Gaussian 16 GINC-CIBELES2-064 LAMSABHI Optimization 8h2O-BF3/ CONF18 gas EM64L-G16RevC.01 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 56 56 360 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(BF3H16O8)] C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 195.8014096 0 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4291,-1.2058,.0982;1.7523,-1.2799,-.3256;-.3742,-.7894,-.9949;-.0209,-2.4394,.5445;.3363,-.2266,1.2085;.7484,.759,1.0559;-.5917,-.1592,1.6519;.5024,.6499,-2.7215;-2.3395,-3.2346,2.7034;-2.0109,-.0782,2.1234;-2.4836,.3707,1.4068;1.2286,2.0154,.8207;.5855,2.4936,.2194;-2.3397,-1.0029,2.1336;2.0508,1.9333,.3126;.8536,1.5316,-2.8715;1.7411,1.5008,-2.4882;-2.5256,-2.7468,1.8986;-1.7575,-2.8917,1.3314;-.4468,3.0213,-.9214;-.0697,2.6201,-1.7292;-1.2963,2.581,-.7898;3.1288,1.0609,-1.1015;4.0839,1.0632,-1.186;2.8695,.1568,-.8742;-2.5619,.9486,-.5324;-1.9127,.293,-.8237;-3.3418,.8151,-1.0743; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5084036/Gau-12002.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5084036/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF18/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 8h2O-BF3/ CONF18 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 3 5 5 6 7 8 9 10 10 11 12 12 13 14 15 16 16 17 18 20 20 23 23 26 26 2 3 4 5 25 27 6 7 12 10 16 18 11 14 26 13 15 20 18 23 17 21 23 19 21 22 24 25 27 28 1.3914 1.419 1.3869 1.4833 1.9009 1.8889 1.0791 1.0307 1.3655 1.4976 0.9608 0.9593 0.9687 0.9814 2.025 1.0019 0.97 1.6266 1.7695 1.9806 0.9672 1.8282 2.0106 0.9657 0.9776 0.9659 0.9589 0.9676 0.9675 0.959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 2 3 3 4 1 1 1 1 6 7 7 11 10 6 6 13 10 12 8 8 17 16 9 9 14 13 13 21 16 15 15 15 17 17 24 2 11 11 27 3 1 1 1 1 1 1 2 3 5 5 5 10 10 10 11 12 12 12 14 15 16 16 16 17 18 18 18 20 20 20 21 23 23 23 23 23 23 25 26 26 26 27 3 4 5 4 5 5 25 27 6 7 7 11 14 14 26 13 15 15 18 23 17 21 21 23 14 19 19 21 22 22 20 17 24 25 24 25 25 23 27 28 28 26 108.6219 111.0516 108.8224 108.9785 110.3344 109.0291 127.3439 124.0134 118.2396 114.929 110.1814 104.7515 105.6516 106.3052 149.2545 108.4689 108.083 105.6651 164.2301 150.7651 104.1396 105.3219 103.5746 156.0104 111.6784 105.1935 98.1833 101.6254 108.3444 105.3553 162.8417 91.1705 127.1652 95.628 128.7663 100.4538 106.8468 158.6664 93.9585 122.1958 106.3292 164.1732 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A43 A44 A45 A46 A47 A48 5 5 12 5 5 12 6 7 13 6 7 13 12 10 20 12 10 20 8 19 3 8 19 3 -1 -1 -1 -2 -2 -2 178.1316 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.5548 170.2343 178.3273 186.9998 183.929 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 3 4 5 2 4 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 7 14 7 11 10 10 6 6 15 15 6 13 10 10 19 12 12 12 8 21 8 17 16 16 16 13 22 15 17 24 11 28 1 1 1 1 1 1 1 1 1 1 1 1 2 3 5 5 5 5 5 5 5 5 10 10 10 10 11 11 12 12 12 12 12 12 14 14 14 15 15 15 16 16 16 16 17 17 17 20 20 23 23 23 26 26 2 2 2 3 3 3 5 5 5 5 5 5 25 27 10 10 10 10 12 12 12 12 11 11 14 14 26 26 20 20 20 20 15 15 18 18 18 23 23 23 17 17 21 21 23 23 23 21 21 25 25 25 27 27 25 25 25 27 27 27 6 7 6 7 6 7 23 26 11 14 11 14 13 15 13 15 26 26 18 18 27 28 21 22 21 22 23 23 9 19 9 17 24 25 23 23 20 20 15 24 25 16 16 2 2 2 3 3 66.108 -174.0626 -54.0425 -146.375 92.512 -27.1681 52.2676 -174.7733 -66.8174 66.1418 173.533 -53.5078 -4.1865 32.1111 -71.0015 39.8696 62.8924 173.7635 74.0282 -39.6724 -59.8293 -173.5299 18.6988 -92.8747 -12.7959 98.149 20.3985 132.5223 -81.9149 27.1088 30.8376 139.8612 38.8034 -77.152 105.4672 -4.5372 110.0045 57.8231 -158.9145 -42.8015 -44.8821 65.0652 59.1473 -49.9226 -52.1931 165.4934 43.7485 21.9678 -90.9687 38.2265 -54.0118 169.8399 -50.0724 -175.299 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 372 A 360 A 560 372 951.3443539695 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.61D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 24 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00088 0.00282 0.00418 0.00543 0.00660 0.00761 0.00909 0.01016 0.01183 0.01292 0.01551 0.01798 0.01832 0.02316 0.02498 0.02636 0.03080 0.03340 0.03868 0.04043 0.04259 0.04751 0.05002 0.05061 0.05275 0.05540 0.05839 0.05946 0.06228 0.06368 0.06951 0.07232 0.07831 0.08263 0.08547 0.09052 0.09512 0.10027 0.10381 0.10544 0.10754 0.11304 0.11677 0.12975 0.13338 0.13846 0.14240 0.14664 0.15607 0.16103 0.17115 0.17945 0.18737 0.19850 0.20132 0.21318 0.30974 0.34328 0.37816 0.41598 0.45840 0.46045 0.47560 0.49574 0.50738 0.51537 0.52238 0.52539 0.53045 0.53282 0.54426 0.54589 0.55507 0.55641 0.55726 0.56731 0.74124 0.86521 -2.64013282e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2.64444 2.71332 2.63110 2.80872 3.46189 3.47019 2.00086 1.94300 2.69744 2.87202 1.82717 1.81690 1.83917 1.85218 3.66036 1.88010 1.83862 3.21249 3.39815 3.65733 1.83394 3.50599 3.77440 1.83429 1.85086 1.83231 1.81828 1.83859 1.83948 1.81911 1.89551 1.95820 1.89150 1.90262 1.91192 1.90376 2.28956 2.21435 2.02057 1.99407 1.92754 1.84631 1.85471 1.85284 2.62148 1.86866 1.89913 1.84904 2.76402 2.66740 1.81218 1.79875 1.86577 2.68880 2.22924 1.86245 1.77556 1.72790 1.93624 1.82587 2.79252 1.54860 2.24992 1.71596 2.23037 1.73923 1.87051 2.68291 1.68357 2.16107 1.86170 2.76998 3.09580 3.09626 2.91971 3.11388 3.24950 3.20269 1.10877 -3.07007 -0.96699 -2.63843 1.50636 -0.57556 0.89678 -3.11743 -1.16859 1.10038 3.03338 -0.98084 -0.13279 0.74776 -1.15099 0.79382 1.12302 3.06783 1.35317 -0.62760 -0.92453 -2.90531 0.28538 -1.68060 -0.43117 1.52898 0.41802 2.42592 -1.45363 0.42226 0.51030 2.38619 0.50232 -1.50165 2.35841 0.22671 2.13169 1.11265 -2.72124 -0.62514 -0.70002 1.19443 0.90498 -0.99890 -0.90715 2.91408 0.80713 0.47439 -1.52459 0.71369 -0.85921 3.07339 -0.97069 3.07471 -0.00001 -0.00000 -0.00007 0.00005 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00000 -0.00001 -0.00000 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00003 -0.00000 0.00002 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00031 -0.00010 -0.00020 -0.00035 0.00085 0.00007 -0.00013 -0.00020 0.00043 0.00002 0.00002 -0.00004 0.00004 0.00012 -0.00003 0.00003 0.00001 -0.00067 -0.00077 0.00000 0.00092 0.00019 -0.00001 -0.00007 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00013 0.00006 -0.00000 -0.00004 -0.00004 0.00015 0.00031 0.00027 -0.00015 0.00011 0.00015 -0.00032 0.00024 0.00006 0.00062 0.00003 0.00026 -0.00015 -0.00040 0.00018 -0.00005 -0.00081 0.00004 -0.00002 -0.00072 -0.00012 0.00065 0.00019 0.00059 0.00004 0.00013 0.00014 -0.00085 0.00023 0.00028 0.00028 0.00012 -0.00044 0.00003 -0.00060 0.00004 -0.00088 -0.00014 -0.00014 -0.00031 -0.00009 0.00011 0.00024 -0.00036 -0.00047 -0.00024 -0.00038 -0.00034 -0.00048 -0.00036 -0.00017 -0.00018 0.00000 -0.00020 -0.00001 0.00051 0.00074 -0.00011 -0.00010 -0.00014 -0.00013 0.00064 0.00072 0.00054 0.00062 0.00089 0.00073 -0.00059 -0.00082 -0.00045 -0.00064 -0.00031 -0.00012 -0.00015 0.00004 -0.00129 -0.00137 0.00100 0.00102 -0.00003 0.00135 0.00118 0.00104 -0.00031 -0.00121 0.00043 0.00080 0.00071 0.00161 0.00097 -0.00033 -0.00105 -0.00039 -0.00062 -0.00119 -0.00014 0.00049 0.00001 -0.00013 -0.00007 0.00020 0.00014 0.00009 0.00005 0.00002 -0.00009 0.00002 -0.00000 -0.00000 0.00001 0.00003 -0.00029 0.00002 0.00001 -0.00007 -0.00008 -0.00009 -0.00002 -0.00028 0.00022 0.00001 0.00003 0.00001 -0.00000 0.00000 -0.00002 0.00000 0.00005 0.00001 -0.00008 0.00005 -0.00002 -0.00001 -0.00001 0.00005 -0.00004 -0.00001 -0.00008 -0.00004 0.00001 -0.00005 0.00011 -0.00007 -0.00009 0.00005 0.00001 0.00009 -0.00002 -0.00010 0.00005 -0.00001 -0.00022 0.00003 -0.00017 -0.00000 0.00006 -0.00002 -0.00003 -0.00002 -0.00016 0.00007 0.00017 -0.00003 -0.00001 -0.00009 0.00006 -0.00013 0.00001 -0.00017 0.00018 0.00001 0.00013 0.00016 0.00016 0.00003 -0.00008 0.00002 -0.00004 0.00008 0.00001 0.00001 0.00026 0.00009 0.00026 0.00009 0.00023 0.00005 0.00014 -0.00004 -0.00009 -0.00018 -0.00030 -0.00040 -0.00013 -0.00016 -0.00010 -0.00013 0.00018 0.00021 -0.00002 -0.00009 -0.00001 -0.00001 0.00010 0.00010 0.00001 0.00002 0.00013 0.00023 -0.00053 -0.00024 -0.00030 -0.00023 -0.00014 -0.00019 -0.00002 -0.00012 -0.00016 -0.00012 0.00027 0.00039 0.00034 -0.00001 -0.00008 -0.00011 -0.00010 -0.00027 0.00000 0.00011 -0.00001 0.00018 -0.00017 -0.00000 -0.00021 0.00094 0.00011 -0.00011 -0.00030 0.00045 0.00001 0.00002 -0.00002 0.00006 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0.00061 2.64443 2.71350 2.63093 2.80872 3.46168 3.47112 2.00097 1.94289 2.69715 2.87246 1.82718 1.81692 1.83915 1.85225 3.66018 1.88009 1.83866 3.21243 3.39739 3.65647 1.83393 3.50663 3.77481 1.83429 1.85082 1.83230 1.81826 1.83859 1.83945 1.81910 1.89543 1.95827 1.89142 1.90262 1.91186 1.90389 2.28986 2.21467 2.02038 1.99417 1.92760 1.84595 1.85496 1.85285 2.62221 1.86862 1.89929 1.84894 2.76363 2.66766 1.81211 1.79784 1.86586 2.68877 2.22830 1.86235 1.77604 1.72810 1.93689 1.82589 2.79262 1.54873 2.24890 1.71626 2.23082 1.73948 1.87061 2.68239 1.68366 2.16034 1.86175 2.76893 3.09584 3.09613 2.91953 3.11396 3.24976 3.20296 1.10832 -3.07052 -0.96728 -2.63872 1.50603 -0.57603 0.89669 -3.11752 -1.16851 1.10047 3.03341 -0.98080 -0.13215 0.74845 -1.15119 0.79354 1.12258 3.06731 1.35368 -0.62705 -0.92409 -2.90482 0.28646 -1.67966 -0.43178 1.52808 0.41757 2.42528 -1.45384 0.42224 0.51017 2.38625 0.50117 -1.50278 2.35888 0.22750 2.13137 1.11377 -2.72020 -0.62429 -0.70035 1.19310 0.90525 -0.99821 -0.90617 2.91609 0.80845 0.47405 -1.52571 0.71319 -0.85993 3.07194 -0.97084 3.07532 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000011 0.001736 0.000519 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.247455e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 3 5 5 6 7 8 9 10 10 11 12 12 13 14 15 16 16 17 18 20 20 23 23 26 26 2 3 4 5 25 27 6 7 12 10 16 18 11 14 26 13 15 20 18 23 17 21 23 19 21 22 24 25 27 28 1.3994 1.4358 1.3923 1.4863 1.832 1.8363 1.0588 1.0282 1.4274 1.5198 0.9669 0.9615 0.9732 0.9801 1.937 0.9949 0.973 1.7 1.7982 1.9354 0.9705 1.8553 1.9973 0.9707 0.9794 0.9696 0.9622 0.9729 0.9734 0.9626 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 2 3 3 4 1 1 1 1 6 7 7 11 10 6 6 13 10 12 8 8 17 16 9 9 14 13 13 21 16 15 15 15 17 17 24 2 11 11 27 3 1 1 1 1 1 1 2 3 5 5 5 10 10 10 11 12 12 12 14 15 16 16 16 17 18 18 18 20 20 20 21 23 23 23 23 23 23 25 26 26 26 27 3 4 5 4 5 5 25 27 6 7 7 11 14 14 26 13 15 15 18 23 17 21 21 23 14 19 19 21 22 22 20 17 24 25 24 25 25 23 27 28 28 26 108.6049 112.1966 108.3749 109.012 109.5449 109.0772 131.182 126.8727 115.7702 114.252 110.4397 105.7855 106.2671 106.1599 150.1998 107.0664 108.8119 105.9422 158.3665 152.8307 103.8304 103.0606 106.9006 154.0572 127.726 106.7104 101.732 99.0016 110.9382 104.6146 159.9998 88.7283 128.9108 98.3174 127.7907 99.6508 107.1723 153.7196 96.4615 123.8202 106.6673 158.7081 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A43 A44 A45 A46 A47 5 5 12 5 5 6 7 13 6 7 12 10 20 12 10 8 19 3 8 19 -1 -1 -1 -2 -2 177.3762 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.4027 167.2871 178.4123 186.1826 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 3 4 5 2 4 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 7 14 7 11 10 10 6 6 15 15 6 13 10 10 19 12 12 12 8 21 8 17 16 16 16 13 22 15 17 24 11 1 1 1 1 1 1 1 1 1 1 1 1 2 3 5 5 5 5 5 5 5 5 10 10 10 10 11 11 12 12 12 12 12 12 14 14 14 15 15 15 16 16 16 16 17 17 17 20 20 23 23 23 26 2 2 2 3 3 3 5 5 5 5 5 5 25 27 10 10 10 10 12 12 12 12 11 11 14 14 26 26 20 20 20 20 15 15 18 18 18 23 23 23 17 17 21 21 23 23 23 21 21 25 25 25 27 25 25 25 27 27 27 6 7 6 7 6 7 23 26 11 14 11 14 13 15 13 15 26 26 18 18 27 28 21 22 21 22 23 23 9 19 9 17 24 25 23 23 20 20 15 24 25 16 16 2 2 2 3 63.5278 -175.9018 -55.4045 -151.1708 86.3083 -32.9769 51.3819 -178.6157 -66.9551 63.0473 173.7999 -56.1977 -7.6085 42.8434 -65.9468 45.4827 64.3444 175.7739 77.5312 -35.9591 -52.9716 -166.4619 16.3513 -96.2915 -24.7044 87.6041 23.951 138.9951 -83.2868 24.1936 29.2381 136.7185 28.781 -86.0381 135.1268 12.9898 122.1371 63.7504 -155.9154 -35.8178 -40.1084 68.4357 51.8517 -57.2325 -51.9757 166.9646 46.2454 27.1808 -87.3525 40.8916 -49.2292 176.0925 -55.6166 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0303391304 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 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-995.7386 -561.8803 -46.5804 -12.6220 -141.7930 -81.2570 27.2332 -32.7475 -464.8415 -500.0390 -233.6296 -45.3096 33.3770 -21.6433 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4635,-1.1482,.1063;1.7942,-1.1978,-.3238;-.3515,-.6794,-.9788;-.0028,-2.3936,.5186;.3739,-.1951,1.2433;.7971,.7611,1.0769;-.5678,-.1058,1.6463;.441,.5144,-2.4385;-2.5702,-3.4023,2.4462;-2.0203,-.0056,2.0822;-2.4927,.4051,1.3369;1.3231,2.0569,.791;.6437,2.5331,.2418;-2.353,-.9256,2.1423;2.106,1.9591,.2217;.7702,1.3719,-2.7406;1.6916,1.387,-2.4362;-2.4594,-2.6897,1.8104;-1.6211,-2.8547,1.3496;-.5363,3.0065,-.8866;-.1665,2.5761,-1.6848;-1.3741,2.5455,-.7259;3.1546,1.0411,-1.1212;4.1041,1.0741,-1.2734;2.9355,.1269,-.8702;-2.5661,.9159,-.5301;-1.9273,.2546,-.8498;-3.352,.8285,-1.079; 0.000000 1.399376 0.000000 1.435826 2.302591 0.000000 1.392320 2.317100 2.302749 0.000000 1.486311 2.340658 2.387177 2.345298 0.000000 2.167623 2.606462 2.760477 3.302049 1.058811 0.000000 2.126435 3.263907 2.695752 2.612449 1.028191 1.714241 0.000000 3.039844 3.038839 2.045411 4.171091 3.750134 3.541989 4.252978 0.000000 4.445222 5.619755 4.905941 3.365254 4.516736 5.526979 3.939080 6.947556 0.000000 3.373293 4.664880 3.550894 3.495410 2.543986 3.088043 1.519807 5.173488 3.460152 0.000000 3.558945 4.868755 3.335167 3.834306 2.930208 3.319133 2.015389 4.782460 3.966476 0.973248 0.000000 3.388217 3.472441 3.663804 4.651773 2.485368 1.427426 2.997376 3.686014 6.906540 4.135104 4.193573 0.000000 3.688188 3.945051 3.577783 4.976661 2.918722 1.964932 3.225552 3.361622 7.100544 4.114454 3.945159 0.994906 0.000000 3.482524 4.832794 3.715980 3.211750 2.962746 3.728669 2.026080 5.555543 2.504759 0.980134 1.561685 4.922872 4.955254 0.000000 3.516543 3.218806 3.800261 4.845723 2.946936 1.969739 3.666406 3.454838 7.453860 4.934340 4.980575 0.972955 1.571061 5.647372 0.000000 3.814377 3.673222 2.927364 5.039722 4.299277 3.866134 4.818544 0.966896 7.800897 5.739613 5.310977 3.639600 3.203008 6.235010 3.302164 0.000000 3.794678 3.339738 3.250829 5.088704 4.216406 3.678832 4.898978 1.524909 8.058439 6.011076 5.719095 3.316489 3.095712 6.532194 2.750165 0.970481 0.000000 3.717987 4.987356 4.032901 2.791264 3.817290 4.801045 3.206423 6.060631 0.961464 2.733306 3.130959 6.154323 6.274293 1.798221 6.706514 6.901987 7.202990 0.000000 2.967105 4.148536 3.430090 1.876747 3.326361 4.358413 2.958666 5.472896 1.550256 2.968732 3.374288 5.753587 5.948510 2.210344 6.191598 6.349135 6.580123 0.970666 0.000000 4.387163 4.839906 3.691695 5.605432 3.951633 3.267306 4.012862 3.094272 7.504485 4.482007 3.941872 2.678293 1.699976 5.285432 3.050797 2.795794 3.160346 6.589255 6.366385 0.000000 4.180351 4.465310 3.336282 5.438757 4.067618 3.442363 4.295351 2.277664 7.654075 4.928696 4.388064 2.935598 2.090508 5.629356 3.029789 1.855290 2.330409 6.723259 6.388816 0.979430 0.000000 4.208636 4.920576 3.392545 5.274860 3.800554 3.338905 3.647871 3.217567 6.846135 3.848517 3.176123 3.132765 2.237895 4.607974 3.654149 3.167634 3.696642 5.917574 5.790556 0.969618 1.542297 0.000000 3.679873 2.738424 3.908048 4.945216 3.853752 3.235434 4.778152 3.062047 8.077367 6.175505 6.191783 2.835992 3.223145 6.697180 1.935377 2.901244 1.997324 7.350463 6.639981 4.188209 3.701814 4.788353 0.000000 4.482839 3.376195 4.797265 5.665935 4.675368 4.069183 5.634132 3.884455 8.855530 7.066395 7.125889 3.600224 4.049561 7.573651 2.647798 3.654643 2.696368 8.170358 7.422510 5.041590 4.545665 5.698689 0.962191 0.000000 2.947932 1.831951 3.386210 4.112874 3.336562 2.960807 4.319761 2.971896 7.332650 5.770141 5.866332 3.014012 3.504101 6.176728 2.288467 3.120388 2.363784 6.650101 5.880543 4.510668 4.035380 4.943963 0.972943 1.557312 0.000000 3.720745 4.850004 2.765991 4.315468 3.608680 3.730556 3.126258 3.584107 5.244558 2.823267 1.936977 4.262877 3.676098 3.252405 4.845767 4.027989 4.688561 4.299936 4.317795 2.935556 3.138100 2.028464 5.752478 6.713315 5.568268 0.000000 2.932229 4.029369 1.836345 3.548177 3.143016 3.374992 2.865020 2.863612 4.964910 2.944940 2.263576 4.062582 3.604551 3.244507 4.507803 3.478436 4.110341 4.003583 3.820839 3.083636 3.030973 2.359919 5.149508 6.101504 4.864510 0.973411 0.000000 4.457629 5.582102 3.359580 4.914431 4.508109 4.676247 4.006461 4.041533 5.562167 3.530149 2.598876 5.182841 4.540484 3.801502 5.723621 4.477566 5.252774 4.639252 4.739137 3.564956 3.683596 2.642906 6.510212 7.462689 6.329992 0.962630 1.552964 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4724,-1.2123,-.2241;.5521,-2.1655,-.2246;-.1782,-.2231,-1.2224;-1.7158,-1.7763,-.4971;-.514,-.5698,1.1155;.4086,-.1945,1.4748;-1.2547,.1352,1.223;1.7529,.1499,-1.784;-4.8905,-.7873,.0203;-2.329,1.2102,1.2125;-2.0183,1.8888,.5879;1.6582,.3526,1.8952;1.7809,1.2101,1.4059;-3.1205,.8033,.8019;2.3744,-.2325,1.5929;2.623,.5338,-1.6095;3.0677,-.1366,-1.0667;-4.0826,-.3234,-.2172;-3.4246,-1.0027,-.4355;1.8675,2.4665,.264;2.2343,1.9622,-.4912;.9814,2.7323,-.0265;3.1458,-1.5204,.3715;3.8422,-2.1644,.5328;2.3366,-2.0185,.1627;-.8465,2.4356,-.8543;-.6813,1.5429,-1.2055;-1.1292,2.9771,-1.5983; 0.7418229 0.4536430 0.3678727 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 372 371 371 372 372 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.52D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 372 371 371 372 372 MxSgAt= 28 MxSgA2= 28. 1 -2.17206764e-01 -3.71320134e-01 -3.37680358e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 0.000855984 -0.000201806 0.002609038 0.009218084 0.003919724 -0.002514069 -0.005758302 0.006399689 -0.005572119 -0.005192861 -0.006216108 0.003852139 -0.000755316 0.001803073 0.002655132 -0.001407165 -0.003912710 -0.000262743 0.003269875 -0.000758846 -0.001906443 -0.001704685 -0.005049533 0.000821458 -0.000310817 -0.002940669 0.002704443 -0.000117668 0.000736763 0.001676114 -0.002226955 0.001616900 -0.002131317 0.001165542 0.002532311 0.000699214 0.000883572 0.000253746 0.000663971 -0.001850849 -0.000862730 0.000215799 0.002151018 0.000325233 -0.001394695 -0.001743662 0.003883611 -0.000584339 0.004037793 -0.000675750 0.001362466 -0.002469526 0.003281932 0.000344225 0.004877434 -0.001107664 -0.003260187 0.000405934 0.002331400 0.001494124 0.000047526 -0.000776976 -0.002582078 -0.004020881 -0.001438689 -0.000111386 -0.003988151 0.004025205 -0.000030403 0.003445953 0.000086724 -0.000593486 -0.001388902 -0.006158778 0.001413349 0.001800410 0.003735571 0.004478850 0.003812583 -0.004699746 -0.002066925 -0.003035970 -0.000131875 -0.001980134 0.009218084 0.002937066 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -936.512114184174 -936.512114998533 -0.000000814359 -936.512114979834 0.000000018699 -936.512115022357 -0.000000042524 -936.512115022576 -0.000000000219 -936.512115022642 -0.000000000066 -936.512115023 6 9.336466128426e+02 -4.137989242537e+03 1.309136771560e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT15934.500S Fri May 5 10:23:12 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.975449 -0.394392 -0.421153 -0.387171 -0.948773 0.588488 0.537034 0.264129 0.270793 -0.710002 0.341623 -0.710943 0.422415 0.400072 0.333166 -0.562909 0.332946 -0.577599 0.304127 -0.663955 0.356545 0.335134 -0.661826 0.318265 0.292774 -0.619649 0.289783 0.295629 -0.00000 -24.67192 -24.66855 -24.66473 -19.17255 -19.16824 -19.16816 -19.15186 -19.14319 -19.14020 -19.12932 -19.12068 -6.88789 -1.22559 -1.18343 -1.18114 -1.07562 -1.05780 -1.05759 -1.04413 -1.03314 -1.02586 -1.02098 -1.00528 -0.61355 -0.59747 -0.58601 -0.58424 -0.57212 -0.55608 -0.55125 -0.54958 -0.53728 -0.53158 -0.52479 -0.51818 -0.45849 -0.45036 -0.44651 -0.44253 -0.43581 -0.43065 -0.42148 -0.41477 -0.41080 -0.40784 -0.39721 -0.39466 -0.38698 -0.38130 -0.36090 -0.35874 -0.34782 -0.34347 -0.33846 -0.32664 -0.31344 -0.02177 -0.00776 0.00792 0.03354 0.04723 0.05141 0.07229 0.07994 0.08256 0.09055 0.09921 0.10894 0.12321 0.12612 0.13233 0.13643 0.13834 0.14736 0.15428 0.15594 0.16199 0.16304 0.17225 0.18101 0.18496 0.19503 0.19709 0.20832 0.21136 0.21410 0.21626 0.22195 0.22367 0.23181 0.23399 0.23896 0.24355 0.25344 0.25711 0.26364 0.26643 0.26914 0.27405 0.27514 0.28665 0.28976 0.29553 0.30273 0.30772 0.31235 0.32107 0.33932 0.34847 0.35590 0.37120 0.38096 0.38352 0.39243 0.40774 0.42102 0.43414 0.44325 0.44822 0.47114 0.48140 0.48694 0.49768 0.50103 0.51988 0.52761 0.53069 0.53941 0.54084 0.54838 0.55805 0.56506 0.57400 0.59213 0.60695 0.61535 0.61932 0.63023 0.63495 0.64257 0.66439 0.67875 0.68807 0.77667 0.90471 0.91561 0.94430 0.94961 0.95870 0.96160 0.97047 0.98197 0.98616 1.00016 1.00176 1.00887 1.01912 1.02189 1.03149 1.03753 1.04818 1.05010 1.05749 1.06282 1.07312 1.09917 1.11527 1.12423 1.14788 1.18072 1.21716 1.24051 1.24632 1.25570 1.25841 1.27905 1.28214 1.29434 1.29699 1.31266 1.32488 1.33669 1.34757 1.35001 1.36090 1.36474 1.37331 1.38282 1.38604 1.39605 1.41974 1.42166 1.44712 1.45706 1.46656 1.47445 1.48865 1.49944 1.51090 1.52356 1.53389 1.54519 1.55980 1.57522 1.58529 1.60295 1.61890 1.62383 1.64141 1.66112 1.68955 1.70835 1.72068 1.72949 1.74280 1.75168 1.75820 1.78087 1.79788 1.83370 1.87430 1.96034 1.97131 1.99741 2.00398 2.02076 2.06942 2.10428 2.11095 2.14591 2.16733 2.18317 2.20241 2.22813 2.24137 2.25829 2.26960 2.29277 2.30047 2.35263 2.37179 2.38795 2.40597 2.43831 2.46158 2.47061 2.47595 2.58556 2.62519 2.64404 2.64958 2.66105 2.68088 2.72178 2.73539 2.74592 2.80230 2.84027 2.86134 2.90693 3.04892 3.05353 3.08372 3.09425 3.10530 3.11758 3.12166 3.13004 3.14076 3.15385 3.16158 3.18181 3.19884 3.21740 3.23474 3.27042 3.28931 3.29262 3.29387 3.31808 3.32244 3.34131 3.35391 3.45105 3.60812 3.66761 3.67720 3.68764 3.70029 3.70770 3.72515 3.76551 3.78341 3.79324 3.80664 3.81928 3.82601 3.83074 3.86071 3.87049 3.88048 3.88548 3.89669 3.90048 3.90649 3.92081 3.92293 3.94101 3.96008 4.06543 4.22142 4.23405 4.37997 4.63607 4.66408 4.94686 4.96222 4.98795 4.99302 5.01428 5.03394 5.05279 5.09283 5.32670 5.34789 5.36839 5.37567 5.38723 5.41555 5.44999 5.56214 5.61599 5.61930 5.62616 5.63778 5.64556 5.66912 5.68491 5.81768 6.30913 6.31667 6.39234 6.41969 6.43447 6.45590 6.51563 6.63993 6.70353 14.54662 49.85324 49.86739 49.87949 49.89454 49.90878 49.92507 49.94692 49.96617 66.81731 66.83176 66.83865 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.982668 -0.390627 -0.438540 -0.365839 -0.903778 0.568936 0.532882 0.265822 0.287169 -0.680892 0.339050 -0.698067 0.396273 0.379547 0.339106 -0.570025 0.326287 -0.604092 0.299242 -0.640199 0.338272 0.327467 -0.667646 0.322840 0.293198 -0.611902 0.274716 0.298131 -0.00000 -5.45069502e-01 -5.40381983e-01 -4.77470910e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3854 -1.3735 -1.2136 2.2976 -59.1797 -72.5222 -81.7517 -12.4932 4.5831 -8.8681 11.9715 -1.3710 -10.6005 -12.4932 4.5831 -8.8681 -39.2041 -6.3791 -21.5825 -5.9980 -78.2199 20.6673 -11.4303 0.4123 -18.3494 5.3387 -1480.4472 -1015.7952 -572.0683 -36.7937 31.6355 -143.8675 -76.5326 30.5087 -27.6556 -437.8731 -497.3844 -237.8429 -31.9229 32.8457 -21.9828 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -936.512115 9.133E-9 2.184E-5 14.8508673,-8.2978032,-6.5530642,4.8135204,-2.0151222,-4.3746972 C01 [X(B1F3H16O8)] -0.1007191 -0.8917284 -0.1084802 -0.000017832 -0.000121825 -0.000027511 -0.000010500 0.000023194 0.000013418 0.000017781 0.000001866 0.000011454 0.000023214 0.000059501 -0.000018281 0.000004335 0.000048867 0.000044454 -0.000010767 -0.000021624 -0.000004708 0.000010938 0.000011614 0.000000027 -0.000010783 0.000004777 0.000010022 0.000004382 0.000002525 0.000010385 0.000006165 -0.000008067 -0.000004318 0.000018835 0.000017217 -0.000007410 0.000005253 0.000010353 -0.000001259 -0.000003414 0.000009058 -0.000008349 -0.000035840 -0.000047194 0.000004585 0.000006201 -0.000000939 -0.000006401 0.000019627 0.000021668 -0.000002795 -0.000021736 -0.000019019 -0.000015467 -0.000003287 0.000027665 -0.000003622 0.000004383 0.000002422 -0.000001050 0.000013197 -0.000019503 0.000027004 -0.000008525 -0.000008203 -0.000011648 -0.000014653 0.000011340 -0.000009177 0.000015196 -0.000004366 0.000008330 -0.000003779 0.000008894 0.000019614 0.000004237 -0.000004681 -0.000024945 0.000020647 -0.000009009 0.000007451 -0.000028512 0.000007041 -0.000018949 -0.000004763 -0.000003574 0.000009145 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4635,-1.1482,.1063;1.7942,-1.1978,-.3238;-.3515,-.6794,-.9788;-.0028,-2.3936,.5186;.3739,-.1951,1.2433;.7971,.7611,1.0769;-.5678,-.1058,1.6463;.441,.5144,-2.4385;-2.5702,-3.4023,2.4462;-2.0203,-.0056,2.0822;-2.4927,.4051,1.3369;1.3231,2.0569,.791;.6437,2.5331,.2418;-2.353,-.9256,2.1423;2.106,1.9591,.2217;.7702,1.3719,-2.7406;1.6916,1.387,-2.4362;-2.4594,-2.6897,1.8104;-1.6211,-2.8547,1.3496;-.5363,3.0065,-.8866;-.1665,2.5761,-1.6848;-1.3741,2.5455,-.7259;3.1546,1.0411,-1.1212;4.1041,1.0741,-1.2734;2.9355,.1269,-.8702;-2.5661,.9159,-.5301;-1.9273,.2546,-.8498;-3.352,.8285,-1.079; Gaussian 16 GINC-CIBELES2-064 LAMSABHI Optimization 8h2O-BF3/ CONF18 gas EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4635,-1.1482,.1063;1.7942,-1.1978,-.3238;-.3515,-.6794,-.9788;-.0028,-2.3936,.5186;.3739,-.1951,1.2433;.7971,.7611,1.0769;-.5678,-.1058,1.6463;.441,.5144,-2.4385;-2.5702,-3.4023,2.4462;-2.0203,-.0056,2.0822;-2.4927,.4051,1.3369;1.3231,2.0569,.791;.6437,2.5331,.2418;-2.353,-.9256,2.1423;2.106,1.9591,.2217;.7702,1.3719,-2.7406;1.6916,1.387,-2.4362;-2.4594,-2.6897,1.8104;-1.6211,-2.8547,1.3496;-.5363,3.0065,-.8866;-.1665,2.5761,-1.6848;-1.3741,2.5455,-.7259;3.1546,1.0411,-1.1212;4.1041,1.0741,-1.2734;2.9355,.1269,-.8702;-2.5661,.9159,-.5301;-1.9273,.2546,-.8498;-3.352,.8285,-1.079; Optimization 8h2O-BF3/ CONF18 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF18/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 3 5 5 6 7 8 9 10 10 11 12 12 13 14 15 16 16 17 18 20 20 23 23 26 26 2 3 4 5 25 27 6 7 12 10 16 18 11 14 26 13 15 20 18 23 17 21 23 19 21 22 24 25 27 28 1.3994 1.4358 1.3923 1.4863 1.832 1.8363 1.0588 1.0282 1.4274 1.5198 0.9669 0.9615 0.9732 0.9801 1.937 0.9949 0.973 1.7 1.7982 1.9354 0.9705 1.8553 1.9973 0.9707 0.9794 0.9696 0.9622 0.9729 0.9734 0.9626 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 2 3 3 4 1 1 1 1 6 7 7 11 10 6 6 13 10 12 8 8 17 16 9 9 14 13 13 21 16 15 15 15 17 17 24 2 11 11 27 3 1 1 1 1 1 1 2 3 5 5 5 10 10 10 11 12 12 12 14 15 16 16 16 17 18 18 18 20 20 20 21 23 23 23 23 23 23 25 26 26 26 27 3 4 5 4 5 5 25 27 6 7 7 11 14 14 26 13 15 15 18 23 17 21 21 23 14 19 19 21 22 22 20 17 24 25 24 25 25 23 27 28 28 26 108.6049 112.1966 108.3749 109.012 109.5449 109.0772 131.182 126.8727 115.7702 114.252 110.4397 105.7855 106.2671 106.1599 150.1998 107.0664 108.8119 105.9422 158.3665 152.8307 103.8304 103.0606 106.9006 154.0572 127.726 106.7104 101.732 99.0016 110.9382 104.6146 159.9998 88.7283 128.9108 98.3174 127.7907 99.6508 107.1723 153.7196 96.4615 123.8202 106.6673 158.7081 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A43 A44 A45 A46 A47 A48 5 5 12 5 5 12 6 7 13 6 7 13 12 10 20 12 10 20 8 19 3 8 19 3 -1 -1 -1 -2 -2 -2 177.3762 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.4027 167.2871 178.4123 186.1826 183.5006 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 3 4 5 2 4 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 7 14 7 11 10 10 6 6 15 15 6 13 10 10 19 12 12 12 8 21 8 17 16 16 16 13 22 15 17 24 11 28 1 1 1 1 1 1 1 1 1 1 1 1 2 3 5 5 5 5 5 5 5 5 10 10 10 10 11 11 12 12 12 12 12 12 14 14 14 15 15 15 16 16 16 16 17 17 17 20 20 23 23 23 26 26 2 2 2 3 3 3 5 5 5 5 5 5 25 27 10 10 10 10 12 12 12 12 11 11 14 14 26 26 20 20 20 20 15 15 18 18 18 23 23 23 17 17 21 21 23 23 23 21 21 25 25 25 27 27 25 25 25 27 27 27 6 7 6 7 6 7 23 26 11 14 11 14 13 15 13 15 26 26 18 18 27 28 21 22 21 22 23 23 9 19 9 17 24 25 23 23 20 20 15 24 25 16 16 2 2 2 3 3 63.5278 -175.9018 -55.4045 -151.1708 86.3083 -32.9769 51.3819 -178.6157 -66.9551 63.0473 173.7999 -56.1977 -7.6085 42.8434 -65.9468 45.4827 64.3444 175.7739 77.5312 -35.9591 -52.9716 -166.4619 16.3513 -96.2915 -24.7044 87.6041 23.951 138.9951 -83.2868 24.1936 29.2381 136.7185 28.781 -86.0381 135.1268 12.9898 122.1371 63.7504 -155.9154 -35.8178 -40.1084 68.4357 51.8517 -57.2325 -51.9757 166.9646 46.2454 27.1808 -87.3525 40.8916 -49.2292 176.0925 -55.6166 176.168 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00048 0.00055 0.00063 0.00070 0.00082 0.00086 0.00099 0.00265 0.00320 0.00352 0.00386 0.00448 0.00458 0.00578 0.00623 0.00650 0.00703 0.00802 0.00874 0.00954 0.01121 0.01169 0.01208 0.01374 0.01450 0.01515 0.01680 0.01755 0.01786 0.01847 0.02040 0.02429 0.02514 0.02586 0.02795 0.02994 0.03351 0.03623 0.03693 0.03957 0.04181 0.04617 0.05183 0.05585 0.05877 0.06352 0.06749 0.07643 0.08189 0.08657 0.08927 0.09509 0.09780 0.11056 0.12105 0.12803 0.21807 0.22927 0.26191 0.27426 0.31888 0.38130 0.41426 0.44697 0.45602 0.47761 0.47904 0.48783 0.48953 0.49527 0.50021 0.50297 0.51862 0.53692 0.54018 0.54215 0.54898 0.63151 Angle between quadratic step and forces= 71.28 degrees. 1 2 3 0.00138101 0.00000422 0.00000000 0.00000435 0.00000081 0.00000081 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2.64444 2.71332 2.63110 2.80872 3.46189 3.47019 2.00086 1.94300 2.69744 2.87202 1.82717 1.81690 1.83917 1.85218 3.66036 1.88010 1.83862 3.21249 3.39815 3.65733 1.83394 3.50599 3.77440 1.83429 1.85086 1.83231 1.81828 1.83859 1.83948 1.81911 1.89551 1.95820 1.89150 1.90262 1.91192 1.90376 2.28956 2.21435 2.02057 1.99407 1.92754 1.84631 1.85471 1.85284 2.62148 1.86866 1.89913 1.84904 2.76402 2.66740 1.81218 1.79875 1.86577 2.68880 2.22924 1.86245 1.77556 1.72790 1.93624 1.82587 2.79252 1.54860 2.24992 1.71596 2.23037 1.73923 1.87051 2.68291 1.68357 2.16107 1.86170 2.76998 3.09580 3.09626 2.91971 3.11388 3.24950 3.20269 1.10877 -3.07007 -0.96699 -2.63843 1.50636 -0.57556 0.89678 -3.11743 -1.16859 1.10038 3.03338 -0.98084 -0.13279 0.74776 -1.15099 0.79382 1.12302 3.06783 1.35317 -0.62760 -0.92453 -2.90531 0.28538 -1.68060 -0.43117 1.52898 0.41802 2.42592 -1.45363 0.42226 0.51030 2.38619 0.50232 -1.50165 2.35841 0.22671 2.13169 1.11265 -2.72124 -0.62514 -0.70002 1.19443 0.90498 -0.99890 -0.90715 2.91408 0.80713 0.47439 -1.52459 0.71369 -0.85921 3.07339 -0.97069 3.07471 -0.00001 -0.00000 -0.00007 0.00005 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00000 -0.00001 -0.00000 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00003 -0.00000 0.00002 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00004 -0.00027 0.00043 0.00112 0.00251 -0.00027 -0.00006 0.00072 0.00031 0.00004 0.00003 0.00002 0.00014 -0.00132 -0.00006 0.00006 0.00012 -0.00151 -0.00150 -0.00011 0.00008 0.00324 0.00002 -0.00000 -0.00003 -0.00001 -0.00005 -0.00009 0.00000 0.00002 0.00020 -0.00020 0.00010 -0.00012 -0.00001 0.00092 0.00150 -0.00058 -0.00028 -0.00006 -0.00047 0.00049 0.00001 0.00169 -0.00008 -0.00032 0.00002 0.00034 0.00188 0.00001 -0.00148 0.00132 -0.00172 -0.00227 -0.00013 -0.00031 0.00001 0.00141 0.00012 -0.00036 -0.00042 -0.00292 0.00065 0.00301 -0.00033 0.00004 -0.00124 0.00060 -0.00137 0.00009 -0.00300 -0.00021 -0.00035 0.00000 0.00023 0.00036 0.00012 -0.00123 -0.00096 -0.00099 -0.00125 -0.00157 -0.00155 0.00034 -0.00060 0.00051 -0.00044 0.00046 -0.00049 0.00354 0.00033 -0.00074 -0.00082 -0.00199 -0.00207 0.00025 0.00046 0.00123 0.00144 0.00496 0.00462 0.00289 0.00257 -0.00352 -0.00352 -0.00092 -0.00049 -0.00132 -0.00089 -0.00174 -0.00150 -0.00525 -0.00306 -0.00218 0.00189 0.00342 0.00228 -0.00082 -0.00197 -0.00118 -0.00106 0.00279 0.00509 0.00338 0.00022 -0.00133 -0.00389 -0.00352 -0.00690 0.00189 0.00310 -0.00009 -0.00004 -0.00027 0.00043 0.00112 0.00251 -0.00027 -0.00006 0.00072 0.00031 0.00004 0.00003 0.00002 0.00014 -0.00132 -0.00006 0.00006 0.00012 -0.00151 -0.00150 -0.00011 0.00008 0.00324 0.00002 -0.00000 -0.00003 -0.00001 -0.00005 -0.00009 0.00000 0.00002 0.00020 -0.00020 0.00011 -0.00012 -0.00001 0.00092 0.00150 -0.00058 -0.00028 -0.00006 -0.00047 0.00049 0.00001 0.00169 -0.00008 -0.00032 0.00002 0.00034 0.00188 0.00001 -0.00148 0.00132 -0.00172 -0.00228 -0.00014 -0.00031 0.00001 0.00141 0.00012 -0.00036 -0.00042 -0.00292 0.00065 0.00301 -0.00033 0.00004 -0.00125 0.00060 -0.00137 0.00009 -0.00300 -0.00021 -0.00035 0.00001 0.00023 0.00037 0.00012 -0.00123 -0.00096 -0.00099 -0.00125 -0.00157 -0.00155 0.00034 -0.00061 0.00051 -0.00044 0.00046 -0.00049 0.00354 0.00033 -0.00073 -0.00082 -0.00199 -0.00207 0.00025 0.00046 0.00123 0.00144 0.00496 0.00462 0.00289 0.00257 -0.00351 -0.00352 -0.00092 -0.00049 -0.00132 -0.00089 -0.00174 -0.00150 -0.00525 -0.00307 -0.00218 0.00189 0.00342 0.00228 -0.00082 -0.00197 -0.00118 -0.00106 0.00279 0.00509 0.00338 0.00022 -0.00133 -0.00389 -0.00352 -0.00690 0.00189 0.00310 2.64435 2.71328 2.63083 2.80915 3.46301 3.47270 2.00059 1.94294 2.69817 2.87233 1.82721 1.81693 1.83919 1.85233 3.65904 1.88003 1.83868 3.21261 3.39663 3.65583 1.83384 3.50607 3.77764 1.83432 1.85085 1.83228 1.81826 1.83855 1.83939 1.81911 1.89553 1.95840 1.89130 1.90272 1.91180 1.90374 2.29048 2.21585 2.01999 1.99379 1.92748 1.84583 1.85520 1.85285 2.62317 1.86858 1.89880 1.84906 2.76436 2.66928 1.81220 1.79727 1.86709 2.68709 2.22696 1.86231 1.77525 1.72791 1.93765 1.82599 2.79216 1.54818 2.24699 1.71662 2.23338 1.73890 1.87055 2.68167 1.68417 2.15970 1.86179 2.76698 3.09559 3.09591 2.91972 3.11411 3.24986 3.20281 1.10754 -3.07103 -0.96798 -2.63968 1.50479 -0.57710 0.89713 -3.11804 -1.16808 1.09994 3.03384 -0.98133 -0.12925 0.74809 -1.15172 0.79300 1.12103 3.06576 1.35342 -0.62715 -0.92330 -2.90387 0.29035 -1.67599 -0.42828 1.53155 0.41451 2.42240 -1.45454 0.42177 0.50898 2.38530 0.50059 -1.50315 2.35316 0.22365 2.12951 1.11454 -2.71782 -0.62285 -0.70084 1.19246 0.90380 -0.99996 -0.90436 2.91917 0.81052 0.47462 -1.52592 0.70981 -0.86273 3.06650 -0.96880 3.07781 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000011 0.006016 0.001380 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.256136e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 958.7247257118 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0309826000 0.000000 1.399376 0.000000 1.435826 2.302591 0.000000 1.392320 2.317100 2.302749 0.000000 1.486311 2.340658 2.387177 2.345298 0.000000 2.167623 2.606462 2.760477 3.302049 1.058811 0.000000 2.126435 3.263907 2.695752 2.612449 1.028191 1.714241 0.000000 3.039844 3.038839 2.045411 4.171091 3.750134 3.541989 4.252978 0.000000 4.445222 5.619755 4.905941 3.365254 4.516736 5.526979 3.939080 6.947556 0.000000 3.373293 4.664880 3.550894 3.495410 2.543986 3.088043 1.519807 5.173488 3.460152 0.000000 3.558945 4.868755 3.335167 3.834306 2.930208 3.319133 2.015389 4.782460 3.966476 0.973248 0.000000 3.388217 3.472441 3.663804 4.651773 2.485368 1.427426 2.997376 3.686014 6.906540 4.135104 4.193573 0.000000 3.688188 3.945051 3.577783 4.976661 2.918722 1.964932 3.225552 3.361622 7.100544 4.114454 3.945159 0.994906 0.000000 3.482524 4.832794 3.715980 3.211750 2.962746 3.728669 2.026080 5.555543 2.504759 0.980134 1.561685 4.922872 4.955254 0.000000 3.516543 3.218806 3.800261 4.845723 2.946936 1.969739 3.666406 3.454838 7.453860 4.934340 4.980575 0.972955 1.571061 5.647372 0.000000 3.814377 3.673222 2.927364 5.039722 4.299277 3.866134 4.818544 0.966896 7.800897 5.739613 5.310977 3.639600 3.203008 6.235010 3.302164 0.000000 3.794678 3.339738 3.250829 5.088704 4.216406 3.678832 4.898978 1.524909 8.058439 6.011076 5.719095 3.316489 3.095712 6.532194 2.750165 0.970481 0.000000 3.717987 4.987356 4.032901 2.791264 3.817290 4.801045 3.206423 6.060631 0.961464 2.733306 3.130959 6.154323 6.274293 1.798221 6.706514 6.901987 7.202990 0.000000 2.967105 4.148536 3.430090 1.876747 3.326361 4.358413 2.958666 5.472896 1.550256 2.968732 3.374288 5.753587 5.948510 2.210344 6.191598 6.349135 6.580123 0.970666 0.000000 4.387163 4.839906 3.691695 5.605432 3.951633 3.267306 4.012862 3.094272 7.504485 4.482007 3.941872 2.678293 1.699976 5.285432 3.050797 2.795794 3.160346 6.589255 6.366385 0.000000 4.180351 4.465310 3.336282 5.438757 4.067618 3.442363 4.295351 2.277664 7.654075 4.928696 4.388064 2.935598 2.090508 5.629356 3.029789 1.855290 2.330409 6.723259 6.388816 0.979430 0.000000 4.208636 4.920576 3.392545 5.274860 3.800554 3.338905 3.647871 3.217567 6.846135 3.848517 3.176123 3.132765 2.237895 4.607974 3.654149 3.167634 3.696642 5.917574 5.790556 0.969618 1.542297 0.000000 3.679873 2.738424 3.908048 4.945216 3.853752 3.235434 4.778152 3.062047 8.077367 6.175505 6.191783 2.835992 3.223145 6.697180 1.935377 2.901244 1.997324 7.350463 6.639981 4.188209 3.701814 4.788353 0.000000 4.482839 3.376195 4.797265 5.665935 4.675368 4.069183 5.634132 3.884455 8.855530 7.066395 7.125889 3.600224 4.049561 7.573651 2.647798 3.654643 2.696368 8.170358 7.422510 5.041590 4.545665 5.698689 0.962191 0.000000 2.947932 1.831951 3.386210 4.112874 3.336562 2.960807 4.319761 2.971896 7.332650 5.770141 5.866332 3.014012 3.504101 6.176728 2.288467 3.120388 2.363784 6.650101 5.880543 4.510668 4.035380 4.943963 0.972943 1.557312 0.000000 3.720745 4.850004 2.765991 4.315468 3.608680 3.730556 3.126258 3.584107 5.244558 2.823267 1.936977 4.262877 3.676098 3.252405 4.845767 4.027989 4.688561 4.299936 4.317795 2.935556 3.138100 2.028464 5.752478 6.713315 5.568268 0.000000 2.932229 4.029369 1.836345 3.548177 3.143016 3.374992 2.865020 2.863612 4.964910 2.944940 2.263576 4.062582 3.604551 3.244507 4.507803 3.478436 4.110341 4.003583 3.820839 3.083636 3.030973 2.359919 5.149508 6.101504 4.864510 0.973411 0.000000 4.457629 5.582102 3.359580 4.914431 4.508109 4.676247 4.006461 4.041533 5.562167 3.530149 2.598876 5.182841 4.540484 3.801502 5.723621 4.477566 5.252774 4.639252 4.739137 3.564956 3.683596 2.642906 6.510212 7.462689 6.329992 0.962630 1.552964 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4724,-1.2123,-.2241;.5521,-2.1655,-.2246;-.1782,-.2231,-1.2224;-1.7158,-1.7763,-.4971;-.514,-.5698,1.1155;.4086,-.1945,1.4748;-1.2547,.1352,1.223;1.7529,.1499,-1.784;-4.8905,-.7873,.0203;-2.329,1.2102,1.2125;-2.0183,1.8888,.5879;1.6582,.3526,1.8952;1.7809,1.2101,1.4059;-3.1205,.8033,.8019;2.3744,-.2325,1.5929;2.623,.5338,-1.6095;3.0677,-.1366,-1.0667;-4.0826,-.3234,-.2172;-3.4246,-1.0027,-.4355;1.8675,2.4665,.264;2.2343,1.9622,-.4912;.9814,2.7323,-.0265;3.1458,-1.5204,.3715;3.8422,-2.1644,.5328;2.3366,-2.0185,.1627;-.8465,2.4356,-.8543;-.6813,1.5429,-1.2055;-1.1292,2.9771,-1.5983; 0.7418229 0.4536430 0.3678727 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.52D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 372 371 371 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.512115022643 -936.512115023 1 9.336466113034e+02 -4.137989240494e+03 1.309136771056e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8723 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 84 IRICut= 210 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 84 NMatS0= 84 NMatT0= 0 NMatD0= 84 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 83.10% of shell-pairs survive, threshold= 0.20 IRatSp=83. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.96D-14 1.15D-09 XBig12= 4.07D+01 1.00D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.96D-14 1.15D-09 XBig12= 2.68D+00 2.21D-01. 84 vectors produced by pass 2 Test12= 1.96D-14 1.15D-09 XBig12= 2.58D-02 1.38D-02. 84 vectors produced by pass 3 Test12= 1.96D-14 1.15D-09 XBig12= 9.10D-05 9.52D-04. 84 vectors produced by pass 4 Test12= 1.96D-14 1.15D-09 XBig12= 1.75D-07 3.68D-05. 62 vectors produced by pass 5 Test12= 1.96D-14 1.15D-09 XBig12= 1.73D-10 8.91D-07. 6 vectors produced by pass 6 Test12= 1.96D-14 1.15D-09 XBig12= 1.40D-13 2.72D-08. 2 vectors produced by pass 7 Test12= 1.96D-14 1.15D-09 XBig12= 1.38D-16 1.26D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 490 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 83.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 93.269 -2.231 83.695 1.211 -0.927 74.244 105.192 -2.535 100.182 1.855 -1.198 90.983 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7310.300S Fri May 5 10:38:27 2023 -24.67192 -24.66855 -24.66473 -19.17255 -19.16824 -19.16816 -19.15186 -19.14319 -19.14020 -19.12932 -19.12068 -6.88789 -1.22559 -1.18343 -1.18114 -1.07562 -1.05780 -1.05759 -1.04413 -1.03314 -1.02586 -1.02098 -1.00528 -0.61355 -0.59747 -0.58601 -0.58424 -0.57212 -0.55608 -0.55125 -0.54958 -0.53728 -0.53158 -0.52479 -0.51818 -0.45849 -0.45036 -0.44651 -0.44253 -0.43581 -0.43065 -0.42148 -0.41477 -0.41080 -0.40784 -0.39721 -0.39466 -0.38698 -0.38130 -0.36090 -0.35874 -0.34782 -0.34347 -0.33846 -0.32664 -0.31344 -0.02177 -0.00776 0.00792 0.03354 0.04723 0.05141 0.07229 0.07994 0.08256 0.09055 0.09921 0.10894 0.12321 0.12612 0.13233 0.13643 0.13834 0.14736 0.15428 0.15594 0.16199 0.16304 0.17225 0.18101 0.18496 0.19503 0.19709 0.20832 0.21136 0.21410 0.21626 0.22195 0.22367 0.23181 0.23399 0.23896 0.24355 0.25344 0.25711 0.26364 0.26643 0.26914 0.27405 0.27514 0.28665 0.28976 0.29553 0.30273 0.30772 0.31235 0.32107 0.33932 0.34847 0.35590 0.37120 0.38096 0.38352 0.39243 0.40774 0.42102 0.43414 0.44325 0.44822 0.47114 0.48140 0.48694 0.49768 0.50103 0.51988 0.52761 0.53069 0.53941 0.54084 0.54838 0.55805 0.56506 0.57400 0.59213 0.60695 0.61535 0.61932 0.63023 0.63495 0.64257 0.66439 0.67875 0.68807 0.77667 0.90471 0.91561 0.94430 0.94961 0.95870 0.96160 0.97047 0.98197 0.98616 1.00016 1.00176 1.00887 1.01912 1.02189 1.03149 1.03753 1.04818 1.05010 1.05749 1.06282 1.07312 1.09917 1.11527 1.12423 1.14788 1.18072 1.21716 1.24051 1.24632 1.25570 1.25841 1.27905 1.28214 1.29434 1.29699 1.31266 1.32488 1.33669 1.34757 1.35001 1.36090 1.36474 1.37331 1.38282 1.38604 1.39605 1.41974 1.42166 1.44712 1.45706 1.46656 1.47445 1.48865 1.49944 1.51090 1.52356 1.53389 1.54519 1.55980 1.57522 1.58529 1.60295 1.61890 1.62383 1.64141 1.66112 1.68955 1.70835 1.72068 1.72949 1.74280 1.75168 1.75820 1.78087 1.79788 1.83370 1.87430 1.96034 1.97131 1.99741 2.00398 2.02076 2.06942 2.10428 2.11095 2.14591 2.16733 2.18317 2.20241 2.22813 2.24137 2.25829 2.26960 2.29277 2.30047 2.35263 2.37179 2.38795 2.40597 2.43831 2.46158 2.47061 2.47595 2.58556 2.62519 2.64404 2.64958 2.66105 2.68088 2.72178 2.73539 2.74592 2.80230 2.84027 2.86134 2.90693 3.04892 3.05353 3.08372 3.09425 3.10530 3.11758 3.12166 3.13004 3.14076 3.15385 3.16158 3.18181 3.19884 3.21740 3.23474 3.27042 3.28931 3.29262 3.29387 3.31808 3.32244 3.34131 3.35391 3.45105 3.60812 3.66761 3.67720 3.68764 3.70029 3.70770 3.72515 3.76551 3.78341 3.79324 3.80664 3.81928 3.82601 3.83074 3.86071 3.87049 3.88048 3.88548 3.89669 3.90048 3.90649 3.92081 3.92293 3.94101 3.96008 4.06543 4.22142 4.23405 4.37997 4.63607 4.66408 4.94686 4.96222 4.98795 4.99302 5.01428 5.03394 5.05279 5.09283 5.32670 5.34789 5.36839 5.37567 5.38723 5.41555 5.44999 5.56214 5.61599 5.61930 5.62616 5.63778 5.64556 5.66912 5.68491 5.81768 6.30913 6.31667 6.39234 6.41969 6.43447 6.45590 6.51563 6.63993 6.70353 14.54662 49.85324 49.86739 49.87949 49.89454 49.90878 49.92507 49.94692 49.96617 66.81731 66.83176 66.83865 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.982668 -0.390627 -0.438540 -0.365838 -0.903778 0.568936 0.532882 0.265822 0.287169 -0.680892 0.339050 -0.698067 0.396273 0.379547 0.339106 -0.570025 0.326287 -0.604092 0.299242 -0.640200 0.338272 0.327467 -0.667646 0.322840 0.293198 -0.611902 0.274716 0.298131 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 23 26 B F F F O O O O O O O O 0.982668 -0.390627 -0.438540 -0.365838 0.198040 0.037705 0.037313 0.022084 -0.017682 0.025540 -0.051608 -0.039055 -0.00000 -5.45069532e-01 -5.40382537e-01 -4.77470814e-01 9.32692253e+01 -2.23104985e+00 8.36952480e+01 1.21107037e+00 -9.27175015e-01 7.42438704e+01 -6.1152 -0.8704 0.0006 0.0007 0.0009 0.7663 31.2393 47.9602 58.5058 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.2356 47.9593 58.5000 64.0481 75.7905 88.9578 99.1981 109.7802 118.3334 138.9195 158.4881 164.8896 171.4560 194.0023 196.0578 204.0970 211.8927 224.7343 236.5492 253.3988 274.0945 284.4137 304.1949 318.4326 339.4853 350.2713 362.8238 374.0637 399.5524 418.4538 443.5377 500.4538 506.3071 515.4714 535.7228 549.2220 557.1742 602.7525 625.1423 645.7881 658.0139 701.2863 738.8659 753.2697 762.6271 823.0312 878.2798 929.5060 946.2849 1031.7433 1076.2144 1179.0337 1265.4861 1366.3012 1617.1166 1623.9018 1627.3128 1679.6630 1691.1013 1710.4466 1736.8949 1788.0588 2162.9735 2671.4916 3249.2638 3528.2154 3541.5090 3648.3593 3656.5896 3680.0881 3683.7827 3716.7131 3719.4691 3744.4460 3808.0839 3878.3610 3885.1848 3895.3441 5.5776 6.9842 8.2674 6.2711 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -936.512115 2.744E-9 2.184E-5 0.215993 0.2386455 -936.2734695 -936.2725254 -936.3464422 14.8508699,-8.2978045,-6.5530654,4.8135177,-2.0151239,-4.3746935 C01 [X(B1F3H16O8)] -0.1007187 -0.8917288 -0.10848 1.8816029 0.0263955 -0.0754141 0.0199038 1.979088 -0.087029 -0.1045097 -0.0534113 1.804408 -1.1305214 -0.0661849 0.2530324 -0.0460475 -0.5580816 0.0459962 0.2622994 0.0426625 -0.527528 -0.7820734 0.1526499 -0.2064032 0.143305 -0.631914 0.182051 -0.1926005 0.2115031 -0.8629309 -0.6433979 -0.2559309 0.1581825 -0.2542683 -1.0511062 0.2384511 0.1473684 0.190618 -0.5375635 -1.1341646 -0.2611956 0.2928367 -0.2190452 -1.223486 -0.0813015 0.3017135 -0.1062966 -0.8653698 0.4951861 0.5045084 -0.0800542 0.5464703 1.3010398 -0.2507916 -0.0848145 -0.2423938 0.3227476 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0.2955595 -0.0547833 -0.0529599 -0.0419509 0.2525832 89.5893409|3.092265|83.8505044|-4.9793397|-5.338295|77.7684984 -0.000017800 -0.000121878 -0.000027549 -0.000010552 0.000023204 0.000013431 0.000017795 0.000001862 0.000011463 0.000023226 0.000059534 -0.000018293 0.000004401 0.000048854 0.000044458 -0.000010747 -0.000021567 -0.000004706 0.000010860 0.000011621 0.000000048 -0.000010803 0.000004746 0.000010046 0.000004382 0.000002530 0.000010383 0.000006166 -0.000008055 -0.000004346 0.000018847 0.000017206 -0.000007385 0.000005237 0.000010316 -0.000001319 -0.000003371 0.000009043 -0.000008313 -0.000035841 -0.000047190 0.000004587 0.000006171 -0.000000924 -0.000006371 0.000019619 0.000021693 -0.000002827 -0.000021707 -0.000019011 -0.000015453 -0.000003308 0.000027661 -0.000003611 0.000004401 0.000002421 -0.000001058 0.000013205 -0.000019451 0.000026999 -0.000008504 -0.000008222 -0.000011665 -0.000014688 0.000011308 -0.000009166 0.000015160 -0.000004368 0.000008338 -0.000003736 0.000008899 0.000019605 0.000004219 -0.000004694 -0.000024945 0.000020638 -0.000009021 0.000007454 -0.000028522 0.000007054 -0.000018957 -0.000004747 -0.000003574 0.000009151 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4635,-1.1482,.1063;1.7942,-1.1978,-.3238;-.3515,-.6794,-.9788;-.0028,-2.3936,.5186;.3739,-.1951,1.2433;.7971,.7611,1.0769;-.5678,-.1058,1.6463;.441,.5144,-2.4385;-2.5702,-3.4023,2.4462;-2.0203,-.0056,2.0822;-2.4927,.4051,1.3369;1.3231,2.0569,.791;.6437,2.5331,.2418;-2.353,-.9256,2.1423;2.106,1.9591,.2217;.7702,1.3719,-2.7406;1.6916,1.387,-2.4362;-2.4594,-2.6897,1.8104;-1.6211,-2.8547,1.3496;-.5363,3.0065,-.8866;-.1665,2.5761,-1.6848;-1.3741,2.5455,-.7259;3.1546,1.0411,-1.1212;4.1041,1.0741,-1.2734;2.9355,.1269,-.8702;-2.5661,.9159,-.5301;-1.9273,.2546,-.8498;-3.352,.8285,-1.079; Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4635,-1.1482,.1063;1.7942,-1.1978,-.3238;-.3515,-.6794,-.9788;-.0028,-2.3936,.5186;.3739,-.1951,1.2433;.7971,.7611,1.0769;-.5678,-.1058,1.6463;.441,.5144,-2.4385;-2.5702,-3.4023,2.4462;-2.0203,-.0056,2.0822;-2.4927,.4051,1.3369;1.3231,2.0569,.791;.6437,2.5331,.2418;-2.353,-.9256,2.1423;2.106,1.9591,.2217;.7702,1.3719,-2.7406;1.6916,1.387,-2.4362;-2.4594,-2.6897,1.8104;-1.6211,-2.8547,1.3496;-.5363,3.0065,-.8866;-.1665,2.5761,-1.6848;-1.3741,2.5455,-.7259;3.1546,1.0411,-1.1212;4.1041,1.0741,-1.2734;2.9355,.1269,-.8702;-2.5661,.9159,-.5301;-1.9273,.2546,-.8498;-3.352,.8285,-1.079; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF1 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 8h2O-BF3/ CONF18 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 958.7247257118 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0309826000 0.000000 1.399376 0.000000 1.435826 2.302591 0.000000 1.392320 2.317100 2.302749 0.000000 1.486311 2.340658 2.387177 2.345298 0.000000 2.167623 2.606462 2.760477 3.302049 1.058811 0.000000 2.126435 3.263907 2.695752 2.612449 1.028191 1.714241 0.000000 3.039844 3.038839 2.045411 4.171091 3.750134 3.541989 4.252978 0.000000 4.445222 5.619755 4.905941 3.365254 4.516736 5.526979 3.939080 6.947556 0.000000 3.373293 4.664880 3.550894 3.495410 2.543986 3.088043 1.519807 5.173488 3.460152 0.000000 3.558945 4.868755 3.335167 3.834306 2.930208 3.319133 2.015389 4.782460 3.966476 0.973248 0.000000 3.388217 3.472441 3.663804 4.651773 2.485368 1.427426 2.997376 3.686014 6.906540 4.135104 4.193573 0.000000 3.688188 3.945051 3.577783 4.976661 2.918722 1.964932 3.225552 3.361622 7.100544 4.114454 3.945159 0.994906 0.000000 3.482524 4.832794 3.715980 3.211750 2.962746 3.728669 2.026080 5.555543 2.504759 0.980134 1.561685 4.922872 4.955254 0.000000 3.516543 3.218806 3.800261 4.845723 2.946936 1.969739 3.666406 3.454838 7.453860 4.934340 4.980575 0.972955 1.571061 5.647372 0.000000 3.814377 3.673222 2.927364 5.039722 4.299277 3.866134 4.818544 0.966896 7.800897 5.739613 5.310977 3.639600 3.203008 6.235010 3.302164 0.000000 3.794678 3.339738 3.250829 5.088704 4.216406 3.678832 4.898978 1.524909 8.058439 6.011076 5.719095 3.316489 3.095712 6.532194 2.750165 0.970481 0.000000 3.717987 4.987356 4.032901 2.791264 3.817290 4.801045 3.206423 6.060631 0.961464 2.733306 3.130959 6.154323 6.274293 1.798221 6.706514 6.901987 7.202990 0.000000 2.967105 4.148536 3.430090 1.876747 3.326361 4.358413 2.958666 5.472896 1.550256 2.968732 3.374288 5.753587 5.948510 2.210344 6.191598 6.349135 6.580123 0.970666 0.000000 4.387163 4.839906 3.691695 5.605432 3.951633 3.267306 4.012862 3.094272 7.504485 4.482007 3.941872 2.678293 1.699976 5.285432 3.050797 2.795794 3.160346 6.589255 6.366385 0.000000 4.180351 4.465310 3.336282 5.438757 4.067618 3.442363 4.295351 2.277664 7.654075 4.928696 4.388064 2.935598 2.090508 5.629356 3.029789 1.855290 2.330409 6.723259 6.388816 0.979430 0.000000 4.208636 4.920576 3.392545 5.274860 3.800554 3.338905 3.647871 3.217567 6.846135 3.848517 3.176123 3.132765 2.237895 4.607974 3.654149 3.167634 3.696642 5.917574 5.790556 0.969618 1.542297 0.000000 3.679873 2.738424 3.908048 4.945216 3.853752 3.235434 4.778152 3.062047 8.077367 6.175505 6.191783 2.835992 3.223145 6.697180 1.935377 2.901244 1.997324 7.350463 6.639981 4.188209 3.701814 4.788353 0.000000 4.482839 3.376195 4.797265 5.665935 4.675368 4.069183 5.634132 3.884455 8.855530 7.066395 7.125889 3.600224 4.049561 7.573651 2.647798 3.654643 2.696368 8.170358 7.422510 5.041590 4.545665 5.698689 0.962191 0.000000 2.947932 1.831951 3.386210 4.112874 3.336562 2.960807 4.319761 2.971896 7.332650 5.770141 5.866332 3.014012 3.504101 6.176728 2.288467 3.120388 2.363784 6.650101 5.880543 4.510668 4.035380 4.943963 0.972943 1.557312 0.000000 3.720745 4.850004 2.765991 4.315468 3.608680 3.730556 3.126258 3.584107 5.244558 2.823267 1.936977 4.262877 3.676098 3.252405 4.845767 4.027989 4.688561 4.299936 4.317795 2.935556 3.138100 2.028464 5.752478 6.713315 5.568268 0.000000 2.932229 4.029369 1.836345 3.548177 3.143016 3.374992 2.865020 2.863612 4.964910 2.944940 2.263576 4.062582 3.604551 3.244507 4.507803 3.478436 4.110341 4.003583 3.820839 3.083636 3.030973 2.359919 5.149508 6.101504 4.864510 0.973411 0.000000 4.457629 5.582102 3.359580 4.914431 4.508109 4.676247 4.006461 4.041533 5.562167 3.530149 2.598876 5.182841 4.540484 3.801502 5.723621 4.477566 5.252774 4.639252 4.739137 3.564956 3.683596 2.642906 6.510212 7.462689 6.329992 0.962630 1.552964 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4724,-1.2123,-.2241;.5521,-2.1655,-.2246;-.1782,-.2231,-1.2224;-1.7158,-1.7763,-.4971;-.514,-.5698,1.1155;.4086,-.1945,1.4748;-1.2547,.1352,1.223;1.7529,.1499,-1.784;-4.8905,-.7873,.0203;-2.329,1.2102,1.2125;-2.0183,1.8888,.5879;1.6582,.3526,1.8952;1.7809,1.2101,1.4059;-3.1205,.8033,.8019;2.3744,-.2325,1.5929;2.623,.5338,-1.6095;3.0677,-.1366,-1.0667;-4.0826,-.3234,-.2172;-3.4246,-1.0027,-.4355;1.8675,2.4665,.264;2.2343,1.9622,-.4912;.9814,2.7323,-.0265;3.1458,-1.5204,.3715;3.8422,-2.1644,.5328;2.3366,-2.0185,.1627;-.8465,2.4356,-.8543;-.6813,1.5429,-1.2055;-1.1292,2.9771,-1.5983; 0.7418229 0.4536430 0.3678727 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.52D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.512115022646 -936.512115023 1 9.336466132064e+02 -4.137989241096e+03 1.309136769755e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT73.300S Fri May 5 10:38:36 2023 -24.67192 -24.66855 -24.66473 -19.17255 -19.16824 -19.16816 -19.15186 -19.14319 -19.14020 -19.12932 -19.12068 -6.88789 -1.22559 -1.18343 -1.18114 -1.07562 -1.05780 -1.05759 -1.04413 -1.03314 -1.02586 -1.02098 -1.00528 -0.61355 -0.59747 -0.58601 -0.58424 -0.57212 -0.55608 -0.55125 -0.54958 -0.53728 -0.53158 -0.52479 -0.51818 -0.45849 -0.45036 -0.44651 -0.44253 -0.43581 -0.43065 -0.42148 -0.41477 -0.41080 -0.40784 -0.39721 -0.39466 -0.38698 -0.38130 -0.36090 -0.35874 -0.34782 -0.34347 -0.33846 -0.32664 -0.31344 -0.02177 -0.00776 0.00792 0.03354 0.04723 0.05141 0.07229 0.07994 0.08256 0.09055 0.09921 0.10894 0.12321 0.12612 0.13233 0.13643 0.13834 0.14736 0.15428 0.15594 0.16199 0.16304 0.17225 0.18101 0.18496 0.19503 0.19709 0.20832 0.21136 0.21410 0.21626 0.22195 0.22367 0.23181 0.23399 0.23896 0.24355 0.25344 0.25711 0.26364 0.26643 0.26914 0.27405 0.27514 0.28665 0.28976 0.29553 0.30273 0.30772 0.31235 0.32107 0.33932 0.34847 0.35590 0.37120 0.38096 0.38352 0.39243 0.40774 0.42102 0.43414 0.44325 0.44822 0.47114 0.48140 0.48694 0.49768 0.50103 0.51988 0.52761 0.53069 0.53941 0.54084 0.54838 0.55805 0.56506 0.57400 0.59213 0.60695 0.61535 0.61932 0.63023 0.63495 0.64257 0.66439 0.67875 0.68807 0.77667 0.90471 0.91561 0.94430 0.94961 0.95870 0.96160 0.97047 0.98197 0.98616 1.00016 1.00176 1.00887 1.01912 1.02189 1.03149 1.03753 1.04818 1.05010 1.05749 1.06282 1.07312 1.09917 1.11527 1.12423 1.14788 1.18072 1.21716 1.24051 1.24632 1.25570 1.25841 1.27905 1.28214 1.29434 1.29699 1.31266 1.32488 1.33669 1.34757 1.35001 1.36090 1.36474 1.37331 1.38282 1.38604 1.39605 1.41974 1.42166 1.44712 1.45706 1.46656 1.47445 1.48865 1.49944 1.51090 1.52356 1.53389 1.54519 1.55980 1.57522 1.58529 1.60295 1.61890 1.62383 1.64141 1.66112 1.68955 1.70835 1.72068 1.72949 1.74280 1.75168 1.75820 1.78087 1.79788 1.83370 1.87430 1.96034 1.97131 1.99741 2.00398 2.02076 2.06942 2.10428 2.11095 2.14591 2.16733 2.18317 2.20241 2.22813 2.24137 2.25829 2.26960 2.29277 2.30047 2.35263 2.37179 2.38795 2.40597 2.43831 2.46158 2.47061 2.47595 2.58556 2.62519 2.64404 2.64958 2.66105 2.68088 2.72178 2.73539 2.74592 2.80230 2.84027 2.86134 2.90693 3.04892 3.05353 3.08372 3.09425 3.10530 3.11758 3.12166 3.13004 3.14076 3.15385 3.16158 3.18181 3.19884 3.21740 3.23474 3.27042 3.28931 3.29262 3.29387 3.31808 3.32244 3.34131 3.35391 3.45105 3.60812 3.66761 3.67720 3.68764 3.70029 3.70770 3.72515 3.76551 3.78341 3.79324 3.80664 3.81928 3.82601 3.83074 3.86071 3.87049 3.88048 3.88548 3.89669 3.90048 3.90649 3.92081 3.92293 3.94101 3.96008 4.06543 4.22142 4.23405 4.37997 4.63607 4.66408 4.94686 4.96222 4.98795 4.99302 5.01428 5.03394 5.05279 5.09283 5.32670 5.34789 5.36839 5.37567 5.38723 5.41555 5.44999 5.56214 5.61599 5.61930 5.62616 5.63778 5.64556 5.66912 5.68491 5.81768 6.30913 6.31667 6.39234 6.41969 6.43447 6.45590 6.51563 6.63993 6.70353 14.54662 49.85324 49.86739 49.87949 49.89454 49.90878 49.92507 49.94692 49.96617 66.81731 66.83176 66.83865 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.982668 -0.390627 -0.438540 -0.365839 -0.903778 0.568936 0.532882 0.265822 0.287169 -0.680892 0.339050 -0.698067 0.396273 0.379547 0.339107 -0.570025 0.326287 -0.604092 0.299242 -0.640199 0.338272 0.327467 -0.667646 0.322840 0.293198 -0.611903 0.274716 0.298131 -0.00000 -1.3854 -1.3735 -1.2136 2.2976 -59.1797 -72.5222 -81.7517 -12.4932 4.5831 -8.8681 11.9715 -1.3710 -10.6005 -12.4932 4.5831 -8.8681 -39.2042 -6.3791 -21.5825 -5.9980 -78.2199 20.6673 -11.4303 0.4123 -18.3494 5.3387 -1480.4472 -1015.7952 -572.0683 -36.7937 31.6355 -143.8675 -76.5326 30.5087 -27.6556 -437.8731 -497.3845 -237.8429 -31.9229 32.8457 -21.9828 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-064 LAMSABHI 05-May-2023 0 Wavefunction 8h2O-BF3/ CONF18 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.512115 RMSD=3.262e-09 Dipole=-0.1007191,-0.8917281,-0.1084807 Quadrupole=14.8508656,-8.2978027,-6.5530628,4.813521,-2.0151225,-4.3746996 PG=C01 [X(B1F3H16O8)] 0 0.4635287851 -1.1481990394 0.1063074352 0 1.7942275157 -1.1978227753 -0.3238460358 0 -0.3514966581 -0.6793912862 -0.9788424839 0 -0.0027772839 -2.3936326236 0.5186300212 0 0.3738928414 -0.1951347097 1.2433004285 0 0.7970778138 0.7610600112 1.0769082518 0 -0.567809046 -0.1058370841 1.6462907464 0 0.4410055984 0.5143699613 -2.4384930273 0 -2.5702330029 -3.4023096043 2.4462382374 0 -2.0203094759 -0.0055899275 2.0821870098 0 -2.4926534512 0.4050899522 1.3369048387 0 1.3230530411 2.0568726587 0.7909614658 0 0.6437015659 2.5330913135 0.2418397474 0 -2.3530220455 -0.9255601704 2.1423442763 0 2.1059990766 1.9590590459 0.221690837 0 0.7701642525 1.3718593587 -2.7405767977 0 1.6915542683 1.3869926387 -2.4361993778 0 -2.4593635256 -2.6896780989 1.8104107708 0 -1.621143654 -2.8546846866 1.349593537 0 -0.5363446093 3.0065179292 -0.8865565807 0 -0.166475875 2.5760886052 -1.6848119293 0 -1.374076923 2.5454700875 -0.7259370934 0 3.1545882943 1.0410557403 -1.1212225085 0 4.1040968714 1.0740860843 -1.2733878386 0 2.9355180874 0.1269298671 -0.8702259431 0 -2.5660640484 0.915910664 -0.5300587121 0 -1.9272717728 0.254649282 -0.8497566314 0 -3.3520145382 0.828470099 -1.0789607454 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4635,-1.1482,.1063;1.7942,-1.1978,-.3238;-.3515,-.6794,-.9788;-.0028,-2.3936,.5186;.3739,-.1951,1.2433;.7971,.7611,1.0769;-.5678,-.1058,1.6463;.441,.5144,-2.4385;-2.5702,-3.4023,2.4462;-2.0203,-.0056,2.0822;-2.4927,.4051,1.3369;1.3231,2.0569,.791;.6437,2.5331,.2418;-2.353,-.9256,2.1423;2.106,1.9591,.2217;.7702,1.3719,-2.7406;1.6916,1.387,-2.4362;-2.4594,-2.6897,1.8104;-1.6211,-2.8547,1.3496;-.5363,3.0065,-.8866;-.1665,2.5761,-1.6848;-1.3741,2.5455,-.7259;3.1546,1.0411,-1.1212;4.1041,1.0741,-1.2734;2.9355,.1269,-.8702;-2.5661,.9159,-.5301;-1.9273,.2546,-.8498;-3.352,.8285,-1.079; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF1 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 8h2O-BF3/ CONF18 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 958.7247257118 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0309826000 0.000000 1.399376 0.000000 1.435826 2.302591 0.000000 1.392320 2.317100 2.302749 0.000000 1.486311 2.340658 2.387177 2.345298 0.000000 2.167623 2.606462 2.760477 3.302049 1.058811 0.000000 2.126435 3.263907 2.695752 2.612449 1.028191 1.714241 0.000000 3.039844 3.038839 2.045411 4.171091 3.750134 3.541989 4.252978 0.000000 4.445222 5.619755 4.905941 3.365254 4.516736 5.526979 3.939080 6.947556 0.000000 3.373293 4.664880 3.550894 3.495410 2.543986 3.088043 1.519807 5.173488 3.460152 0.000000 3.558945 4.868755 3.335167 3.834306 2.930208 3.319133 2.015389 4.782460 3.966476 0.973248 0.000000 3.388217 3.472441 3.663804 4.651773 2.485368 1.427426 2.997376 3.686014 6.906540 4.135104 4.193573 0.000000 3.688188 3.945051 3.577783 4.976661 2.918722 1.964932 3.225552 3.361622 7.100544 4.114454 3.945159 0.994906 0.000000 3.482524 4.832794 3.715980 3.211750 2.962746 3.728669 2.026080 5.555543 2.504759 0.980134 1.561685 4.922872 4.955254 0.000000 3.516543 3.218806 3.800261 4.845723 2.946936 1.969739 3.666406 3.454838 7.453860 4.934340 4.980575 0.972955 1.571061 5.647372 0.000000 3.814377 3.673222 2.927364 5.039722 4.299277 3.866134 4.818544 0.966896 7.800897 5.739613 5.310977 3.639600 3.203008 6.235010 3.302164 0.000000 3.794678 3.339738 3.250829 5.088704 4.216406 3.678832 4.898978 1.524909 8.058439 6.011076 5.719095 3.316489 3.095712 6.532194 2.750165 0.970481 0.000000 3.717987 4.987356 4.032901 2.791264 3.817290 4.801045 3.206423 6.060631 0.961464 2.733306 3.130959 6.154323 6.274293 1.798221 6.706514 6.901987 7.202990 0.000000 2.967105 4.148536 3.430090 1.876747 3.326361 4.358413 2.958666 5.472896 1.550256 2.968732 3.374288 5.753587 5.948510 2.210344 6.191598 6.349135 6.580123 0.970666 0.000000 4.387163 4.839906 3.691695 5.605432 3.951633 3.267306 4.012862 3.094272 7.504485 4.482007 3.941872 2.678293 1.699976 5.285432 3.050797 2.795794 3.160346 6.589255 6.366385 0.000000 4.180351 4.465310 3.336282 5.438757 4.067618 3.442363 4.295351 2.277664 7.654075 4.928696 4.388064 2.935598 2.090508 5.629356 3.029789 1.855290 2.330409 6.723259 6.388816 0.979430 0.000000 4.208636 4.920576 3.392545 5.274860 3.800554 3.338905 3.647871 3.217567 6.846135 3.848517 3.176123 3.132765 2.237895 4.607974 3.654149 3.167634 3.696642 5.917574 5.790556 0.969618 1.542297 0.000000 3.679873 2.738424 3.908048 4.945216 3.853752 3.235434 4.778152 3.062047 8.077367 6.175505 6.191783 2.835992 3.223145 6.697180 1.935377 2.901244 1.997324 7.350463 6.639981 4.188209 3.701814 4.788353 0.000000 4.482839 3.376195 4.797265 5.665935 4.675368 4.069183 5.634132 3.884455 8.855530 7.066395 7.125889 3.600224 4.049561 7.573651 2.647798 3.654643 2.696368 8.170358 7.422510 5.041590 4.545665 5.698689 0.962191 0.000000 2.947932 1.831951 3.386210 4.112874 3.336562 2.960807 4.319761 2.971896 7.332650 5.770141 5.866332 3.014012 3.504101 6.176728 2.288467 3.120388 2.363784 6.650101 5.880543 4.510668 4.035380 4.943963 0.972943 1.557312 0.000000 3.720745 4.850004 2.765991 4.315468 3.608680 3.730556 3.126258 3.584107 5.244558 2.823267 1.936977 4.262877 3.676098 3.252405 4.845767 4.027989 4.688561 4.299936 4.317795 2.935556 3.138100 2.028464 5.752478 6.713315 5.568268 0.000000 2.932229 4.029369 1.836345 3.548177 3.143016 3.374992 2.865020 2.863612 4.964910 2.944940 2.263576 4.062582 3.604551 3.244507 4.507803 3.478436 4.110341 4.003583 3.820839 3.083636 3.030973 2.359919 5.149508 6.101504 4.864510 0.973411 0.000000 4.457629 5.582102 3.359580 4.914431 4.508109 4.676247 4.006461 4.041533 5.562167 3.530149 2.598876 5.182841 4.540484 3.801502 5.723621 4.477566 5.252774 4.639252 4.739137 3.564956 3.683596 2.642906 6.510212 7.462689 6.329992 0.962630 1.552964 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4724,-1.2123,-.2241;.5521,-2.1655,-.2246;-.1782,-.2231,-1.2224;-1.7158,-1.7763,-.4971;-.514,-.5698,1.1155;.4086,-.1945,1.4748;-1.2547,.1352,1.223;1.7529,.1499,-1.784;-4.8905,-.7873,.0203;-2.329,1.2102,1.2125;-2.0183,1.8888,.5879;1.6582,.3526,1.8952;1.7809,1.2101,1.4059;-3.1205,.8033,.8019;2.3744,-.2325,1.5929;2.623,.5338,-1.6095;3.0677,-.1366,-1.0667;-4.0826,-.3234,-.2172;-3.4246,-1.0027,-.4355;1.8675,2.4665,.264;2.2343,1.9622,-.4912;.9814,2.7323,-.0265;3.1458,-1.5204,.3715;3.8422,-2.1644,.5328;2.3366,-2.0185,.1627;-.8465,2.4356,-.8543;-.6813,1.5429,-1.2055;-1.1292,2.9771,-1.5983; 0.7418229 0.4536430 0.3678727 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.52D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.512115022646 -936.512115023 1 9.336466132064e+02 -4.137989241096e+03 1.309136769755e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.1727 172.86 0.0196 0.000 56 57 0.69067 -936.248524046 2 Singlet-A 7.4895 165.54 0.0332 0.000 55 57 0.65223 55 58 0.13474 56 58 0.18507 3 Singlet-A 7.6922 161.18 0.0029 0.000 55 57 -0.20076 56 58 0.65327 56 59 0.12848 4 Singlet-A 7.8249 158.45 0.0369 0.000 53 57 0.11864 53 58 -0.12256 54 57 0.63523 54 58 -0.19169 5 Singlet-A 7.9530 155.90 0.0489 0.000 52 57 -0.13994 52 58 0.14728 52 59 -0.11852 53 57 0.55109 54 57 -0.15981 54 58 -0.15700 55 58 -0.23625 6 Singlet-A 7.9894 155.19 0.0377 0.000 51 57 0.14767 52 57 0.52300 52 58 -0.25902 52 59 0.16376 53 57 0.16037 53 58 0.11024 54 59 -0.12260 55 58 -0.16083 7 Singlet-A 8.0233 154.53 0.0014 0.000 53 57 0.23987 55 57 -0.11879 55 58 0.61441 55 59 0.10015 8 Singlet-A 8.1684 151.79 0.0257 0.000 50 57 0.36851 51 57 0.45445 51 58 -0.22291 51 59 -0.14452 53 58 -0.12055 9 Singlet-A 8.1992 151.21 0.0478 0.000 50 57 0.32715 50 58 0.30069 51 57 -0.26426 53 57 0.10719 56 58 -0.10058 56 59 0.40929 10 Singlet-A 8.2254 150.73 0.0257 0.000 50 57 -0.19671 50 58 -0.21867 51 57 0.27372 53 57 -0.13620 56 59 0.53546 11 Singlet-A 8.3957 147.68 0.0023 0.000 53 57 0.21272 53 58 -0.15482 54 57 0.13774 54 58 0.60114 12 Singlet-A 8.4714 146.36 0.0040 0.000 50 57 0.10235 52 57 -0.27261 52 59 0.16146 53 58 0.53870 54 57 0.14311 54 59 -0.22609 13 Singlet-A 8.5566 144.90 0.0021 0.000 52 57 0.29504 52 58 0.37948 52 59 -0.25036 53 58 0.28906 53 59 0.14372 54 58 0.20809 54 59 0.13753 55 59 0.13139 14 Singlet-A 8.5839 144.44 0.0039 0.000 55 58 -0.10658 55 59 0.66253 15 Singlet-A 8.7245 142.11 0.0021 0.000 51 57 0.10778 52 58 -0.23438 52 59 0.16867 53 58 0.13882 53 59 0.12073 54 59 0.58830 16 Singlet-A 8.7683 141.40 0.0091 0.000 56 60 0.66696 17 Singlet-A 8.8482 140.12 0.0035 0.000 48 57 0.17537 50 57 -0.36687 50 58 0.47100 50 59 0.10422 51 57 0.19380 52 58 0.12366 18 Singlet-A 8.8825 139.58 0.0021 0.000 50 57 0.16154 51 58 0.20164 52 58 0.40013 52 59 0.45589 53 59 -0.12600 19 Singlet-A 8.9371 138.73 0.0058 0.000 48 57 0.16384 49 57 -0.10647 50 57 0.12393 50 58 0.12896 51 57 0.17998 51 58 0.51002 51 59 0.11374 52 58 -0.12459 52 59 -0.12507 53 59 0.21882 54 59 -0.14253 20 Singlet-A 8.9787 138.09 0.0079 0.000 49 57 0.43804 51 58 0.19780 52 59 -0.18935 53 59 -0.40280 54 59 0.10471 55 60 -0.11758 56 62 -0.12043 PT5142.700S Fri May 5 10:49:21 2023 -24.67192 -24.66855 -24.66473 -19.17255 -19.16824 -19.16816 -19.15186 -19.14319 -19.14020 -19.12932 -19.12068 -6.88789 -1.22559 -1.18343 -1.18114 -1.07562 -1.05780 -1.05759 -1.04413 -1.03314 -1.02586 -1.02098 -1.00528 -0.61355 -0.59747 -0.58601 -0.58424 -0.57212 -0.55608 -0.55125 -0.54958 -0.53728 -0.53158 -0.52479 -0.51818 -0.45849 -0.45036 -0.44651 -0.44253 -0.43581 -0.43065 -0.42148 -0.41477 -0.41080 -0.40784 -0.39721 -0.39466 -0.38698 -0.38130 -0.36090 -0.35874 -0.34782 -0.34347 -0.33846 -0.32664 -0.31344 -0.02177 -0.00776 0.00792 0.03354 0.04723 0.05141 0.07229 0.07994 0.08256 0.09055 0.09921 0.10894 0.12321 0.12612 0.13233 0.13643 0.13834 0.14736 0.15428 0.15594 0.16199 0.16304 0.17225 0.18101 0.18496 0.19503 0.19709 0.20832 0.21136 0.21410 0.21626 0.22195 0.22367 0.23181 0.23399 0.23896 0.24355 0.25344 0.25711 0.26364 0.26643 0.26914 0.27405 0.27514 0.28665 0.28976 0.29553 0.30273 0.30772 0.31235 0.32107 0.33932 0.34847 0.35590 0.37120 0.38096 0.38352 0.39243 0.40774 0.42102 0.43414 0.44325 0.44822 0.47114 0.48140 0.48694 0.49768 0.50103 0.51988 0.52761 0.53069 0.53941 0.54084 0.54838 0.55805 0.56506 0.57400 0.59213 0.60695 0.61535 0.61932 0.63023 0.63495 0.64257 0.66439 0.67875 0.68807 0.77667 0.90471 0.91561 0.94430 0.94961 0.95870 0.96160 0.97047 0.98197 0.98616 1.00016 1.00176 1.00887 1.01912 1.02189 1.03149 1.03753 1.04818 1.05010 1.05749 1.06282 1.07312 1.09917 1.11527 1.12423 1.14788 1.18072 1.21716 1.24051 1.24632 1.25570 1.25841 1.27905 1.28214 1.29434 1.29699 1.31266 1.32488 1.33669 1.34757 1.35001 1.36090 1.36474 1.37331 1.38282 1.38604 1.39605 1.41974 1.42166 1.44712 1.45706 1.46656 1.47445 1.48865 1.49944 1.51090 1.52356 1.53389 1.54519 1.55980 1.57522 1.58529 1.60295 1.61890 1.62383 1.64141 1.66112 1.68955 1.70835 1.72068 1.72949 1.74280 1.75168 1.75820 1.78087 1.79788 1.83370 1.87430 1.96034 1.97131 1.99741 2.00398 2.02076 2.06942 2.10428 2.11095 2.14591 2.16733 2.18317 2.20241 2.22813 2.24137 2.25829 2.26960 2.29277 2.30047 2.35263 2.37179 2.38795 2.40597 2.43831 2.46158 2.47061 2.47595 2.58556 2.62519 2.64404 2.64958 2.66105 2.68088 2.72178 2.73539 2.74592 2.80230 2.84027 2.86134 2.90693 3.04892 3.05353 3.08372 3.09425 3.10530 3.11758 3.12166 3.13004 3.14076 3.15385 3.16158 3.18181 3.19884 3.21740 3.23474 3.27042 3.28931 3.29262 3.29387 3.31808 3.32244 3.34131 3.35391 3.45105 3.60812 3.66761 3.67720 3.68764 3.70029 3.70770 3.72515 3.76551 3.78341 3.79324 3.80664 3.81928 3.82601 3.83074 3.86071 3.87049 3.88048 3.88548 3.89669 3.90048 3.90649 3.92081 3.92293 3.94101 3.96008 4.06543 4.22142 4.23405 4.37997 4.63607 4.66408 4.94686 4.96222 4.98795 4.99302 5.01428 5.03394 5.05279 5.09283 5.32670 5.34789 5.36839 5.37567 5.38723 5.41555 5.44999 5.56214 5.61599 5.61930 5.62616 5.63778 5.64556 5.66912 5.68491 5.81768 6.30913 6.31667 6.39234 6.41969 6.43447 6.45590 6.51563 6.63993 6.70353 14.54662 49.85324 49.86739 49.87949 49.89454 49.90878 49.92507 49.94692 49.96617 66.81731 66.83176 66.83865 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.982668 -0.390627 -0.438540 -0.365839 -0.903778 0.568936 0.532882 0.265822 0.287169 -0.680892 0.339050 -0.698067 0.396273 0.379547 0.339107 -0.570025 0.326287 -0.604092 0.299242 -0.640199 0.338272 0.327467 -0.667646 0.322840 0.293198 -0.611903 0.274716 0.298131 -0.00000 -1.3854 -1.3735 -1.2136 2.2976 -59.1797 -72.5222 -81.7517 -12.4932 4.5831 -8.8681 11.9715 -1.3710 -10.6005 -12.4932 4.5831 -8.8681 -39.2042 -6.3791 -21.5825 -5.9980 -78.2199 20.6673 -11.4303 0.4123 -18.3494 5.3387 -1480.4472 -1015.7952 -572.0683 -36.7937 31.6355 -143.8675 -76.5326 30.5087 -27.6556 -437.8731 -497.3845 -237.8429 -31.9229 32.8457 -21.9828 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-064 LAMSABHI 05-May-2023 0 Electronic spectrum 8h2O-BF3/CONF18 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.512115 RMSD=3.262e-09 PG=C01 [X(B1F3H16O8)] 0 0.4635287851 -1.1481990394 0.1063074352 0 1.7942275157 -1.1978227753 -0.3238460358 0 -0.3514966581 -0.6793912862 -0.9788424839 0 -0.0027772839 -2.3936326236 0.5186300212 0 0.3738928414 -0.1951347097 1.2433004285 0 0.7970778138 0.7610600112 1.0769082518 0 -0.567809046 -0.1058370841 1.6462907464 0 0.4410055984 0.5143699613 -2.4384930273 0 -2.5702330029 -3.4023096043 2.4462382374 0 -2.0203094759 -0.0055899275 2.0821870098 0 -2.4926534512 0.4050899522 1.3369048387 0 1.3230530411 2.0568726587 0.7909614658 0 0.6437015659 2.5330913135 0.2418397474 0 -2.3530220455 -0.9255601704 2.1423442763 0 2.1059990766 1.9590590459 0.221690837 0 0.7701642525 1.3718593587 -2.7405767977 0 1.6915542683 1.3869926387 -2.4361993778 0 -2.4593635256 -2.6896780989 1.8104107708 0 -1.621143654 -2.8546846866 1.349593537 0 -0.5363446093 3.0065179292 -0.8865565807 0 -0.166475875 2.5760886052 -1.6848119293 0 -1.374076923 2.5454700875 -0.7259370934 0 3.1545882943 1.0410557403 -1.1212225085 0 4.1040968714 1.0740860843 -1.2733878386 0 2.9355180874 0.1269298671 -0.8702259431 0 -2.5660640484 0.915910664 -0.5300587121 0 -1.9272717728 0.254649282 -0.8497566314 0 -3.3520145382 0.828470099 -1.0789607454 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4635,-1.1482,.1063;1.7942,-1.1978,-.3238;-.3515,-.6794,-.9788;-.0028,-2.3936,.5186;.3739,-.1951,1.2433;.7971,.7611,1.0769;-.5678,-.1058,1.6463;.441,.5144,-2.4385;-2.5702,-3.4023,2.4462;-2.0203,-.0056,2.0822;-2.4927,.4051,1.3369;1.3231,2.0569,.791;.6437,2.5331,.2418;-2.353,-.9256,2.1423;2.106,1.9591,.2217;.7702,1.3719,-2.7406;1.6916,1.387,-2.4362;-2.4594,-2.6897,1.8104;-1.6211,-2.8547,1.3496;-.5363,3.0065,-.8866;-.1665,2.5761,-1.6848;-1.3741,2.5455,-.7259;3.1546,1.0411,-1.1212;4.1041,1.0741,-1.2734;2.9355,.1269,-.8702;-2.5661,.9159,-.5301;-1.9273,.2546,-.8498;-3.352,.8285,-1.079; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF1 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 8h2O-BF3/ CONF18 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 684 A 612 A 612 872 684 56 56 958.7247257118 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0309826000 0.000000 1.399376 0.000000 1.435826 2.302591 0.000000 1.392320 2.317100 2.302749 0.000000 1.486311 2.340658 2.387177 2.345298 0.000000 2.167623 2.606462 2.760477 3.302049 1.058811 0.000000 2.126435 3.263907 2.695752 2.612449 1.028191 1.714241 0.000000 3.039844 3.038839 2.045411 4.171091 3.750134 3.541989 4.252978 0.000000 4.445222 5.619755 4.905941 3.365254 4.516736 5.526979 3.939080 6.947556 0.000000 3.373293 4.664880 3.550894 3.495410 2.543986 3.088043 1.519807 5.173488 3.460152 0.000000 3.558945 4.868755 3.335167 3.834306 2.930208 3.319133 2.015389 4.782460 3.966476 0.973248 0.000000 3.388217 3.472441 3.663804 4.651773 2.485368 1.427426 2.997376 3.686014 6.906540 4.135104 4.193573 0.000000 3.688188 3.945051 3.577783 4.976661 2.918722 1.964932 3.225552 3.361622 7.100544 4.114454 3.945159 0.994906 0.000000 3.482524 4.832794 3.715980 3.211750 2.962746 3.728669 2.026080 5.555543 2.504759 0.980134 1.561685 4.922872 4.955254 0.000000 3.516543 3.218806 3.800261 4.845723 2.946936 1.969739 3.666406 3.454838 7.453860 4.934340 4.980575 0.972955 1.571061 5.647372 0.000000 3.814377 3.673222 2.927364 5.039722 4.299277 3.866134 4.818544 0.966896 7.800897 5.739613 5.310977 3.639600 3.203008 6.235010 3.302164 0.000000 3.794678 3.339738 3.250829 5.088704 4.216406 3.678832 4.898978 1.524909 8.058439 6.011076 5.719095 3.316489 3.095712 6.532194 2.750165 0.970481 0.000000 3.717987 4.987356 4.032901 2.791264 3.817290 4.801045 3.206423 6.060631 0.961464 2.733306 3.130959 6.154323 6.274293 1.798221 6.706514 6.901987 7.202990 0.000000 2.967105 4.148536 3.430090 1.876747 3.326361 4.358413 2.958666 5.472896 1.550256 2.968732 3.374288 5.753587 5.948510 2.210344 6.191598 6.349135 6.580123 0.970666 0.000000 4.387163 4.839906 3.691695 5.605432 3.951633 3.267306 4.012862 3.094272 7.504485 4.482007 3.941872 2.678293 1.699976 5.285432 3.050797 2.795794 3.160346 6.589255 6.366385 0.000000 4.180351 4.465310 3.336282 5.438757 4.067618 3.442363 4.295351 2.277664 7.654075 4.928696 4.388064 2.935598 2.090508 5.629356 3.029789 1.855290 2.330409 6.723259 6.388816 0.979430 0.000000 4.208636 4.920576 3.392545 5.274860 3.800554 3.338905 3.647871 3.217567 6.846135 3.848517 3.176123 3.132765 2.237895 4.607974 3.654149 3.167634 3.696642 5.917574 5.790556 0.969618 1.542297 0.000000 3.679873 2.738424 3.908048 4.945216 3.853752 3.235434 4.778152 3.062047 8.077367 6.175505 6.191783 2.835992 3.223145 6.697180 1.935377 2.901244 1.997324 7.350463 6.639981 4.188209 3.701814 4.788353 0.000000 4.482839 3.376195 4.797265 5.665935 4.675368 4.069183 5.634132 3.884455 8.855530 7.066395 7.125889 3.600224 4.049561 7.573651 2.647798 3.654643 2.696368 8.170358 7.422510 5.041590 4.545665 5.698689 0.962191 0.000000 2.947932 1.831951 3.386210 4.112874 3.336562 2.960807 4.319761 2.971896 7.332650 5.770141 5.866332 3.014012 3.504101 6.176728 2.288467 3.120388 2.363784 6.650101 5.880543 4.510668 4.035380 4.943963 0.972943 1.557312 0.000000 3.720745 4.850004 2.765991 4.315468 3.608680 3.730556 3.126258 3.584107 5.244558 2.823267 1.936977 4.262877 3.676098 3.252405 4.845767 4.027989 4.688561 4.299936 4.317795 2.935556 3.138100 2.028464 5.752478 6.713315 5.568268 0.000000 2.932229 4.029369 1.836345 3.548177 3.143016 3.374992 2.865020 2.863612 4.964910 2.944940 2.263576 4.062582 3.604551 3.244507 4.507803 3.478436 4.110341 4.003583 3.820839 3.083636 3.030973 2.359919 5.149508 6.101504 4.864510 0.973411 0.000000 4.457629 5.582102 3.359580 4.914431 4.508109 4.676247 4.006461 4.041533 5.562167 3.530149 2.598876 5.182841 4.540484 3.801502 5.723621 4.477566 5.252774 4.639252 4.739137 3.564956 3.683596 2.642906 6.510212 7.462689 6.329992 0.962630 1.552964 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4724,-1.2123,-.2241;.5521,-2.1655,-.2246;-.1782,-.2231,-1.2224;-1.7158,-1.7763,-.4971;-.514,-.5698,1.1155;.4086,-.1945,1.4748;-1.2547,.1352,1.223;1.7529,.1499,-1.784;-4.8905,-.7873,.0203;-2.329,1.2102,1.2125;-2.0183,1.8888,.5879;1.6582,.3526,1.8952;1.7809,1.2101,1.4059;-3.1205,.8033,.8019;2.3744,-.2325,1.5929;2.623,.5338,-1.6095;3.0677,-.1366,-1.0667;-4.0826,-.3234,-.2172;-3.4246,-1.0027,-.4355;1.8675,2.4665,.264;2.2343,1.9622,-.4912;.9814,2.7323,-.0265;3.1458,-1.5204,.3715;3.8422,-2.1644,.5328;2.3366,-2.0185,.1627;-.8465,2.4356,-.8543;-.6813,1.5429,-1.2055;-1.1292,2.9771,-1.5983; 0.7418229 0.4536430 0.3678727 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 612 RedAO= T EigKep= 3.55D-05 NBF= 612 NBsUse= 612 1.00D-06 EigRej= -1.00D+00 NBFU= 612 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 677 677 677 677 677 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.518475455536 -936.560298502985 -0.041823047449 -936.560528672659 -0.000230169674 -936.560844983716 -0.000316311057 -936.560864969846 -0.000019986131 -936.560866312455 -0.000001342609 -936.560866406333 -0.000000093878 -936.560866421459 -0.000000015125 -936.560866421666 -0.000000000208 -936.560866421817 -0.000000000151 -936.560866422 10 9.335066371438e+02 -4.138259175860e+03 1.309497929183e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414629834 LenY= 1414161294 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT2574S Fri May 5 10:54:43 2023 -24.66762 -24.66510 -24.66151 -19.16847 -19.16555 -19.16543 -19.15007 -19.14217 -19.13888 -19.12812 -19.12015 -6.87566 -1.22002 -1.17858 -1.17620 -1.07133 -1.05408 -1.05375 -1.04108 -1.03046 -1.02305 -1.01816 -1.00303 -0.60831 -0.59307 -0.58201 -0.58012 -0.56869 -0.55312 -0.54858 -0.54555 -0.53428 -0.52933 -0.52015 -0.51392 -0.45645 -0.44834 -0.44369 -0.44000 -0.43402 -0.42869 -0.41945 -0.41265 -0.40964 -0.40667 -0.39586 -0.39254 -0.38595 -0.37975 -0.35891 -0.35711 -0.34670 -0.34239 -0.33769 -0.32603 -0.31340 -0.02088 -0.00702 0.00799 0.03286 0.04664 0.05083 0.07158 0.07915 0.08135 0.08984 0.09866 0.10824 0.12262 0.12566 0.13046 0.13611 0.13748 0.14570 0.15261 0.15426 0.16155 0.16173 0.16890 0.17918 0.18210 0.19243 0.19280 0.20318 0.20574 0.20879 0.21443 0.21738 0.22010 0.22664 0.23179 0.23419 0.23909 0.24808 0.25032 0.25629 0.25856 0.26207 0.26864 0.27103 0.27982 0.28428 0.28673 0.28812 0.29778 0.30398 0.30701 0.32695 0.33925 0.34609 0.35592 0.37440 0.37581 0.37771 0.38110 0.40278 0.40805 0.41110 0.42599 0.43172 0.43993 0.44290 0.46311 0.47066 0.47742 0.48612 0.49528 0.49960 0.50561 0.51820 0.52106 0.52370 0.52537 0.54361 0.54798 0.55117 0.55910 0.56667 0.57888 0.59545 0.60279 0.60653 0.61474 0.62315 0.63658 0.64801 0.65246 0.67485 0.67745 0.68536 0.69619 0.69985 0.71395 0.72115 0.72934 0.73479 0.74315 0.75473 0.76231 0.77128 0.79546 0.79829 0.80671 0.81797 0.82350 0.83219 0.84051 0.84956 0.85139 0.85716 0.88472 0.89206 0.89753 0.90264 0.91202 0.92095 0.92605 0.92746 0.93796 0.94067 0.95006 0.95370 0.95928 0.96894 0.97961 0.98329 0.98847 0.99926 1.00662 1.01407 1.02502 1.02665 1.03503 1.04213 1.05389 1.06161 1.06894 1.07751 1.08128 1.08913 1.09393 1.10738 1.12239 1.12860 1.14171 1.14291 1.14358 1.14925 1.15850 1.16853 1.18064 1.18403 1.19357 1.21020 1.21952 1.23040 1.24024 1.24795 1.25761 1.26485 1.26935 1.28292 1.28434 1.29642 1.29882 1.30472 1.31270 1.32969 1.33137 1.33777 1.34749 1.35153 1.36554 1.37244 1.38422 1.39162 1.39690 1.41246 1.41592 1.42903 1.43839 1.44409 1.45953 1.46696 1.47284 1.48067 1.48980 1.50409 1.51350 1.52176 1.53724 1.55323 1.55737 1.57889 1.58855 1.59450 1.60066 1.61402 1.62852 1.63352 1.64195 1.66555 1.67459 1.68548 1.69749 1.72456 1.74554 1.76120 1.78288 1.78502 1.80005 1.81355 1.82767 1.84785 1.85373 1.86699 1.90272 1.91155 1.91575 1.94925 1.97001 1.98501 1.99449 2.02916 2.04997 2.05917 2.06703 2.08711 2.09911 2.13439 2.14918 2.16825 2.18856 2.21607 2.27368 2.28274 2.30267 2.33454 2.34443 2.37870 2.41102 2.55015 2.56011 2.62805 2.63518 2.66367 2.68389 2.70365 2.73198 2.74508 2.75428 2.76117 2.77941 2.79193 2.80162 2.81890 2.83080 2.85083 2.90340 2.93284 2.96206 2.98766 3.03513 3.08237 3.11998 3.13602 3.15916 3.17587 3.18428 3.19709 3.20786 3.21034 3.23406 3.24919 3.25409 3.29635 3.30637 3.32173 3.34091 3.34819 3.35859 3.37806 3.38634 3.39387 3.40123 3.41535 3.42509 3.43256 3.43845 3.44867 3.45200 3.46066 3.47021 3.48626 3.49325 3.49925 3.50459 3.50960 3.51461 3.54117 3.55543 3.56339 3.59233 3.61931 3.68891 3.70640 3.72896 3.75452 3.77466 3.81727 3.87265 3.89073 3.90627 3.93565 3.98391 4.00296 4.02142 4.04846 4.06888 4.08519 4.09854 4.12487 4.14589 4.17028 4.18678 4.19340 4.21844 4.24559 4.27311 4.27426 4.29656 4.32233 4.32440 4.33454 4.34915 4.36298 4.36864 4.38404 4.42977 4.60815 4.61222 4.61627 4.64042 4.65065 4.65983 4.66919 4.69498 4.70034 4.70995 4.71232 4.72165 4.73482 4.75835 4.76706 4.78450 4.80607 4.81048 4.82191 4.83108 4.83981 4.86224 4.86690 4.90339 4.91740 4.93350 4.94512 4.95776 4.99912 5.02823 5.03632 5.04274 5.05475 5.06176 5.06604 5.07995 5.08688 5.10129 5.13276 5.14589 5.15527 5.17050 5.17568 5.18852 5.19822 5.21074 5.21432 5.23599 5.23974 5.25251 5.26573 5.27148 5.28742 5.29003 5.29334 5.29693 5.30474 5.31062 5.32418 5.33180 5.34640 5.34940 5.38902 5.41356 5.42576 5.43759 5.44937 5.45777 5.46140 5.47992 5.48185 5.48330 5.50780 5.51748 5.54217 5.55238 5.57017 5.58148 5.60059 5.60859 5.61469 5.61911 5.62825 5.64477 5.66005 5.68808 5.70878 5.72272 5.73564 5.74338 5.75175 5.75571 5.75835 5.77797 5.79552 5.81273 5.86499 5.89526 5.92639 6.09137 6.43087 6.47303 6.51013 6.53979 6.58508 6.60844 6.63235 6.63759 6.63889 6.64902 6.67567 6.70934 6.71967 6.73888 6.75428 6.79563 6.84828 6.87793 6.90137 6.93181 6.93996 6.96388 6.97291 6.98106 6.99400 7.00069 7.00150 7.01528 7.02463 7.03619 7.05422 7.07268 7.08468 7.11782 7.13541 7.14498 7.17756 7.21334 7.34790 7.35725 7.40126 7.45606 7.47327 7.65067 8.03588 8.05477 14.32356 14.32916 14.33582 14.36555 14.38214 14.38475 14.39127 14.40127 14.40434 14.40801 14.41460 14.42431 14.42895 14.43305 14.44541 14.44700 14.45173 14.45559 14.46500 14.46732 14.47960 14.48227 14.49838 14.59447 14.64905 14.65641 14.66414 14.67553 14.68489 14.69118 14.69887 14.77903 14.90575 15.02995 15.04068 15.04843 15.05014 15.06370 15.08343 15.09976 16.01482 19.33069 19.34126 19.35875 19.36809 19.37437 19.39780 19.40997 19.43067 19.46487 19.51001 19.52741 19.57183 19.59835 19.62940 19.67324 49.97496 49.98229 49.99028 50.03070 50.03822 50.05743 50.06676 50.12427 66.97901 67.06285 67.07306 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.285330 -0.467745 -0.444866 -0.488024 -1.155556 0.696706 0.607100 0.259791 0.242365 -0.700818 0.315853 -0.718879 0.416973 0.380515 0.286444 -0.553908 0.292345 -0.615495 0.366435 -0.637629 0.339195 0.295716 -0.621395 0.281786 0.349754 -0.598092 0.322719 0.263380 -0.00000 -1.2812 -1.1208 -1.0439 1.9968 -58.7646 -71.8793 -80.6928 -12.0201 4.3966 -8.4099 11.6810 -1.4337 -10.2473 -12.0201 4.3966 -8.4099 -36.8308 -4.7933 -20.1134 -5.5725 -73.7599 20.0497 -10.8321 0.9397 -17.4079 5.0326 -1475.3328 -1007.7668 -564.3869 -37.6181 29.8648 -137.4522 -72.4954 28.5249 -26.2945 -438.1052 -491.5927 -236.9375 -32.1798 32.7378 -20.6497 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-064 LAMSABHI 05-May-2023 0 Single Point 8h2O-BF3/ CONF18 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5608664 RMSD=3.318e-09 Dipole=-0.1259989,-0.7715227,-0.0778763 Quadrupole=14.24855,-7.9413984,-6.3071516,4.7042251,-2.052497,-4.2032019 PG=C01 [X(B1F3H16O8)] 0 0.4635287851 -1.1481990394 0.1063074352 0 1.7942275157 -1.1978227753 -0.3238460358 0 -0.3514966581 -0.6793912862 -0.9788424839 0 -0.0027772839 -2.3936326236 0.5186300212 0 0.3738928414 -0.1951347097 1.2433004285 0 0.7970778138 0.7610600112 1.0769082518 0 -0.567809046 -0.1058370841 1.6462907464 0 0.4410055984 0.5143699613 -2.4384930273 0 -2.5702330029 -3.4023096043 2.4462382374 0 -2.0203094759 -0.0055899275 2.0821870098 0 -2.4926534512 0.4050899522 1.3369048387 0 1.3230530411 2.0568726587 0.7909614658 0 0.6437015659 2.5330913135 0.2418397474 0 -2.3530220455 -0.9255601704 2.1423442763 0 2.1059990766 1.9590590459 0.221690837 0 0.7701642525 1.3718593587 -2.7405767977 0 1.6915542683 1.3869926387 -2.4361993778 0 -2.4593635256 -2.6896780989 1.8104107708 0 -1.621143654 -2.8546846866 1.349593537 0 -0.5363446093 3.0065179292 -0.8865565807 0 -0.166475875 2.5760886052 -1.6848119293 0 -1.374076923 2.5454700875 -0.7259370934 0 3.1545882943 1.0410557403 -1.1212225085 0 4.1040968714 1.0740860843 -1.2733878386 0 2.9355180874 0.1269298671 -0.8702259431 0 -2.5660640484 0.915910664 -0.5300587121 0 -1.9272717728 0.254649282 -0.8497566314 0 -3.3520145382 0.828470099 -1.0789607454