Gaussian 16 GINC-CIBELES2-230 LAMSABHI Optimization 6Agua-BF3 CONF35 gas EM64L-G16RevC.01 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 22 22 46 46 292 (5D, 7F) 6-311+G(d,p) 60 60 C1[X(BF3H12O6)] C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 163.80260959999998 0 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.2954,.3811,.1877;.4726,.4021,1.3424;1.5642,1.6889,-.194;2.4149,-.3599,.4242;.5313,-.2698,-.9484;.4395,-1.2912,-.8668;-.3784,.1565,-1.1603;.2007,3.0201,-.7257;-1.192,.1085,1.5192;-2.0665,-1.8984,1.2066;-1.708,.8651,-1.3063;-2.1898,.7054,-.4836;.2517,-2.7495,-.615;-.525,-2.8631,-.0119;-1.4651,1.8185,-1.3041;1.0217,-3.0809,-.1458;-2.1393,-.1164,1.4525;-2.5558,.2339,2.2424;-.6048,3.3329,-1.1588;-.3185,3.6698,-2.0102;-1.8933,-2.826,.9557;-2.673,-3.1228,.4836; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212250/Gau-22261.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212250/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF35/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 6Agua-BF3 CONF35 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 5 5 6 7 8 9 10 10 11 11 13 13 14 15 17 19 21 2 3 4 5 9 6 7 13 11 19 17 17 21 12 15 14 16 21 19 18 20 22 1.418 1.3886 1.3632 1.516 1.6995 1.0288 1.0267 1.4917 1.5137 0.9665 0.9759 1.8004 0.9764 0.9666 0.9839 0.9899 0.9606 1.6763 1.7477 0.9593 0.9594 0.9586 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 11 9 9 10 8 8 15 10 10 14 1 1 1 1 1 1 2 5 5 5 11 11 11 13 13 13 15 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 9 6 7 7 12 15 15 14 16 16 19 10 18 18 15 20 20 14 22 22 108.8021 110.0793 108.914 113.6182 107.2123 108.0871 130.5796 114.3219 115.0216 110.4574 106.1599 103.6812 106.3359 108.2921 108.5928 106.9618 164.0243 101.4285 106.3162 119.4395 99.6196 105.2206 112.1758 108.3054 106.0477 111.8887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 5 5 2 17 13 5 5 2 17 13 6 7 9 10 14 6 7 9 10 14 13 11 17 21 21 13 11 17 21 21 9 8 11 4 2 9 8 11 4 2 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 174.5119 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.9318 171.4768 170.6697 174.1881 181.2427 185.8729 173.9214 185.3391 174.1177 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 3 4 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 6 6 16 16 20 9 9 18 18 7 12 11 11 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 13 13 13 13 15 17 17 17 17 11 11 15 15 2 2 2 5 5 5 5 5 5 17 17 11 11 11 11 13 13 13 13 21 21 21 21 19 21 21 21 21 15 15 19 19 9 9 9 6 7 6 7 6 7 10 18 12 15 12 15 14 16 14 16 10 22 10 22 8 14 22 14 22 19 19 8 20 103.7783 -131.1173 -12.7793 -74.1693 55.1947 168.2616 -62.3744 45.4141 174.7782 72.5388 -160.4456 -63.4833 47.1948 65.7574 176.4354 82.3327 -32.3533 -46.9429 -161.6288 -9.7502 105.1646 106.1571 -138.9281 -110.8937 -36.6047 -154.6023 -152.6068 89.3956 -11.3841 100.322 -9.7706 101.1231 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 302 A 292 A 456 302 681.8920010856 22 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 292 RedAO= T EigKep= 1.93D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Berny optimization. local minimum Step number 30 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00122 0.00264 0.00353 0.00466 0.00723 0.00750 0.00927 0.01345 0.01624 0.01839 0.01935 0.02290 0.02720 0.03170 0.03571 0.03696 0.03917 0.05263 0.05574 0.06006 0.06158 0.07116 0.07249 0.07430 0.08839 0.09090 0.09446 0.09492 0.10431 0.10609 0.11135 0.11868 0.12072 0.12962 0.13712 0.15635 0.16445 0.18037 0.19536 0.20419 0.21564 0.28325 0.38613 0.40683 0.41414 0.46862 0.47679 0.48817 0.50978 0.51314 0.51858 0.53149 0.54581 0.55058 0.55452 0.55679 0.55773 0.58958 1.60463 -3.39742854e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.69769 2.64237 2.58615 2.87981 3.25346 1.91895 1.93084 2.94418 2.92395 1.83776 1.85063 3.45664 1.84775 1.83584 1.85539 1.86245 1.81963 3.27304 3.37120 1.81895 1.81683 1.81725 1.90177 1.93685 1.88232 1.99290 1.86763 1.87795 2.33468 1.95948 1.98597 1.92436 1.86592 1.82141 1.85067 1.90051 1.96603 1.87239 2.77465 1.82621 1.86045 2.11486 1.78094 1.85972 2.21496 1.94644 1.86328 2.08630 3.03790 3.06269 2.92108 2.91726 2.99330 3.15420 3.23891 2.98677 3.20013 3.00805 1.70652 -2.36780 -0.31494 -1.26682 0.93429 2.97264 -1.10944 0.82369 3.02481 1.27506 -2.70254 -1.08472 0.85002 1.10229 3.03703 1.53167 -0.51927 -0.66053 -2.71146 -0.27069 1.86706 1.83202 -2.31342 -2.12297 -0.56579 -2.83541 -2.64718 1.36638 -0.43608 1.53098 0.19354 2.31651 -0.00002 0.00001 0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00003 0.00000 -0.00002 -0.00000 0.00003 -0.00001 -0.00009 -0.00000 -0.00000 -0.00003 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00007 -0.00002 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00004 0.00007 -0.00001 -0.00006 -0.00008 0.00011 0.00006 -0.00003 0.00012 0.00010 0.00001 -0.00002 -0.00001 0.00001 0.00008 -0.00008 0.00001 0.00001 -0.00003 -0.00002 -0.00006 -0.00005 0.00001 0.00001 0.00004 0.00001 -0.00008 -0.00002 -0.00005 0.00013 -0.00003 -0.00051 -0.00052 -0.00049 0.00031 0.00015 0.00032 0.00015 0.00032 0.00015 0.00029 0.00036 0.00001 0.00004 -0.00010 -0.00007 -0.00001 -0.00016 0.00014 -0.00000 -0.00027 -0.00039 -0.00006 -0.00019 0.00007 0.00019 0.00038 0.00011 0.00029 -0.00017 -0.00003 0.00010 0.00003 -0.00006 0.00001 -0.00001 0.00009 -0.00027 0.00001 0.00001 -0.00009 -0.00002 0.00001 0.00002 0.00002 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00020 0.00004 0.00000 0.00001 0.00001 0.00003 0.00005 -0.00002 0.00000 -0.00005 -0.00002 0.00003 0.00014 -0.00001 -0.00008 -0.00001 0.00001 -0.00000 0.00005 0.00001 0.00001 0.00001 0.00003 0.00001 0.00009 -0.00003 -0.00000 -0.00005 0.00003 -0.00001 0.00005 -0.00002 0.00002 0.00012 -0.00005 0.00008 -0.00012 -0.00002 -0.00002 0.00005 -0.00015 -0.00025 -0.00019 -0.00020 0.00004 0.00004 0.00004 0.00004 0.00007 0.00007 0.00015 0.00025 -0.00001 -0.00001 0.00012 0.00012 -0.00041 -0.00047 -0.00043 -0.00050 0.00030 0.00032 0.00040 0.00043 0.00007 -0.00004 -0.00011 -0.00014 -0.00021 0.00035 0.00034 -0.00044 -0.00051 -0.00005 0.00002 -0.00004 0.00009 -0.00028 0.00001 0.00004 -0.00010 -0.00011 0.00001 0.00002 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00013 0.00002 0.00000 0.00000 0.00001 0.00004 0.00005 -0.00006 -0.00001 -0.00005 0.00002 0.00009 0.00013 -0.00007 -0.00016 0.00010 0.00008 -0.00003 0.00017 0.00011 0.00002 -0.00001 0.00003 0.00002 0.00017 -0.00011 0.00000 -0.00004 0.00001 -0.00003 -0.00002 -0.00007 0.00003 0.00013 -0.00001 0.00008 -0.00021 -0.00005 -0.00006 0.00019 -0.00018 -0.00076 -0.00071 -0.00069 0.00035 0.00019 0.00036 0.00019 0.00039 0.00023 0.00044 0.00061 -0.00000 0.00004 0.00002 0.00006 -0.00042 -0.00063 -0.00029 -0.00050 0.00003 -0.00007 0.00033 0.00024 0.00014 0.00015 0.00026 -0.00004 0.00008 0.00017 0.00030 -0.00034 -0.00048 2.69764 2.64239 2.58611 2.87990 3.25318 1.91896 1.93088 2.94409 2.92384 1.83777 1.85065 3.45663 1.84775 1.83585 1.85540 1.86244 1.81963 3.27317 3.37122 1.81896 1.81684 1.81726 1.90181 1.93690 1.88226 1.99289 1.86758 1.87797 2.33477 1.95961 1.98591 1.92420 1.86602 1.82148 1.85064 1.90067 1.96614 1.87242 2.77464 1.82624 1.86046 2.11503 1.78082 1.85973 2.21492 1.94645 1.86325 2.08629 3.03783 3.06273 2.92122 2.91724 2.99339 3.15400 3.23886 2.98671 3.20032 3.00787 1.70576 -2.36851 -0.31563 -1.26647 0.93448 2.97299 -1.10924 0.82408 3.02503 1.27550 -2.70194 -1.08472 0.85006 1.10231 3.03709 1.53125 -0.51990 -0.66081 -2.71197 -0.27066 1.86700 1.83235 -2.31317 -2.12283 -0.56564 -2.83515 -2.64722 1.36646 -0.43591 1.53128 0.19320 2.31602 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000006 0.000975 0.000319 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.698764e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 5 5 6 7 8 9 10 10 11 11 13 13 14 15 17 19 21 2 3 4 5 9 6 7 13 11 19 17 17 21 12 15 14 16 21 19 18 20 22 1.4276 1.3983 1.3685 1.5239 1.7217 1.0155 1.0218 1.558 1.5473 0.9725 0.9793 1.8292 0.9778 0.9715 0.9818 0.9856 0.9629 1.732 1.784 0.9625 0.9614 0.9616 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 11 9 9 10 8 8 15 10 10 14 1 1 1 1 1 1 2 5 5 5 11 11 11 13 13 13 15 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 9 6 7 7 12 15 15 14 16 16 19 10 18 18 15 20 20 14 22 22 108.9633 110.9735 107.8488 114.1848 107.0073 107.5986 133.7673 112.2699 113.788 110.2575 106.9093 104.359 106.0357 108.8911 112.6453 107.2802 158.9759 104.6342 106.5957 121.1726 102.0403 106.5543 126.9081 111.5226 106.7583 119.5364 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A27 A28 A29 A30 A31 A32 A33 A34 A35 5 5 2 17 13 5 5 2 17 6 7 9 10 14 6 7 9 10 13 11 17 21 21 13 11 17 21 9 8 11 4 2 9 8 11 4 -1 -1 -1 -1 -1 -2 -2 -2 -2 174.0588 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 175.4794 167.3656 167.1465 171.5037 180.7226 185.576 171.1294 183.354 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 3 4 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 6 6 16 16 20 9 9 18 18 7 12 11 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 13 13 13 13 15 17 17 17 17 11 11 15 2 2 2 5 5 5 5 5 5 17 17 11 11 11 11 13 13 13 13 21 21 21 21 19 21 21 21 21 15 15 19 9 9 9 6 7 6 7 6 7 10 18 12 15 12 15 14 16 14 16 10 22 10 22 8 14 22 14 22 19 19 8 97.7764 -135.6649 -18.0447 -72.5835 53.531 170.3195 -63.566 47.1942 173.3087 73.0556 -154.8443 -62.1498 48.7028 63.1564 174.009 87.7585 -29.7517 -37.8453 -155.3555 -15.5092 106.9749 104.9671 -132.5489 -121.6372 -32.4172 -162.4572 -151.6722 78.2878 -24.9855 87.7185 11.0888 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0220043887 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.2954,.3811,.1877;.4726,.4021,1.3424;1.5642,1.6889,-.194;2.4149,-.3599,.4242;.5313,-.2698,-.9484;.4395,-1.2912,-.8668;-.3784,.1565,-1.1603;.2007,3.0201,-.7257;-1.192,.1085,1.5193;-2.0665,-1.8984,1.2066;-1.708,.8651,-1.3063;-2.1898,.7054,-.4836;.2517,-2.7495,-.615;-.525,-2.8631,-.0119;-1.4651,1.8185,-1.3041;1.0217,-3.0809,-.1458;-2.1393,-.1164,1.4525;-2.5559,.234,2.2424;-.6048,3.3329,-1.1588;-.3185,3.6698,-2.0102;-1.8933,-2.826,.9557;-2.673,-3.1228,.4836; 0.000000 1.417997 0.000000 1.388615 2.282152 0.000000 1.363236 2.279571 2.302932 0.000000 1.516022 2.388031 2.339332 2.332380 0.000000 2.154378 2.783725 3.255549 2.536953 1.028753 0.000000 2.160850 2.654829 2.656284 3.252670 1.026748 1.688460 0.000000 2.999460 3.347420 1.978336 4.201103 3.313962 4.320221 2.953767 0.000000 2.834507 1.699526 3.609672 3.798507 3.033523 3.211641 2.800748 3.931551 0.000000 4.187657 3.428920 5.292663 4.802307 3.747637 3.308772 3.560065 5.750277 2.211350 0.000000 3.389208 3.461938 3.552930 4.636129 2.535882 3.074851 1.513712 2.936770 2.970211 3.752273 0.000000 3.563974 3.242579 3.891446 4.812665 2.927655 3.323600 2.010011 3.336335 2.315818 3.106656 0.966620 0.000000 3.396229 3.716524 4.647474 3.386646 2.517546 1.491718 3.023041 5.770856 3.848049 3.068655 4.169329 4.232470 0.000000 3.725416 3.672983 5.011847 3.885776 2.952606 2.032738 3.233865 5.970611 3.408799 2.188994 4.119959 3.965816 0.989890 0.000000 3.451319 3.572772 3.228863 4.773530 2.910854 3.672731 1.990944 2.133856 3.312050 4.525501 0.983885 1.561212 4.928323 4.946772 0.000000 3.488869 3.827243 4.800843 3.109674 2.964294 2.015411 3.670167 6.183278 4.224400 3.572711 4.936488 4.976280 0.960650 1.567664 5.615145 0.000000 3.693837 2.665171 4.436920 4.675262 3.594451 3.661976 3.162561 4.478621 0.975943 1.800362 2.959698 2.103817 4.113976 3.506434 3.434640 4.619012 0.000000 4.367550 3.163826 5.002810 5.326107 4.468309 4.578881 4.040520 4.916447 1.548800 2.420607 3.702749 2.790596 4.994827 4.335707 4.034622 5.430574 0.959309 0.000000 3.759826 4.000775 2.887516 5.026002 3.783399 4.749501 3.184455 0.966538 4.232391 5.924311 2.707198 3.141945 6.166351 6.301700 1.747735 6.693890 4.590289 4.997821 0.000000 4.272068 4.748030 3.281270 5.443879 4.167728 5.147167 3.615175 1.530199 5.089490 6.663933 3.208271 3.823646 6.593825 6.834790 2.289275 7.130511 5.444340 5.907279 0.959387 0.000000 4.587328 4.020918 5.801809 4.992527 4.004834 3.334606 3.958223 6.433469 3.069353 0.976449 4.333004 3.824920 2.659736 1.676316 5.182793 3.126599 2.765772 3.384988 6.638012 7.312487 0.000000 5.302206 4.801795 6.447151 5.790016 4.523044 3.855705 4.326787 6.888850 3.702343 1.545903 4.476369 3.977911 3.146485 2.219688 5.391766 3.748160 3.203455 3.791454 6.974998 7.609365 0.958577 0.000000 BF3H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.6939,1.2399,.3353;-.1918,.4715,1.4162;-2.0766,1.1162,.3025;-.2631,2.5292,.4379;-.1613,.6676,-.9636;.831,.8726,-1.1415;-.3533,-.3304,-1.1094;-3.0594,-.5817,.0476;.5928,-1.036,1.4305;2.619,-1.3091,.588;-.6722,-1.8098,-1.1431;-.1822,-2.2073,-.4108;2.2977,1.1139,-1.2675;2.7729,.4155,-.7513;-1.623,-1.8486,-.8932;2.5059,1.9567,-.8563;1.0508,-1.8812,1.2623;1.0419,-2.3623,2.0922;-3.2312,-1.4525,-.3351;-3.8376,-1.2933,-1.0613;3.3665,-.8844,.1249;3.7422,-1.5577,-.4447; 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0.000000 1.427557 0.000000 1.398284 2.300098 0.000000 1.368533 2.304207 2.322932 0.000000 1.523930 2.386187 2.350341 2.335887 0.000000 2.127542 2.733188 3.243490 2.512557 1.015462 0.000000 2.149992 2.616173 2.654856 3.243481 1.021758 1.671419 0.000000 2.893772 3.254675 1.844176 4.093094 3.254855 4.241669 2.928859 0.000000 2.898663 1.721658 3.630702 3.887574 3.121082 3.283529 2.832527 3.852913 0.000000 4.282936 3.490586 5.346042 4.957731 3.809592 3.386849 3.527194 5.678999 2.282558 0.000000 3.394332 3.414141 3.556509 4.649068 2.564339 3.091702 1.547289 2.966523 2.919765 3.599908 0.000000 3.572984 3.191799 3.896630 4.826682 2.969719 3.346260 2.052391 3.363070 2.243898 2.935987 0.971486 0.000000 3.413552 3.672825 4.689284 3.395107 2.570107 1.557995 3.058504 5.744581 3.919638 3.144216 4.217419 4.266458 0.000000 3.780256 3.676768 5.070185 3.955952 3.007638 2.095946 3.247283 5.944239 3.507819 2.280038 4.118730 3.962153 0.985565 0.000000 3.468434 3.545013 3.242409 4.798597 2.944732 3.689683 2.027708 2.202741 3.252496 4.391493 0.981832 1.560367 4.982282 4.957643 0.000000 3.558507 3.809199 4.900577 3.183710 3.070964 2.123622 3.739929 6.185405 4.293796 3.661101 5.001531 5.010086 0.962906 1.569179 5.695141 0.000000 3.736210 2.678504 4.432526 4.751670 3.649521 3.718295 3.158905 4.389477 0.979312 1.829173 2.853172 1.974249 4.182150 3.596733 3.317236 4.680555 0.000000 4.434866 3.221762 5.012880 5.436363 4.535079 4.646668 4.041490 4.827132 1.556925 2.468822 3.583477 2.652413 5.073993 4.441287 3.896183 5.505526 0.962549 0.000000 3.658585 3.850356 2.772141 4.934962 3.753274 4.702657 3.178493 0.972501 4.054490 5.766761 2.723307 3.119827 6.166087 6.270004 1.783960 6.714097 4.393090 4.766599 0.000000 4.369203 4.723838 3.312059 5.562355 4.421331 5.400228 3.887819 1.550129 5.013902 6.676448 3.438965 3.950647 6.903948 7.076881 2.483315 7.458280 5.337931 5.701374 0.961426 0.000000 4.653837 4.048878 5.835877 5.124513 4.032453 3.384145 3.895266 6.342811 3.123332 0.977786 4.175036 3.660380 2.705124 1.732020 5.044309 3.192366 2.789900 3.435957 6.482316 7.363904 0.000000 5.434198 4.881526 6.548067 5.971815 4.641347 4.005482 4.369920 6.886359 3.809147 1.556621 4.418995 3.914383 3.295957 2.359419 5.340593 3.884439 3.282506 3.863245 6.914600 7.762912 0.961649 0.000000 BF3H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.7727,1.2333,.3175;-.2472,.4357,1.3784;-2.1518,1.0201,.2289;-.417,2.5461,.4691;-.1604,.7377,-.987;.8176,.9962,-1.0757;-.2767,-.2655,-1.1419;-2.9764,-.6044,-.0579;.5391,-1.0947,1.4407;2.6184,-1.3732,.5412;-.5077,-1.7946,-1.1935;-.029,-2.1783,-.4403;2.3435,1.3107,-1.0736;2.8224,.5654,-.6415;-1.4625,-1.9035,-.992;2.5565,2.1108,-.5821;1.0109,-1.9236,1.2185;.965,-2.484,1.9998;-3.0791,-1.5305,-.3362;-3.918,-1.5849,-.8027;3.3573,-.9014,.1082;3.8351,-1.5533,-.4129; 0.9637609 0.6821861 0.5090951 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 292 RedAO= T EigKep= 1.82D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 7.12274291e-01 -1.62294293e+00 -5.83972203e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 0.001636927 -0.000132903 -0.002113321 -0.006489720 -0.000418834 0.004533125 -0.001309290 0.008151936 -0.003134197 0.005599871 -0.005618855 -0.000334273 -0.002230162 -0.001229518 -0.002139945 0.000688836 0.003711165 0.000244441 0.003149183 -0.001191583 0.001021663 0.005249552 -0.001799776 0.002493734 0.003517941 0.001748588 0.001189754 -0.001707481 0.002723975 0.001237035 -0.000335431 -0.000378324 -0.001226689 -0.002554442 -0.000588329 0.002892446 -0.000423104 -0.000804253 -0.001121714 0.000337590 -0.001122256 0.000576554 -0.001101951 0.001309654 0.000043099 0.002401708 -0.002121537 0.001174150 -0.001160536 -0.001911883 -0.004420426 -0.001793342 0.001329606 0.002537824 -0.003517586 -0.001427481 0.000400575 0.001049628 0.002680681 -0.002712034 0.002730325 -0.001117192 -0.000172388 -0.003738517 -0.001792881 -0.000969412 0.008151936 0.002590578 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.551981991958 -783.551983238431 -0.000001246472 -783.551983219939 0.000000018492 -783.551983262831 -0.000000042893 -783.551983262988 -0.000000000157 -783.551983263054 -0.000000000066 -783.551983263039 0.000000000015 -783.551983263 7 7.811803417688e+02 -3.221195610049e+03 9.755623656905e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT12034.100S Fri Sep 30 01:29:44 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H 0.974570 -0.405551 -0.385152 -0.360199 -0.947434 0.578127 0.528558 0.304462 0.310054 0.384419 -0.706352 0.325239 -0.684467 0.432789 0.403984 0.276478 -0.653231 0.307140 -0.575813 0.270248 -0.649227 0.271360 -0.00000 -24.65504 -24.65179 -24.63964 -19.17461 -19.17106 -19.15217 -19.15063 -19.14653 -19.14247 -6.87137 -1.20811 -1.16649 -1.16199 -1.07605 -1.06107 -1.04605 -1.03941 -1.03225 -1.02543 -0.60000 -0.59759 -0.58524 -0.56908 -0.56602 -0.56321 -0.55269 -0.53248 -0.51055 -0.49964 -0.45596 -0.45182 -0.43608 -0.42476 -0.42245 -0.41394 -0.40673 -0.40246 -0.39316 -0.38378 -0.37675 -0.37318 -0.36545 -0.34923 -0.34517 -0.34428 -0.33745 -0.02128 0.00665 0.01529 0.03209 0.04970 0.05969 0.07339 0.08566 0.09460 0.10828 0.11324 0.12002 0.12941 0.13612 0.14056 0.15418 0.15569 0.15925 0.16454 0.17621 0.18558 0.18971 0.20468 0.20575 0.20991 0.22166 0.22818 0.23337 0.24072 0.24546 0.24967 0.25868 0.26821 0.27181 0.27304 0.28574 0.28721 0.29564 0.30384 0.30775 0.31851 0.32450 0.33718 0.34357 0.34816 0.35636 0.36447 0.38017 0.38640 0.40913 0.42398 0.43446 0.45395 0.47531 0.48766 0.49022 0.49871 0.51424 0.52064 0.52788 0.54289 0.55369 0.56062 0.56933 0.58129 0.59661 0.60623 0.61872 0.64241 0.65813 0.67532 0.76837 0.89198 0.91571 0.92301 0.94598 0.95795 0.97209 0.98445 1.00148 1.00716 1.01840 1.02702 1.03662 1.04976 1.05271 1.06485 1.07113 1.09451 1.10343 1.12123 1.16157 1.22797 1.23654 1.24142 1.26195 1.26758 1.28244 1.29797 1.30814 1.31546 1.32654 1.34224 1.35246 1.36375 1.36748 1.37204 1.38627 1.39023 1.40027 1.41089 1.43420 1.44896 1.44996 1.46692 1.47045 1.50175 1.50718 1.52839 1.55796 1.56693 1.58971 1.59058 1.61790 1.62284 1.66812 1.67915 1.71646 1.73536 1.73847 1.76659 1.80619 1.86154 1.94543 1.97340 1.99514 2.00107 2.00879 2.02640 2.05764 2.08918 2.15262 2.21758 2.25068 2.26238 2.26558 2.27621 2.30728 2.32133 2.37149 2.39825 2.44117 2.47113 2.48391 2.49577 2.56564 2.63053 2.66103 2.67020 2.70492 2.71408 2.77155 2.84245 2.85442 3.04738 3.08573 3.08905 3.09806 3.11423 3.12043 3.14315 3.15356 3.17980 3.19344 3.22387 3.26405 3.27594 3.28575 3.29315 3.29571 3.31896 3.42458 3.62157 3.67039 3.68031 3.69611 3.71218 3.77228 3.78086 3.79448 3.80184 3.81609 3.83422 3.83883 3.86258 3.87156 3.87436 3.89360 3.89610 3.90730 3.91711 3.97564 3.98260 4.08149 4.25082 4.26016 4.38857 4.64570 4.65995 4.95111 4.95675 4.97560 4.99141 5.01469 5.07440 5.32236 5.35559 5.36361 5.37724 5.42130 5.50093 5.61918 5.62697 5.63370 5.64973 5.66226 5.74976 6.30504 6.32790 6.35843 6.39662 6.42939 6.45641 6.46316 6.65463 6.66010 14.55265 49.85143 49.86022 49.86592 49.88695 49.91349 49.95229 66.82510 66.83947 66.85015 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H 0.965303 -0.409499 -0.370248 -0.351952 -0.900434 0.556066 0.520538 0.303947 0.289763 0.374457 -0.679952 0.324015 -0.675177 0.419919 0.382953 0.276271 -0.630132 0.306148 -0.609900 0.284547 -0.653219 0.276585 -0.00000 6.95059988e-01 -1.69473040e+00 1.52431038e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7667 -4.3076 0.3874 4.6719 -48.0067 -59.5064 -62.6156 1.1032 4.2192 -5.0463 8.7029 -2.7968 -5.9061 1.1032 4.2192 -5.0463 -29.0281 -19.7104 23.0451 30.9555 -24.0153 -26.3030 -4.7428 -13.0565 12.1520 -3.2492 -1063.2267 -832.2383 -330.3554 12.7200 24.2441 -4.7326 -49.3860 21.6476 -32.6778 -289.5955 -284.3698 -180.0583 57.0661 19.4603 -19.0592 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -783.5519833 2.632E-9 9.943E-6 -2.4554758,4.7920748,-2.336599,0.6310536,-4.9576038,-3.8886552 C01 [X(B1F3H12O6)] -1.8095335 -0.0644726 0.3160482 -0.000004315 0.000014410 0.000048732 -0.000006011 -0.000012736 -0.000017347 -0.000000359 0.000007623 -0.000009943 0.000005052 -0.000004651 -0.000006087 0.000004446 -0.000006153 -0.000008350 -0.000010102 -0.000019576 -0.000006613 -0.000004549 -0.000000728 0.000002734 0.000006838 -0.000005971 0.000003984 0.000027263 0.000011098 -0.000001378 -0.000001358 0.000005930 -0.000002738 0.000010523 -0.000000068 -0.000010284 -0.000002660 -0.000000983 0.000005317 -0.000007078 0.000014430 -0.000004557 0.000011530 -0.000000733 -0.000002397 -0.000006786 0.000002393 0.000010520 0.000002326 -0.000003663 -0.000000860 -0.000010951 -0.000014401 0.000002694 0.000000087 0.000010726 0.000000571 -0.000006752 0.000003559 -0.000002729 0.000002264 0.000004121 -0.000003983 -0.000001473 -0.000002848 0.000001220 -0.000007934 -0.000001776 0.000001492 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.3399,.3928,.1097;.5034,.3995,1.2665;1.5588,1.7116,-.3004;2.4851,-.3209,.3375;.5792,-.3026,-1.0128;.5138,-1.3058,-.8694;-.3474,.0908,-1.1882;.2531,2.9267,-.7692;-1.1857,.1785,1.5161;-2.1643,-1.8476,1.1319;-1.7285,.7811,-1.2888;-2.1821,.6302,-.4431;.3386,-2.8114,-.5091;-.4825,-2.9181,.0255;-1.5199,1.7401,-1.3174;1.0688,-3.1541,.0168;-2.1347,-.0404,1.4132;-2.5907,.3546,2.1632;-.6142,3.2556,-1.0615;-.4417,3.942,-1.7122;-1.9801,-2.7752,.8838;-2.7864,-3.1227,.4914; Gaussian 16 GINC-CIBELES2-230 LAMSABHI Optimization 6Agua-BF3 CONF35 gas EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.3399,.3928,.1097;.5034,.3995,1.2665;1.5588,1.7116,-.3004;2.4851,-.3209,.3375;.5792,-.3026,-1.0128;.5138,-1.3058,-.8694;-.3474,.0908,-1.1882;.2531,2.9267,-.7692;-1.1857,.1785,1.5161;-2.1643,-1.8476,1.1319;-1.7285,.7811,-1.2888;-2.1821,.6302,-.4431;.3386,-2.8114,-.5091;-.4825,-2.9181,.0255;-1.5199,1.7401,-1.3174;1.0688,-3.1541,.0168;-2.1347,-.0404,1.4132;-2.5907,.3546,2.1632;-.6142,3.2556,-1.0615;-.4417,3.942,-1.7122;-1.9801,-2.7752,.8838;-2.7864,-3.1227,.4914; Optimization 6Agua-BF3 CONF35 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF35/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 1 1 1 1 2 5 5 6 7 8 9 10 10 11 11 13 13 14 15 17 19 21 2 3 4 5 9 6 7 13 11 19 17 17 21 12 15 14 16 21 19 18 20 22 1.4276 1.3983 1.3685 1.5239 1.7217 1.0155 1.0218 1.558 1.5473 0.9725 0.9793 1.8292 0.9778 0.9715 0.9818 0.9856 0.9629 1.732 1.784 0.9625 0.9614 0.9616 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 11 9 9 10 8 8 15 10 10 14 1 1 1 1 1 1 2 5 5 5 11 11 11 13 13 13 15 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 9 6 7 7 12 15 15 14 16 16 19 10 18 18 15 20 20 14 22 22 108.9633 110.9735 107.8488 114.1848 107.0073 107.5986 133.7673 112.2699 113.788 110.2575 106.9093 104.359 106.0357 108.8911 112.6453 107.2802 158.9759 104.6342 106.5957 121.1726 102.0403 106.5543 126.9081 111.5226 106.7583 119.5364 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 5 5 2 17 13 5 5 2 17 13 6 7 9 10 14 6 7 9 10 14 13 11 17 21 21 13 11 17 21 21 9 8 11 4 2 9 8 11 4 2 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 174.0588 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 175.4794 167.3656 167.1465 171.5037 180.7226 185.576 171.1294 183.354 172.3486 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 3 4 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 6 6 16 16 20 9 9 18 18 7 12 11 11 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 13 13 13 13 15 17 17 17 17 11 11 15 15 2 2 2 5 5 5 5 5 5 17 17 11 11 11 11 13 13 13 13 21 21 21 21 19 21 21 21 21 15 15 19 19 9 9 9 6 7 6 7 6 7 10 18 12 15 12 15 14 16 14 16 10 22 10 22 8 14 22 14 22 19 19 8 20 97.7764 -135.6649 -18.0447 -72.5835 53.531 170.3195 -63.566 47.1942 173.3087 73.0556 -154.8443 -62.1498 48.7028 63.1564 174.009 87.7585 -29.7517 -37.8453 -155.3555 -15.5092 106.9749 104.9671 -132.5489 -121.6372 -32.4172 -162.4572 -151.6722 78.2878 -24.9855 87.7185 11.0888 132.726 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00044 0.00062 0.00074 0.00187 0.00312 0.00365 0.00466 0.00549 0.00695 0.00749 0.00783 0.00949 0.01138 0.01249 0.01343 0.01537 0.01754 0.01797 0.01946 0.02045 0.02084 0.02363 0.02544 0.02745 0.03048 0.03347 0.03568 0.03883 0.04920 0.05649 0.06114 0.06877 0.07085 0.07240 0.08133 0.09031 0.09734 0.09964 0.11467 0.12174 0.13308 0.16513 0.22259 0.26381 0.30157 0.35504 0.37420 0.40536 0.41783 0.44998 0.47182 0.47587 0.48322 0.49147 0.49925 0.53735 0.53969 0.54152 0.54276 1.05947 Angle between quadratic step and forces= 77.22 degrees. 1 2 3 0.00119474 0.00000161 0.00000000 0.00000097 0.00000028 0.00000028 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.69769 2.64237 2.58615 2.87981 3.25346 1.91895 1.93084 2.94418 2.92395 1.83776 1.85063 3.45664 1.84775 1.83584 1.85539 1.86245 1.81963 3.27304 3.37120 1.81895 1.81683 1.81725 1.90177 1.93685 1.88232 1.99290 1.86763 1.87795 2.33468 1.95948 1.98597 1.92436 1.86592 1.82141 1.85067 1.90051 1.96603 1.87239 2.77465 1.82621 1.86045 2.11486 1.78094 1.85972 2.21496 1.94644 1.86328 2.08630 3.03790 3.06269 2.92108 2.91726 2.99330 3.15420 3.23891 2.98677 3.20013 3.00805 1.70652 -2.36780 -0.31494 -1.26682 0.93429 2.97264 -1.10944 0.82369 3.02481 1.27506 -2.70254 -1.08472 0.85002 1.10229 3.03703 1.53167 -0.51927 -0.66053 -2.71146 -0.27069 1.86706 1.83202 -2.31342 -2.12297 -0.56579 -2.83541 -2.64718 1.36638 -0.43608 1.53098 0.19354 2.31651 -0.00002 0.00001 0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 0.00007 -0.00004 0.00014 -0.00080 0.00003 0.00000 -0.00019 -0.00000 0.00001 0.00006 0.00018 -0.00000 0.00003 -0.00001 -0.00003 0.00000 0.00039 0.00014 0.00000 0.00001 0.00001 0.00010 0.00003 -0.00004 -0.00001 -0.00014 0.00005 -0.00015 0.00021 -0.00014 -0.00024 -0.00011 0.00035 -0.00001 0.00007 0.00044 -0.00000 -0.00007 -0.00036 0.00002 0.00113 -0.00056 -0.00001 -0.00018 0.00034 0.00001 0.00054 -0.00011 0.00030 0.00039 -0.00030 0.00013 -0.00036 0.00011 -0.00067 0.00016 -0.00005 -0.00388 -0.00380 -0.00375 0.00164 0.00137 0.00161 0.00134 0.00168 0.00141 0.00297 0.00385 0.00046 0.00057 0.00041 0.00052 -0.00116 -0.00147 -0.00091 -0.00123 0.00086 0.00166 0.00150 0.00229 0.00072 -0.00064 -0.00159 -0.00105 -0.00201 0.00102 0.00104 -0.00200 -0.00271 -0.00010 0.00007 -0.00004 0.00014 -0.00080 0.00003 0.00000 -0.00019 -0.00000 0.00001 0.00006 0.00018 -0.00000 0.00003 -0.00001 -0.00003 0.00000 0.00039 0.00014 0.00000 0.00001 0.00001 0.00010 0.00003 -0.00004 -0.00001 -0.00014 0.00005 -0.00015 0.00021 -0.00014 -0.00024 -0.00011 0.00035 -0.00001 0.00007 0.00044 -0.00000 -0.00007 -0.00036 0.00002 0.00113 -0.00056 -0.00001 -0.00018 0.00034 0.00001 0.00054 -0.00011 0.00030 0.00039 -0.00030 0.00013 -0.00036 0.00011 -0.00067 0.00016 -0.00005 -0.00388 -0.00380 -0.00375 0.00164 0.00137 0.00161 0.00134 0.00168 0.00141 0.00297 0.00385 0.00046 0.00057 0.00041 0.00052 -0.00116 -0.00148 -0.00091 -0.00123 0.00086 0.00166 0.00150 0.00229 0.00072 -0.00063 -0.00159 -0.00105 -0.00201 0.00102 0.00104 -0.00200 -0.00271 2.69759 2.64244 2.58611 2.87995 3.25266 1.91897 1.93085 2.94399 2.92395 1.83777 1.85069 3.45681 1.84774 1.83587 1.85538 1.86242 1.81963 3.27343 3.37134 1.81896 1.81685 1.81726 1.90187 1.93688 1.88228 1.99289 1.86749 1.87800 2.33453 1.95969 1.98584 1.92412 1.86581 1.82176 1.85066 1.90058 1.96647 1.87239 2.77458 1.82585 1.86047 2.11599 1.78037 1.85971 2.21479 1.94678 1.86330 2.08684 3.03779 3.06299 2.92147 2.91696 2.99343 3.15385 3.23902 2.98610 3.20029 3.00800 1.70264 -2.37160 -0.31869 -1.26518 0.93566 2.97425 -1.10809 0.82537 3.02622 1.27803 -2.69870 -1.08426 0.85060 1.10270 3.03755 1.53052 -0.52074 -0.66144 -2.71269 -0.26982 1.86872 1.83352 -2.31112 -2.12225 -0.56642 -2.83700 -2.64823 1.36437 -0.43506 1.53201 0.19154 2.31379 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000006 0.004493 0.001195 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.777700e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 680.9227880728 22 22 22 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0218687460 0.000000 1.427557 0.000000 1.398284 2.300098 0.000000 1.368533 2.304207 2.322932 0.000000 1.523930 2.386187 2.350341 2.335887 0.000000 2.127542 2.733188 3.243490 2.512557 1.015462 0.000000 2.149992 2.616173 2.654856 3.243481 1.021758 1.671419 0.000000 2.893772 3.254675 1.844176 4.093094 3.254855 4.241669 2.928859 0.000000 2.898663 1.721658 3.630702 3.887574 3.121082 3.283529 2.832527 3.852913 0.000000 4.282936 3.490586 5.346042 4.957731 3.809592 3.386849 3.527194 5.678999 2.282558 0.000000 3.394332 3.414141 3.556509 4.649068 2.564339 3.091702 1.547289 2.966523 2.919765 3.599908 0.000000 3.572984 3.191799 3.896630 4.826682 2.969719 3.346260 2.052391 3.363070 2.243898 2.935987 0.971486 0.000000 3.413552 3.672825 4.689284 3.395107 2.570107 1.557995 3.058504 5.744581 3.919638 3.144216 4.217419 4.266458 0.000000 3.780256 3.676768 5.070185 3.955952 3.007638 2.095946 3.247283 5.944239 3.507819 2.280038 4.118730 3.962153 0.985565 0.000000 3.468434 3.545013 3.242409 4.798597 2.944732 3.689683 2.027708 2.202741 3.252496 4.391493 0.981832 1.560367 4.982282 4.957643 0.000000 3.558507 3.809199 4.900577 3.183710 3.070964 2.123622 3.739929 6.185405 4.293796 3.661101 5.001531 5.010086 0.962906 1.569179 5.695141 0.000000 3.736210 2.678504 4.432526 4.751670 3.649521 3.718295 3.158905 4.389477 0.979312 1.829173 2.853172 1.974249 4.182150 3.596733 3.317236 4.680555 0.000000 4.434866 3.221762 5.012880 5.436363 4.535079 4.646668 4.041490 4.827132 1.556925 2.468822 3.583477 2.652413 5.073993 4.441287 3.896183 5.505526 0.962549 0.000000 3.658585 3.850356 2.772141 4.934962 3.753274 4.702657 3.178493 0.972501 4.054490 5.766761 2.723307 3.119827 6.166087 6.270004 1.783960 6.714097 4.393090 4.766599 0.000000 4.369203 4.723838 3.312059 5.562355 4.421331 5.400228 3.887819 1.550129 5.013902 6.676448 3.438965 3.950647 6.903948 7.076881 2.483315 7.458280 5.337931 5.701374 0.961426 0.000000 4.653837 4.048878 5.835877 5.124513 4.032453 3.384145 3.895266 6.342811 3.123332 0.977786 4.175036 3.660380 2.705124 1.732020 5.044309 3.192366 2.789900 3.435957 6.482316 7.363904 0.000000 5.434198 4.881526 6.548067 5.971815 4.641347 4.005482 4.369920 6.886359 3.809147 1.556621 4.418995 3.914383 3.295957 2.359419 5.340593 3.884439 3.282506 3.863245 6.914600 7.762912 0.961649 0.000000 BF3H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.7727,1.2333,.3175;-.2472,.4357,1.3784;-2.1518,1.0201,.2289;-.417,2.5461,.4691;-.1604,.7377,-.987;.8176,.9962,-1.0757;-.2767,-.2655,-1.1419;-2.9764,-.6044,-.0579;.5391,-1.0947,1.4407;2.6184,-1.3732,.5412;-.5077,-1.7946,-1.1935;-.029,-2.1783,-.4403;2.3435,1.3107,-1.0736;2.8224,.5654,-.6415;-1.4625,-1.9035,-.992;2.5565,2.1108,-.5821;1.0109,-1.9236,1.2185;.965,-2.484,1.9998;-3.0791,-1.5305,-.3362;-3.918,-1.5849,-.8027;3.3573,-.9014,.1082;3.8351,-1.5533,-.4129; 0.9637609 0.6821861 0.5090951 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 292 RedAO= T EigKep= 1.82D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.551983263046 -783.551983263 1 7.811803386178e+02 -3.221195608719e+03 9.755623675115e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6851 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=928920978. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.64D-14 1.45D-09 XBig12= 3.12D+01 9.43D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.64D-14 1.45D-09 XBig12= 2.06D+00 1.80D-01. 66 vectors produced by pass 2 Test12= 1.64D-14 1.45D-09 XBig12= 4.11D-02 1.87D-02. 66 vectors produced by pass 3 Test12= 1.64D-14 1.45D-09 XBig12= 1.26D-04 1.14D-03. 66 vectors produced by pass 4 Test12= 1.64D-14 1.45D-09 XBig12= 2.17D-07 3.89D-05. 44 vectors produced by pass 5 Test12= 1.64D-14 1.45D-09 XBig12= 1.96D-10 1.14D-06. 6 vectors produced by pass 6 Test12= 1.64D-14 1.45D-09 XBig12= 1.56D-13 2.88D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 380 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 66.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 72.352 1.474 68.629 0.170 -1.140 57.684 80.239 0.928 81.088 0.587 -0.674 71.121 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3491.300S Fri Sep 30 01:37:35 2022 -24.65504 -24.65179 -24.63964 -19.17461 -19.17106 -19.15217 -19.15063 -19.14653 -19.14247 -6.87137 -1.20811 -1.16649 -1.16199 -1.07605 -1.06107 -1.04605 -1.03941 -1.03225 -1.02543 -0.60000 -0.59759 -0.58524 -0.56908 -0.56602 -0.56321 -0.55269 -0.53248 -0.51055 -0.49964 -0.45596 -0.45182 -0.43608 -0.42476 -0.42245 -0.41394 -0.40673 -0.40246 -0.39316 -0.38378 -0.37675 -0.37318 -0.36545 -0.34923 -0.34517 -0.34428 -0.33745 -0.02128 0.00665 0.01529 0.03209 0.04970 0.05969 0.07339 0.08566 0.09460 0.10828 0.11324 0.12002 0.12941 0.13612 0.14056 0.15418 0.15569 0.15925 0.16454 0.17621 0.18558 0.18971 0.20468 0.20575 0.20991 0.22166 0.22818 0.23337 0.24072 0.24546 0.24967 0.25868 0.26821 0.27181 0.27304 0.28574 0.28721 0.29564 0.30384 0.30775 0.31851 0.32450 0.33718 0.34357 0.34816 0.35636 0.36447 0.38017 0.38640 0.40913 0.42398 0.43446 0.45395 0.47531 0.48766 0.49022 0.49871 0.51424 0.52064 0.52788 0.54289 0.55369 0.56062 0.56933 0.58129 0.59661 0.60623 0.61872 0.64241 0.65813 0.67532 0.76837 0.89198 0.91571 0.92301 0.94598 0.95795 0.97209 0.98445 1.00148 1.00716 1.01840 1.02702 1.03662 1.04976 1.05271 1.06485 1.07113 1.09451 1.10343 1.12123 1.16157 1.22797 1.23654 1.24142 1.26195 1.26758 1.28244 1.29797 1.30814 1.31546 1.32654 1.34224 1.35246 1.36375 1.36748 1.37204 1.38627 1.39023 1.40027 1.41089 1.43420 1.44896 1.44996 1.46692 1.47045 1.50175 1.50718 1.52839 1.55796 1.56693 1.58971 1.59058 1.61790 1.62284 1.66812 1.67915 1.71646 1.73536 1.73847 1.76659 1.80619 1.86154 1.94543 1.97340 1.99514 2.00107 2.00879 2.02640 2.05764 2.08918 2.15262 2.21758 2.25068 2.26238 2.26558 2.27621 2.30728 2.32133 2.37149 2.39825 2.44117 2.47113 2.48391 2.49577 2.56564 2.63053 2.66103 2.67020 2.70492 2.71408 2.77155 2.84245 2.85442 3.04738 3.08573 3.08905 3.09806 3.11423 3.12043 3.14315 3.15356 3.17980 3.19344 3.22387 3.26405 3.27594 3.28575 3.29315 3.29571 3.31896 3.42458 3.62157 3.67039 3.68031 3.69611 3.71218 3.77228 3.78086 3.79448 3.80184 3.81609 3.83422 3.83883 3.86258 3.87156 3.87436 3.89360 3.89610 3.90730 3.91711 3.97564 3.98260 4.08150 4.25082 4.26016 4.38857 4.64570 4.65995 4.95111 4.95675 4.97560 4.99141 5.01469 5.07440 5.32236 5.35559 5.36361 5.37724 5.42130 5.50093 5.61918 5.62697 5.63370 5.64973 5.66226 5.74976 6.30504 6.32790 6.35843 6.39662 6.42939 6.45641 6.46316 6.65463 6.66010 14.55265 49.85143 49.86022 49.86592 49.88695 49.91349 49.95229 66.82510 66.83947 66.85015 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H 0.965303 -0.409499 -0.370248 -0.351952 -0.900434 0.556066 0.520538 0.303947 0.289763 0.374457 -0.679952 0.324015 -0.675177 0.419919 0.382953 0.276271 -0.630132 0.306148 -0.609900 0.284547 -0.653219 0.276585 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 0.965303 -0.409499 -0.370248 -0.351952 0.176170 0.027017 0.021013 -0.034221 -0.021406 -0.002177 0.00000 6.95059983e-01 -1.69473033e+00 1.52431164e-01 7.23518911e+01 1.47428312e+00 6.86291375e+01 1.70273199e-01 -1.14005138e+00 5.76839403e+01 -6.7796 -1.5201 -0.0009 -0.0009 0.0007 2.2089 28.1641 39.0528 42.5943 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 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Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.3399,.3928,.1097;.5034,.3995,1.2665;1.5588,1.7116,-.3004;2.4851,-.3209,.3375;.5792,-.3026,-1.0128;.5138,-1.3058,-.8694;-.3474,.0908,-1.1882;.2531,2.9267,-.7692;-1.1857,.1785,1.5161;-2.1643,-1.8476,1.1319;-1.7285,.7811,-1.2888;-2.1821,.6302,-.4431;.3386,-2.8114,-.5091;-.4825,-2.9181,.0255;-1.5199,1.7401,-1.3174;1.0688,-3.1541,.0168;-2.1347,-.0404,1.4132;-2.5907,.3546,2.1632;-.6142,3.2556,-1.0615;-.4417,3.942,-1.7122;-1.9801,-2.7752,.8838;-2.7864,-3.1227,.4914; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 6Agua-BF3 CONF35 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 680.9227880728 22 22 22 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0218687460 0.000000 1.427557 0.000000 1.398284 2.300098 0.000000 1.368533 2.304207 2.322932 0.000000 1.523930 2.386187 2.350341 2.335887 0.000000 2.127542 2.733188 3.243490 2.512557 1.015462 0.000000 2.149992 2.616173 2.654856 3.243481 1.021758 1.671419 0.000000 2.893772 3.254675 1.844176 4.093094 3.254855 4.241669 2.928859 0.000000 2.898663 1.721658 3.630702 3.887574 3.121082 3.283529 2.832527 3.852913 0.000000 4.282936 3.490586 5.346042 4.957731 3.809592 3.386849 3.527194 5.678999 2.282558 0.000000 3.394332 3.414141 3.556509 4.649068 2.564339 3.091702 1.547289 2.966523 2.919765 3.599908 0.000000 3.572984 3.191799 3.896630 4.826682 2.969719 3.346260 2.052391 3.363070 2.243898 2.935987 0.971486 0.000000 3.413552 3.672825 4.689284 3.395107 2.570107 1.557995 3.058504 5.744581 3.919638 3.144216 4.217419 4.266458 0.000000 3.780256 3.676768 5.070185 3.955952 3.007638 2.095946 3.247283 5.944239 3.507819 2.280038 4.118730 3.962153 0.985565 0.000000 3.468434 3.545013 3.242409 4.798597 2.944732 3.689683 2.027708 2.202741 3.252496 4.391493 0.981832 1.560367 4.982282 4.957643 0.000000 3.558507 3.809199 4.900577 3.183710 3.070964 2.123622 3.739929 6.185405 4.293796 3.661101 5.001531 5.010086 0.962906 1.569179 5.695141 0.000000 3.736210 2.678504 4.432526 4.751670 3.649521 3.718295 3.158905 4.389477 0.979312 1.829173 2.853172 1.974249 4.182150 3.596733 3.317236 4.680555 0.000000 4.434866 3.221762 5.012880 5.436363 4.535079 4.646668 4.041490 4.827132 1.556925 2.468822 3.583477 2.652413 5.073993 4.441287 3.896183 5.505526 0.962549 0.000000 3.658585 3.850356 2.772141 4.934962 3.753274 4.702657 3.178493 0.972501 4.054490 5.766761 2.723307 3.119827 6.166087 6.270004 1.783960 6.714097 4.393090 4.766599 0.000000 4.369203 4.723838 3.312059 5.562355 4.421331 5.400228 3.887819 1.550129 5.013902 6.676448 3.438965 3.950647 6.903948 7.076881 2.483315 7.458280 5.337931 5.701374 0.961426 0.000000 4.653837 4.048878 5.835877 5.124513 4.032453 3.384145 3.895266 6.342811 3.123332 0.977786 4.175036 3.660380 2.705124 1.732020 5.044309 3.192366 2.789900 3.435957 6.482316 7.363904 0.000000 5.434198 4.881526 6.548067 5.971815 4.641347 4.005482 4.369920 6.886359 3.809147 1.556621 4.418995 3.914383 3.295957 2.359419 5.340593 3.884439 3.282506 3.863245 6.914600 7.762912 0.961649 0.000000 BF3H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.7727,1.2333,.3175;-.2472,.4357,1.3784;-2.1518,1.0201,.2289;-.417,2.5461,.4691;-.1604,.7377,-.987;.8176,.9962,-1.0757;-.2767,-.2655,-1.1419;-2.9764,-.6044,-.0579;.5391,-1.0947,1.4407;2.6184,-1.3732,.5412;-.5077,-1.7946,-1.1935;-.029,-2.1783,-.4403;2.3435,1.3107,-1.0736;2.8224,.5654,-.6415;-1.4625,-1.9035,-.992;2.5565,2.1108,-.5821;1.0109,-1.9236,1.2185;.965,-2.484,1.9998;-3.0791,-1.5305,-.3362;-3.918,-1.5849,-.8027;3.3573,-.9014,.1082;3.8351,-1.5533,-.4129; 0.9637609 0.6821861 0.5090951 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 292 RedAO= T EigKep= 1.82D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.551983263061 -783.551983263 1 7.811803429475e+02 -3.221195610179e+03 9.755623646417e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT51.900S Fri Sep 30 01:37:42 2022 -24.65504 -24.65179 -24.63964 -19.17461 -19.17106 -19.15217 -19.15063 -19.14653 -19.14247 -6.87137 -1.20811 -1.16649 -1.16199 -1.07605 -1.06107 -1.04605 -1.03941 -1.03225 -1.02543 -0.60000 -0.59759 -0.58524 -0.56908 -0.56602 -0.56321 -0.55269 -0.53248 -0.51055 -0.49964 -0.45596 -0.45182 -0.43608 -0.42476 -0.42245 -0.41394 -0.40673 -0.40246 -0.39316 -0.38378 -0.37675 -0.37318 -0.36545 -0.34923 -0.34517 -0.34428 -0.33745 -0.02128 0.00665 0.01529 0.03209 0.04970 0.05969 0.07339 0.08566 0.09460 0.10828 0.11324 0.12002 0.12941 0.13612 0.14056 0.15418 0.15569 0.15925 0.16454 0.17621 0.18558 0.18971 0.20468 0.20575 0.20991 0.22166 0.22818 0.23337 0.24072 0.24546 0.24967 0.25868 0.26821 0.27181 0.27304 0.28574 0.28721 0.29564 0.30384 0.30775 0.31851 0.32450 0.33718 0.34357 0.34816 0.35636 0.36447 0.38017 0.38640 0.40913 0.42398 0.43446 0.45395 0.47531 0.48766 0.49022 0.49871 0.51424 0.52064 0.52788 0.54289 0.55369 0.56062 0.56933 0.58129 0.59661 0.60623 0.61872 0.64241 0.65813 0.67532 0.76837 0.89198 0.91571 0.92301 0.94598 0.95795 0.97209 0.98445 1.00148 1.00716 1.01840 1.02702 1.03662 1.04976 1.05271 1.06485 1.07113 1.09451 1.10343 1.12123 1.16157 1.22797 1.23654 1.24142 1.26195 1.26758 1.28244 1.29797 1.30814 1.31546 1.32654 1.34224 1.35246 1.36375 1.36748 1.37204 1.38627 1.39023 1.40027 1.41089 1.43420 1.44896 1.44996 1.46692 1.47045 1.50175 1.50718 1.52839 1.55796 1.56693 1.58971 1.59058 1.61790 1.62284 1.66812 1.67915 1.71646 1.73536 1.73847 1.76659 1.80619 1.86154 1.94543 1.97340 1.99514 2.00107 2.00879 2.02640 2.05764 2.08918 2.15262 2.21758 2.25068 2.26238 2.26558 2.27621 2.30728 2.32133 2.37149 2.39825 2.44117 2.47113 2.48391 2.49577 2.56564 2.63053 2.66103 2.67020 2.70492 2.71408 2.77155 2.84245 2.85442 3.04738 3.08573 3.08905 3.09806 3.11423 3.12043 3.14315 3.15356 3.17980 3.19344 3.22387 3.26405 3.27594 3.28575 3.29315 3.29571 3.31896 3.42458 3.62157 3.67039 3.68031 3.69611 3.71218 3.77228 3.78086 3.79448 3.80184 3.81609 3.83422 3.83883 3.86258 3.87156 3.87436 3.89360 3.89610 3.90730 3.91711 3.97564 3.98260 4.08149 4.25082 4.26016 4.38857 4.64570 4.65995 4.95111 4.95675 4.97560 4.99141 5.01469 5.07440 5.32236 5.35559 5.36361 5.37724 5.42130 5.50093 5.61918 5.62697 5.63370 5.64973 5.66226 5.74976 6.30504 6.32790 6.35843 6.39662 6.42939 6.45641 6.46316 6.65463 6.66010 14.55265 49.85143 49.86022 49.86592 49.88695 49.91349 49.95229 66.82510 66.83947 66.85015 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H 0.965303 -0.409499 -0.370248 -0.351952 -0.900434 0.556066 0.520538 0.303947 0.289763 0.374457 -0.679952 0.324015 -0.675177 0.419919 0.382953 0.276271 -0.630132 0.306148 -0.609900 0.284547 -0.653219 0.276585 -0.00000 1.7667 -4.3076 0.3874 4.6719 -48.0067 -59.5064 -62.6156 1.1032 4.2192 -5.0463 8.7029 -2.7968 -5.9061 1.1032 4.2192 -5.0463 -29.0281 -19.7104 23.0451 30.9555 -24.0153 -26.3030 -4.7428 -13.0565 12.1520 -3.2492 -1063.2267 -832.2383 -330.3554 12.7200 24.2441 -4.7326 -49.3860 21.6476 -32.6778 -289.5955 -284.3698 -180.0583 57.0661 19.4603 -19.0592 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-230 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-BF3 CONF35 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5519833 RMSD=8.062e-10 Dipole=-1.8095335,-0.0644725,0.3160482 Quadrupole=-2.4554758,4.792075,-2.3365992,0.6310538,-4.9576042,-3.8886553 PG=C01 [X(B1F3H12O6)] 0 1.3398877708 0.3928282303 0.1096883935 0 0.5033968467 0.3995373846 1.2664751366 0 1.5587647492 1.7115739754 -0.3004353321 0 2.485140229 -0.3208912928 0.3374715843 0 0.5791535894 -0.3026241461 -1.0128051184 0 0.5137658584 -1.3057847234 -0.8694291878 0 -0.347368794 0.0908169038 -1.1881631117 0 0.2530832504 2.9266783802 -0.7691595086 0 -1.185667571 0.1784542537 1.5160529533 0 -2.1643011743 -1.8475631983 1.1318659576 0 -1.7284949612 0.7810826362 -1.2888013999 0 -2.1820914106 0.6301973164 -0.4430653839 0 0.3386009886 -2.8113742418 -0.5090618787 0 -0.4824781449 -2.9180976674 0.0255204666 0 -1.5199079201 1.7400759478 -1.3173812076 0 1.0688235507 -3.1541221763 0.0167581311 0 -2.1346543338 -0.0403978092 1.4131970018 0 -2.5907442856 0.3546356111 2.1631508936 0 -0.6141773087 3.2555575048 -1.0614888993 0 -0.4417136313 3.9420057477 -1.7121696908 0 -1.9800947017 -2.775244097 0.8837917201 0 -2.7863795642 -3.1226683697 0.49140182 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.3399,.3928,.1097;.5034,.3995,1.2665;1.5588,1.7116,-.3004;2.4851,-.3209,.3375;.5792,-.3026,-1.0128;.5138,-1.3058,-.8694;-.3474,.0908,-1.1882;.2531,2.9267,-.7692;-1.1857,.1785,1.5161;-2.1643,-1.8476,1.1319;-1.7285,.7811,-1.2888;-2.1821,.6302,-.4431;.3386,-2.8114,-.5091;-.4825,-2.9181,.0255;-1.5199,1.7401,-1.3174;1.0688,-3.1541,.0168;-2.1347,-.0404,1.4132;-2.5907,.3546,2.1632;-.6142,3.2556,-1.0615;-.4417,3.942,-1.7122;-1.9801,-2.7752,.8838;-2.7864,-3.1227,.4914; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 6Agua-BF3 CONF35 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 680.9227880728 22 22 22 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0218687460 0.000000 1.427557 0.000000 1.398284 2.300098 0.000000 1.368533 2.304207 2.322932 0.000000 1.523930 2.386187 2.350341 2.335887 0.000000 2.127542 2.733188 3.243490 2.512557 1.015462 0.000000 2.149992 2.616173 2.654856 3.243481 1.021758 1.671419 0.000000 2.893772 3.254675 1.844176 4.093094 3.254855 4.241669 2.928859 0.000000 2.898663 1.721658 3.630702 3.887574 3.121082 3.283529 2.832527 3.852913 0.000000 4.282936 3.490586 5.346042 4.957731 3.809592 3.386849 3.527194 5.678999 2.282558 0.000000 3.394332 3.414141 3.556509 4.649068 2.564339 3.091702 1.547289 2.966523 2.919765 3.599908 0.000000 3.572984 3.191799 3.896630 4.826682 2.969719 3.346260 2.052391 3.363070 2.243898 2.935987 0.971486 0.000000 3.413552 3.672825 4.689284 3.395107 2.570107 1.557995 3.058504 5.744581 3.919638 3.144216 4.217419 4.266458 0.000000 3.780256 3.676768 5.070185 3.955952 3.007638 2.095946 3.247283 5.944239 3.507819 2.280038 4.118730 3.962153 0.985565 0.000000 3.468434 3.545013 3.242409 4.798597 2.944732 3.689683 2.027708 2.202741 3.252496 4.391493 0.981832 1.560367 4.982282 4.957643 0.000000 3.558507 3.809199 4.900577 3.183710 3.070964 2.123622 3.739929 6.185405 4.293796 3.661101 5.001531 5.010086 0.962906 1.569179 5.695141 0.000000 3.736210 2.678504 4.432526 4.751670 3.649521 3.718295 3.158905 4.389477 0.979312 1.829173 2.853172 1.974249 4.182150 3.596733 3.317236 4.680555 0.000000 4.434866 3.221762 5.012880 5.436363 4.535079 4.646668 4.041490 4.827132 1.556925 2.468822 3.583477 2.652413 5.073993 4.441287 3.896183 5.505526 0.962549 0.000000 3.658585 3.850356 2.772141 4.934962 3.753274 4.702657 3.178493 0.972501 4.054490 5.766761 2.723307 3.119827 6.166087 6.270004 1.783960 6.714097 4.393090 4.766599 0.000000 4.369203 4.723838 3.312059 5.562355 4.421331 5.400228 3.887819 1.550129 5.013902 6.676448 3.438965 3.950647 6.903948 7.076881 2.483315 7.458280 5.337931 5.701374 0.961426 0.000000 4.653837 4.048878 5.835877 5.124513 4.032453 3.384145 3.895266 6.342811 3.123332 0.977786 4.175036 3.660380 2.705124 1.732020 5.044309 3.192366 2.789900 3.435957 6.482316 7.363904 0.000000 5.434198 4.881526 6.548067 5.971815 4.641347 4.005482 4.369920 6.886359 3.809147 1.556621 4.418995 3.914383 3.295957 2.359419 5.340593 3.884439 3.282506 3.863245 6.914600 7.762912 0.961649 0.000000 BF3H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.7727,1.2333,.3175;-.2472,.4357,1.3784;-2.1518,1.0201,.2289;-.417,2.5461,.4691;-.1604,.7377,-.987;.8176,.9962,-1.0757;-.2767,-.2655,-1.1419;-2.9764,-.6044,-.0579;.5391,-1.0947,1.4407;2.6184,-1.3732,.5412;-.5077,-1.7946,-1.1935;-.029,-2.1783,-.4403;2.3435,1.3107,-1.0736;2.8224,.5654,-.6415;-1.4625,-1.9035,-.992;2.5565,2.1108,-.5821;1.0109,-1.9236,1.2185;.965,-2.484,1.9998;-3.0791,-1.5305,-.3362;-3.918,-1.5849,-.8027;3.3573,-.9014,.1082;3.8351,-1.5533,-.4129; 0.9637609 0.6821861 0.5090951 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 292 RedAO= T EigKep= 1.82D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.551983263061 -783.551983263 1 7.811803429475e+02 -3.221195610179e+03 9.755623646417e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.7944 159.07 0.0282 0.000 45 47 -0.13320 46 47 0.65963 46 48 -0.15320 -783.265543451 2 Singlet-A 7.8889 157.16 0.0416 0.000 43 47 0.43910 43 48 0.10161 43 50 0.10891 44 47 0.49368 44 48 0.12166 3 Singlet-A 7.9604 155.75 0.0563 0.000 45 47 0.61399 45 48 -0.22024 46 48 -0.20082 4 Singlet-A 8.0209 154.58 0.0269 0.000 43 47 0.48842 43 48 0.11993 44 47 -0.44421 44 48 -0.11505 44 49 0.12932 5 Singlet-A 8.2855 149.64 0.0617 0.000 42 47 0.66000 42 49 0.15302 6 Singlet-A 8.4292 147.09 0.0132 0.000 45 47 0.28674 45 48 0.23838 45 49 0.13729 46 47 0.21710 46 48 0.47583 46 49 0.21233 7 Singlet-A 8.6956 142.58 0.0232 0.000 40 47 -0.20007 41 47 -0.20842 44 47 -0.15627 44 48 0.29246 44 49 -0.24912 45 48 0.35029 46 48 -0.27058 8 Singlet-A 8.7333 141.97 0.0132 0.000 44 47 0.10894 44 48 -0.33681 44 49 0.20724 45 48 0.41162 45 49 0.15929 46 48 -0.28184 9 Singlet-A 8.8368 140.30 0.0042 0.000 40 47 0.10464 41 47 0.60687 44 48 0.20121 44 49 -0.16774 10 Singlet-A 8.8828 139.58 0.0130 0.000 40 47 0.35437 41 47 -0.20989 43 47 -0.14544 43 48 0.38712 43 49 -0.16470 43 50 0.19778 44 48 0.19199 44 50 0.15521 11 Singlet-A 8.9142 139.09 0.0106 0.000 40 47 0.53668 43 47 0.12394 43 48 -0.29277 43 49 0.18426 44 49 -0.11713 44 50 -0.16043 12 Singlet-A 8.9382 138.71 0.0057 0.000 41 47 0.11951 45 49 -0.24281 46 48 -0.15743 46 49 0.61548 13 Singlet-A 9.1068 136.14 0.0055 0.000 39 47 0.13051 43 48 -0.22505 43 49 0.16227 43 50 0.10321 44 48 0.30379 44 49 0.48505 44 50 0.19277 14 Singlet-A 9.1279 135.83 0.0019 0.000 39 47 0.64629 44 48 -0.10316 44 49 -0.11649 15 Singlet-A 9.1636 135.30 0.0060 0.000 39 47 -0.11814 43 49 0.12121 45 48 -0.25428 45 49 0.56251 46 48 -0.11568 46 49 0.19156 16 Singlet-A 9.1682 135.23 0.0152 0.000 38 47 0.14715 43 49 0.48390 43 50 0.29908 44 48 -0.21610 45 49 -0.17496 17 Singlet-A 9.3032 133.27 0.0104 0.000 35 47 -0.11168 36 47 -0.11791 38 47 0.53776 42 48 0.18575 42 49 -0.21048 42 50 0.10024 43 49 -0.12447 43 50 -0.13158 44 50 -0.10821 18 Singlet-A 9.3609 132.45 0.0013 0.000 43 48 0.37335 43 49 0.30992 43 50 -0.27144 44 48 0.14888 44 49 0.18591 44 50 -0.32128 19 Singlet-A 9.4113 131.74 0.0057 0.000 38 47 0.34603 42 48 -0.34568 42 49 0.32998 42 50 -0.14981 45 50 0.13105 46 50 -0.25331 20 Singlet-A 9.4672 130.96 0.0010 0.000 42 48 -0.20552 42 49 0.17964 43 50 0.10714 45 50 -0.16212 46 50 0.58851 PT3023.500S Fri Sep 30 01:44:52 2022 -24.65504 -24.65179 -24.63964 -19.17461 -19.17106 -19.15217 -19.15063 -19.14653 -19.14247 -6.87137 -1.20811 -1.16649 -1.16199 -1.07605 -1.06107 -1.04605 -1.03941 -1.03225 -1.02543 -0.60000 -0.59759 -0.58524 -0.56908 -0.56602 -0.56321 -0.55269 -0.53248 -0.51055 -0.49964 -0.45596 -0.45182 -0.43608 -0.42476 -0.42245 -0.41394 -0.40673 -0.40246 -0.39316 -0.38378 -0.37675 -0.37318 -0.36545 -0.34923 -0.34517 -0.34428 -0.33745 -0.02128 0.00665 0.01529 0.03209 0.04970 0.05969 0.07339 0.08566 0.09460 0.10828 0.11324 0.12002 0.12941 0.13612 0.14056 0.15418 0.15569 0.15925 0.16454 0.17621 0.18558 0.18971 0.20468 0.20575 0.20991 0.22166 0.22818 0.23337 0.24072 0.24546 0.24967 0.25868 0.26821 0.27181 0.27304 0.28574 0.28721 0.29564 0.30384 0.30775 0.31851 0.32450 0.33718 0.34357 0.34816 0.35636 0.36447 0.38017 0.38640 0.40913 0.42398 0.43446 0.45395 0.47531 0.48766 0.49022 0.49871 0.51424 0.52064 0.52788 0.54289 0.55369 0.56062 0.56933 0.58129 0.59661 0.60623 0.61872 0.64241 0.65813 0.67532 0.76837 0.89198 0.91571 0.92301 0.94598 0.95795 0.97209 0.98445 1.00148 1.00716 1.01840 1.02702 1.03662 1.04976 1.05271 1.06485 1.07113 1.09451 1.10343 1.12123 1.16157 1.22797 1.23654 1.24142 1.26195 1.26758 1.28244 1.29797 1.30814 1.31546 1.32654 1.34224 1.35246 1.36375 1.36748 1.37204 1.38627 1.39023 1.40027 1.41089 1.43420 1.44896 1.44996 1.46692 1.47045 1.50175 1.50718 1.52839 1.55796 1.56693 1.58971 1.59058 1.61790 1.62284 1.66812 1.67915 1.71646 1.73536 1.73847 1.76659 1.80619 1.86154 1.94543 1.97340 1.99514 2.00107 2.00879 2.02640 2.05764 2.08918 2.15262 2.21758 2.25068 2.26238 2.26558 2.27621 2.30728 2.32133 2.37149 2.39825 2.44117 2.47113 2.48391 2.49577 2.56564 2.63053 2.66103 2.67020 2.70492 2.71408 2.77155 2.84245 2.85442 3.04738 3.08573 3.08905 3.09806 3.11423 3.12043 3.14315 3.15356 3.17980 3.19344 3.22387 3.26405 3.27594 3.28575 3.29315 3.29571 3.31896 3.42458 3.62157 3.67039 3.68031 3.69611 3.71218 3.77228 3.78086 3.79448 3.80184 3.81609 3.83422 3.83883 3.86258 3.87156 3.87436 3.89360 3.89610 3.90730 3.91711 3.97564 3.98260 4.08149 4.25082 4.26016 4.38857 4.64570 4.65995 4.95111 4.95675 4.97560 4.99141 5.01469 5.07440 5.32236 5.35559 5.36361 5.37724 5.42130 5.50093 5.61918 5.62697 5.63370 5.64973 5.66226 5.74976 6.30504 6.32790 6.35843 6.39662 6.42939 6.45641 6.46316 6.65463 6.66010 14.55265 49.85143 49.86022 49.86592 49.88695 49.91349 49.95229 66.82510 66.83947 66.85015 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H 0.965303 -0.409499 -0.370248 -0.351952 -0.900434 0.556066 0.520538 0.303947 0.289763 0.374457 -0.679952 0.324015 -0.675177 0.419919 0.382953 0.276271 -0.630132 0.306148 -0.609900 0.284547 -0.653219 0.276585 -0.00000 1.7667 -4.3076 0.3874 4.6719 -48.0067 -59.5064 -62.6156 1.1032 4.2192 -5.0463 8.7029 -2.7968 -5.9061 1.1032 4.2192 -5.0463 -29.0281 -19.7104 23.0451 30.9555 -24.0153 -26.3030 -4.7428 -13.0565 12.1520 -3.2492 -1063.2267 -832.2383 -330.3554 12.7200 24.2441 -4.7326 -49.3860 21.6476 -32.6778 -289.5955 -284.3698 -180.0583 57.0661 19.4603 -19.0592 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-230 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-BF3CONF35 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5519833 RMSD=8.060e-10 PG=C01 [X(B1F3H12O6)] 0 1.3398877708 0.3928282303 0.1096883935 0 0.5033968467 0.3995373846 1.2664751366 0 1.5587647492 1.7115739754 -0.3004353321 0 2.485140229 -0.3208912928 0.3374715843 0 0.5791535894 -0.3026241461 -1.0128051184 0 0.5137658584 -1.3057847234 -0.8694291878 0 -0.347368794 0.0908169038 -1.1881631117 0 0.2530832504 2.9266783802 -0.7691595086 0 -1.185667571 0.1784542537 1.5160529533 0 -2.1643011743 -1.8475631983 1.1318659576 0 -1.7284949612 0.7810826362 -1.2888013999 0 -2.1820914106 0.6301973164 -0.4430653839 0 0.3386009886 -2.8113742418 -0.5090618787 0 -0.4824781449 -2.9180976674 0.0255204666 0 -1.5199079201 1.7400759478 -1.3173812076 0 1.0688235507 -3.1541221763 0.0167581311 0 -2.1346543338 -0.0403978092 1.4131970018 0 -2.5907442856 0.3546356111 2.1631508936 0 -0.6141773087 3.2555575048 -1.0614888993 0 -0.4417136313 3.9420057477 -1.7121696908 0 -1.9800947017 -2.775244097 0.8837917201 0 -2.7863795642 -3.1226683697 0.49140182 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.3399,.3928,.1097;.5034,.3995,1.2665;1.5588,1.7116,-.3004;2.4851,-.3209,.3375;.5792,-.3026,-1.0128;.5138,-1.3058,-.8694;-.3474,.0908,-1.1882;.2531,2.9267,-.7692;-1.1857,.1785,1.5161;-2.1643,-1.8476,1.1319;-1.7285,.7811,-1.2888;-2.1821,.6302,-.4431;.3386,-2.8114,-.5091;-.4825,-2.9181,.0255;-1.5199,1.7401,-1.3174;1.0688,-3.1541,.0168;-2.1347,-.0404,1.4132;-2.5907,.3546,2.1632;-.6142,3.2556,-1.0615;-.4417,3.942,-1.7122;-1.9801,-2.7752,.8838;-2.7864,-3.1227,.4914; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 6Agua-BF3 CONF35 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 558 A 498 A 498 712 558 46 46 680.9227880728 22 22 22 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0218687460 0.000000 1.427557 0.000000 1.398284 2.300098 0.000000 1.368533 2.304207 2.322932 0.000000 1.523930 2.386187 2.350341 2.335887 0.000000 2.127542 2.733188 3.243490 2.512557 1.015462 0.000000 2.149992 2.616173 2.654856 3.243481 1.021758 1.671419 0.000000 2.893772 3.254675 1.844176 4.093094 3.254855 4.241669 2.928859 0.000000 2.898663 1.721658 3.630702 3.887574 3.121082 3.283529 2.832527 3.852913 0.000000 4.282936 3.490586 5.346042 4.957731 3.809592 3.386849 3.527194 5.678999 2.282558 0.000000 3.394332 3.414141 3.556509 4.649068 2.564339 3.091702 1.547289 2.966523 2.919765 3.599908 0.000000 3.572984 3.191799 3.896630 4.826682 2.969719 3.346260 2.052391 3.363070 2.243898 2.935987 0.971486 0.000000 3.413552 3.672825 4.689284 3.395107 2.570107 1.557995 3.058504 5.744581 3.919638 3.144216 4.217419 4.266458 0.000000 3.780256 3.676768 5.070185 3.955952 3.007638 2.095946 3.247283 5.944239 3.507819 2.280038 4.118730 3.962153 0.985565 0.000000 3.468434 3.545013 3.242409 4.798597 2.944732 3.689683 2.027708 2.202741 3.252496 4.391493 0.981832 1.560367 4.982282 4.957643 0.000000 3.558507 3.809199 4.900577 3.183710 3.070964 2.123622 3.739929 6.185405 4.293796 3.661101 5.001531 5.010086 0.962906 1.569179 5.695141 0.000000 3.736210 2.678504 4.432526 4.751670 3.649521 3.718295 3.158905 4.389477 0.979312 1.829173 2.853172 1.974249 4.182150 3.596733 3.317236 4.680555 0.000000 4.434866 3.221762 5.012880 5.436363 4.535079 4.646668 4.041490 4.827132 1.556925 2.468822 3.583477 2.652413 5.073993 4.441287 3.896183 5.505526 0.962549 0.000000 3.658585 3.850356 2.772141 4.934962 3.753274 4.702657 3.178493 0.972501 4.054490 5.766761 2.723307 3.119827 6.166087 6.270004 1.783960 6.714097 4.393090 4.766599 0.000000 4.369203 4.723838 3.312059 5.562355 4.421331 5.400228 3.887819 1.550129 5.013902 6.676448 3.438965 3.950647 6.903948 7.076881 2.483315 7.458280 5.337931 5.701374 0.961426 0.000000 4.653837 4.048878 5.835877 5.124513 4.032453 3.384145 3.895266 6.342811 3.123332 0.977786 4.175036 3.660380 2.705124 1.732020 5.044309 3.192366 2.789900 3.435957 6.482316 7.363904 0.000000 5.434198 4.881526 6.548067 5.971815 4.641347 4.005482 4.369920 6.886359 3.809147 1.556621 4.418995 3.914383 3.295957 2.359419 5.340593 3.884439 3.282506 3.863245 6.914600 7.762912 0.961649 0.000000 BF3H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.7727,1.2333,.3175;-.2472,.4357,1.3784;-2.1518,1.0201,.2289;-.417,2.5461,.4691;-.1604,.7377,-.987;.8176,.9962,-1.0757;-.2767,-.2655,-1.1419;-2.9764,-.6044,-.0579;.5391,-1.0947,1.4407;2.6184,-1.3732,.5412;-.5077,-1.7946,-1.1935;-.029,-2.1783,-.4403;2.3435,1.3107,-1.0736;2.8224,.5654,-.6415;-1.4625,-1.9035,-.992;2.5565,2.1108,-.5821;1.0109,-1.9236,1.2185;.965,-2.484,1.9998;-3.0791,-1.5305,-.3362;-3.918,-1.5849,-.8027;3.3573,-.9014,.1082;3.8351,-1.5533,-.4129; 0.9637609 0.6821861 0.5090951 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 498 RedAO= T EigKep= 4.68D-05 NBF= 498 NBsUse= 498 1.00D-06 EigRej= -1.00D+00 NBFU= 498 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 558 558 558 558 558 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.556857273921 -783.594102588288 -0.037245314367 -783.594295201878 -0.000192613589 -783.594552898702 -0.000257696824 -783.594569405894 -0.000016507192 -783.594570530920 -0.000001125026 -783.594570612156 -0.000000081236 -783.594570624491 -0.000000012335 -783.594570624574 -0.000000000083 -783.594570624675 -0.000000000101 -783.594570625 10 7.810574230148e+02 -3.221385145957e+03 9.758322329902e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414945058 LenY= 1414633136 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1494.200S Fri Sep 30 01:48:21 2022 -24.65201 -24.64922 -24.63745 -19.17110 -19.16840 -19.15123 -19.14984 -19.14490 -19.14134 -6.85993 -1.20337 -1.16246 -1.15796 -1.07228 -1.05760 -1.04381 -1.03653 -1.02997 -1.02268 -0.59568 -0.59372 -0.58135 -0.56669 -0.56306 -0.56091 -0.54998 -0.52836 -0.50662 -0.49622 -0.45441 -0.45061 -0.43451 -0.42333 -0.42017 -0.41242 -0.40577 -0.40139 -0.39195 -0.38261 -0.37538 -0.37190 -0.36361 -0.34882 -0.34491 -0.34334 -0.33674 -0.02071 0.00654 0.01474 0.03140 0.04852 0.05865 0.07283 0.08423 0.09293 0.10773 0.11265 0.11802 0.12903 0.13420 0.13870 0.15334 0.15394 0.15766 0.16171 0.17450 0.18158 0.18499 0.19922 0.20240 0.20490 0.21589 0.22330 0.22873 0.23541 0.24008 0.24347 0.25338 0.25810 0.26259 0.26515 0.27375 0.27879 0.28672 0.29224 0.29979 0.31154 0.31817 0.31860 0.33072 0.33694 0.34472 0.35400 0.37287 0.38178 0.39264 0.40261 0.41671 0.42103 0.43211 0.44576 0.45986 0.46619 0.47508 0.48283 0.49377 0.49536 0.50839 0.51063 0.52440 0.53103 0.54028 0.54441 0.56447 0.57385 0.58458 0.59128 0.60874 0.61703 0.64048 0.64952 0.65302 0.65808 0.67305 0.68607 0.70009 0.70125 0.70655 0.72969 0.73980 0.77059 0.77990 0.78852 0.81172 0.81240 0.83364 0.83675 0.84274 0.84782 0.85442 0.87590 0.87999 0.88486 0.90553 0.91961 0.93048 0.94146 0.95495 0.96360 0.96961 0.97187 0.98197 1.00512 1.01010 1.02279 1.02343 1.03064 1.03642 1.04659 1.06073 1.07573 1.08758 1.09438 1.10112 1.11519 1.12597 1.14323 1.14563 1.15266 1.16067 1.17332 1.17874 1.18127 1.19927 1.22119 1.22841 1.23595 1.25141 1.25947 1.27569 1.27926 1.28783 1.29964 1.30178 1.32667 1.32838 1.33204 1.33833 1.34898 1.36697 1.37806 1.38967 1.39075 1.41045 1.41578 1.42389 1.42788 1.43091 1.44853 1.45617 1.49762 1.50539 1.52136 1.52906 1.54103 1.54602 1.55468 1.56473 1.57827 1.58691 1.60388 1.60755 1.63239 1.64408 1.66507 1.68872 1.69593 1.71532 1.72609 1.74531 1.74988 1.77497 1.78259 1.79432 1.80680 1.83766 1.86374 1.91462 1.92415 1.97741 1.99179 2.04296 2.04981 2.09657 2.10754 2.12238 2.16165 2.17157 2.19150 2.22809 2.27217 2.29361 2.35421 2.39488 2.40150 2.56216 2.57599 2.62436 2.65088 2.68197 2.69113 2.71444 2.73790 2.74868 2.75878 2.79240 2.80261 2.81519 2.82885 2.83943 2.90431 2.94222 3.00566 3.03117 3.11514 3.12873 3.13610 3.14596 3.16729 3.18037 3.19254 3.22938 3.28119 3.30209 3.31695 3.32959 3.34030 3.36080 3.36252 3.37462 3.39605 3.40988 3.42502 3.42851 3.43809 3.45285 3.45501 3.46669 3.48529 3.50052 3.50952 3.52844 3.54774 3.61618 3.65145 3.67868 3.73528 3.74235 3.75576 3.78477 3.79765 3.83505 3.97970 3.99385 4.00668 4.02457 4.05777 4.07618 4.07928 4.12446 4.16354 4.18207 4.19803 4.23523 4.27511 4.28580 4.31942 4.32491 4.34044 4.37350 4.41453 4.60387 4.61320 4.61765 4.62503 4.65116 4.65900 4.66973 4.68432 4.69780 4.71628 4.72005 4.74374 4.75798 4.76677 4.78645 4.80219 4.81333 4.82106 4.82885 4.86901 4.89214 4.92204 4.95726 4.96687 4.98241 4.99419 5.01210 5.03823 5.06297 5.07084 5.08889 5.10361 5.11466 5.11990 5.13235 5.14785 5.15655 5.17378 5.20199 5.20595 5.23179 5.24506 5.25966 5.26310 5.28560 5.29697 5.31170 5.31877 5.34535 5.35018 5.37405 5.39349 5.41371 5.43758 5.44691 5.46214 5.47322 5.49590 5.51083 5.52444 5.52853 5.56541 5.56845 5.59144 5.60060 5.61543 5.62796 5.65202 5.67657 5.69279 5.72076 5.73550 5.75805 5.76392 5.77996 5.81435 5.84419 5.87478 5.90068 6.09817 6.40866 6.43348 6.47799 6.50769 6.53542 6.59367 6.64873 6.65074 6.65501 6.65926 6.69483 6.72427 6.74033 6.76884 6.77915 6.80807 6.86466 6.90128 6.90998 6.94704 6.95623 6.96301 6.97526 6.97768 6.99613 7.00506 7.01955 7.03520 7.04226 7.07145 7.11083 7.17193 7.19982 7.23500 7.34426 7.36472 7.43752 7.47059 7.48727 7.64965 8.00756 8.04103 14.33312 14.34179 14.35523 14.38296 14.38609 14.39259 14.40455 14.40789 14.41105 14.41823 14.42618 14.44038 14.44817 14.44979 14.45551 14.47905 14.49671 14.57367 14.64230 14.65037 14.65469 14.66889 14.69344 14.79731 14.94036 15.02753 15.03109 15.04656 15.05096 15.06657 16.02210 19.33290 19.34709 19.36616 19.38057 19.38395 19.38641 19.40638 19.42882 19.44915 19.47129 19.54450 19.57795 19.59552 19.62900 19.65521 49.96960 49.98540 50.00087 50.00513 50.03626 50.08825 66.99969 67.07482 67.08926 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H 1.187334 -0.487181 -0.409928 -0.381551 -1.056712 0.588647 0.603037 0.358261 0.358829 0.401085 -0.706862 0.299813 -0.690013 0.457186 0.393039 0.239068 -0.632868 0.264810 -0.613069 0.239738 -0.649438 0.236773 -0.00000 1.8187 -4.2098 0.2836 4.5946 -47.8982 -58.9781 -61.9341 1.2375 3.9336 -4.8759 8.3719 -2.7080 -5.6640 1.2375 3.9336 -4.8759 -26.3647 -19.5640 21.7696 29.4273 -23.3512 -25.4759 -4.3212 -12.5546 11.6423 -3.3324 -1064.2824 -828.5203 -327.2941 13.7201 23.4361 -3.3205 -48.4206 19.9976 -31.2265 -288.8093 -282.4838 -178.4793 55.7098 18.3973 -18.1041 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-230 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-BF3 CONF35 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5945706 RMSD=3.285e-09 Dipole=-1.7826123,-0.1046962,0.2810566 Quadrupole=-2.4486238,4.7267178,-2.278094,0.5199329,-4.7270731,-3.664156 PG=C01 [X(B1F3H12O6)] 0 1.3398877708 0.3928282303 0.1096883935 0 0.5033968467 0.3995373846 1.2664751366 0 1.5587647492 1.7115739754 -0.3004353321 0 2.485140229 -0.3208912928 0.3374715843 0 0.5791535894 -0.3026241461 -1.0128051184 0 0.5137658584 -1.3057847234 -0.8694291878 0 -0.347368794 0.0908169038 -1.1881631117 0 0.2530832504 2.9266783802 -0.7691595086 0 -1.185667571 0.1784542537 1.5160529533 0 -2.1643011743 -1.8475631983 1.1318659576 0 -1.7284949612 0.7810826362 -1.2888013999 0 -2.1820914106 0.6301973164 -0.4430653839 0 0.3386009886 -2.8113742418 -0.5090618787 0 -0.4824781449 -2.9180976674 0.0255204666 0 -1.5199079201 1.7400759478 -1.3173812076 0 1.0688235507 -3.1541221763 0.0167581311 0 -2.1346543338 -0.0403978092 1.4131970018 0 -2.5907442856 0.3546356111 2.1631508936 0 -0.6141773087 3.2555575048 -1.0614888993 0 -0.4417136313 3.9420057477 -1.7121696908 0 -1.9800947017 -2.775244097 0.8837917201 0 -2.7863795642 -3.1226683697 0.49140182