685e+03 9.557991872065e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414945058 LenY= 1414633136 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. PT2334.300S Fri Sep 30 03:35:07 2022 -24.65192 -24.64965 -24.63826 -19.17354 -19.15066 -19.14895 -19.14463 -19.14177 -19.13965 -6.86033 -1.20457 -1.16534 -1.15576 -1.07366 -1.04364 -1.03936 -1.03152 -1.02667 -1.01923 -0.59956 -0.59327 -0.56613 -0.56433 -0.55945 -0.55180 -0.55018 -0.52605 -0.50472 -0.50038 -0.45434 -0.44315 -0.43341 -0.41857 -0.41806 -0.41045 -0.40709 -0.39491 -0.39123 -0.38473 -0.37292 -0.36538 -0.35307 -0.34597 -0.34299 -0.33849 -0.33186 -0.01526 0.00059 0.01771 0.02666 0.03970 0.06288 0.06545 0.09040 0.10429 0.11076 0.11730 0.12046 0.12918 0.13743 0.14286 0.14434 0.15133 0.16333 0.17013 0.17220 0.17405 0.17878 0.18922 0.19401 0.20383 0.20799 0.21904 0.22300 0.23032 0.23312 0.24069 0.25082 0.25511 0.25935 0.26807 0.27273 0.27823 0.28188 0.28901 0.29676 0.30105 0.30824 0.31872 0.32883 0.33898 0.34606 0.35564 0.36756 0.37383 0.37827 0.38383 0.41259 0.41571 0.43602 0.44003 0.44957 0.46282 0.46711 0.47617 0.48372 0.49247 0.50641 0.51980 0.52495 0.52667 0.54557 0.55129 0.56077 0.56632 0.58858 0.60068 0.60793 0.61864 0.62593 0.64429 0.65413 0.66509 0.66947 0.67726 0.69577 0.69931 0.71256 0.72115 0.74953 0.76539 0.76850 0.78575 0.78904 0.80463 0.81543 0.83618 0.84044 0.84402 0.84953 0.86149 0.87318 0.88159 0.91391 0.91671 0.92361 0.92817 0.94101 0.94803 0.97366 0.98068 0.99164 0.99751 1.00146 1.01144 1.01497 1.03348 1.04156 1.04365 1.05309 1.06282 1.09188 1.09713 1.10625 1.11270 1.12450 1.13175 1.13640 1.14308 1.14965 1.15412 1.17026 1.17480 1.19323 1.20387 1.22402 1.22760 1.23358 1.24277 1.25839 1.26527 1.28382 1.28699 1.28953 1.30744 1.31255 1.32763 1.33865 1.34810 1.35831 1.36320 1.37222 1.37870 1.40028 1.42292 1.42379 1.42939 1.43578 1.44512 1.46339 1.47639 1.48882 1.50209 1.50470 1.52945 1.53376 1.54054 1.55372 1.56654 1.56821 1.57949 1.60641 1.61968 1.63616 1.64281 1.64914 1.67040 1.68944 1.69154 1.72479 1.74762 1.75350 1.76211 1.78963 1.79475 1.81962 1.84512 1.86746 1.88394 1.90723 1.98088 2.00934 2.04264 2.09578 2.11593 2.15872 2.17302 2.20024 2.21041 2.22058 2.25910 2.28937 2.29360 2.34888 2.42598 2.52521 2.56475 2.57954 2.65923 2.67689 2.69029 2.71892 2.74085 2.74710 2.76152 2.77464 2.78305 2.80681 2.82110 2.84806 2.85715 2.89807 2.98967 3.05353 3.09781 3.11872 3.13300 3.15325 3.16900 3.17520 3.19162 3.21064 3.22872 3.27675 3.29800 3.31497 3.33956 3.34718 3.35402 3.37529 3.37633 3.38483 3.40281 3.40749 3.43394 3.44565 3.45926 3.47202 3.48788 3.49446 3.51108 3.52239 3.53011 3.62558 3.63806 3.66588 3.70543 3.72076 3.75631 3.76559 3.78465 3.81844 3.94771 3.97498 3.99602 4.00749 4.02387 4.02800 4.09483 4.13658 4.16318 4.17320 4.18329 4.22562 4.23829 4.27838 4.28423 4.30245 4.32070 4.35077 4.37479 4.59952 4.61190 4.62188 4.62402 4.63357 4.65084 4.66444 4.68515 4.70251 4.71424 4.72597 4.73509 4.75751 4.77091 4.79287 4.81049 4.81859 4.82843 4.83743 4.84875 4.89917 4.91649 4.94407 4.95690 4.95963 4.99222 5.01365 5.05539 5.06545 5.06859 5.08098 5.08852 5.11433 5.13242 5.13802 5.14180 5.15092 5.16482 5.16995 5.19428 5.22867 5.23175 5.24497 5.25270 5.26654 5.27724 5.29377 5.31432 5.36215 5.37185 5.37598 5.40315 5.40759 5.41578 5.44347 5.45902 5.47677 5.48670 5.51071 5.51825 5.54401 5.56090 5.56915 5.57894 5.59517 5.60488 5.61048 5.66344 5.67587 5.71035 5.71546 5.75167 5.76168 5.77812 5.78817 5.79964 5.82023 5.87182 5.90769 6.08757 6.39581 6.45888 6.49227 6.52784 6.55402 6.57103 6.64502 6.65179 6.65563 6.66861 6.70247 6.72286 6.74596 6.75450 6.77081 6.78883 6.87935 6.90570 6.91941 6.93661 6.94224 6.95567 6.95876 6.98391 7.00374 7.02416 7.03069 7.03427 7.04418 7.07512 7.09564 7.15770 7.20326 7.24335 7.34067 7.36954 7.44312 7.46037 7.47540 7.64596 8.02813 8.03925 14.34651 14.35833 14.36555 14.36675 14.38206 14.38909 14.40291 14.40715 14.41265 14.41397 14.42158 14.42854 14.43163 14.45306 14.45637 14.46500 14.49293 14.57103 14.64999 14.65209 14.65606 14.66169 14.66494 14.79475 14.94971 15.02750 15.03134 15.05203 15.07243 15.07462 16.02756 19.32829 19.36049 19.36496 19.37650 19.38304 19.39335 19.41163 19.41488 19.45971 19.46994 19.50746 19.56016 19.60057 19.61007 19.65534 49.98850 49.99676 50.00281 50.01557 50.01983 50.08462 66.99930 67.07575 67.08006 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 B F F F O H H H H H O H O H H H O H O H O H 1.154550 -0.394088 -0.386364 -0.451682 -1.076862 0.570705 0.634136 0.446503 0.234015 0.231463 -0.701330 0.474573 -0.571319 0.236916 0.229118 0.311142 -0.678397 0.440028 -0.692444 0.238028 -0.622319 0.373627 -0.00000 1.0882 2.4241 -2.3271 3.5321 -51.4468 -63.2589 -51.9766 1.0794 -5.6613 1.1450 4.1140 -7.6982 3.5842 1.0794 -5.6613 1.1450 35.3104 -8.9901 -12.4521 1.8715 30.2581 -16.2657 -0.2834 9.7066 -7.5048 16.4571 -1949.5269 -671.2550 -219.1435 102.4173 -193.2896 11.2978 -0.9520 10.6783 10.9317 -436.3344 -305.7067 -102.9539 -31.0491 1.9419 -34.7537 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-330 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-BF3 CONF95 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5901932 RMSD=1.948e-09 Dipole=-0.8361182,0.8067322,-0.7623329 Quadrupole=2.1349754,2.9733471,-5.1083225,-3.7434113,-2.6854421,1.6491573 PG=C01 [X(B1F3H12O6)] 0 0.7970627664 -0.2793278806 0.4125821031 0 1.9143191154 0.5584401642 0.5192879249 0 1.1645897331 -1.547512215 -0.0105023045 0 0.0646915396 -0.3252764521 1.6029476901 0 -0.1188217128 0.3546837474 -0.6353033934 0 0.3501358662 0.5445744471 -1.5094090542 0 -0.9805065919 -0.1727422894 -0.7950222689 0 2.144630331 0.4320086413 -2.5513685882 0 -4.7675672818 0.4078361642 0.8540566976 0 -1.8552967443 2.0463182313 2.6090721525 0 -2.2878439143 -0.9333416583 -0.9703256733 0 -2.9720368934 -0.6305844248 -0.3207019559 0 3.5244002178 -0.1192223052 -1.6582210516 0 3.6418331529 -1.075192559 -1.6601324653 0 -2.2024357244 -1.8859152528 -0.8603978602 0 3.2276253416 0.0932013293 -0.757410696 0 -3.9262367942 -0.049496721 0.9290064793 0 -3.3735721766 0.4462657246 1.5742124256 0 1.2381547705 0.729221507 -2.8086138623 0 1.3296666069 1.5944446286 -3.2184676341 0 -2.0873845174 1.114927204 2.5541234165 0 -1.2664484683 0.649483468 2.3170527967