Gaussian 16 GINC-ESTREMERA LAMSABHI Optimization basicity/ CONF48 water EM64L-G16RevC.01 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 23 23 46 46 298 (5D, 7F) 6-311+G(d,p) 63 63 C1[X(BF3H13O6)] C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 163.80260959999998 1 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.0724,-1.1435,.6982;1.0142,-2.1804,.689;-1.1696,-1.6432,1.085;.4907,-.1484,1.5757;-.0232,-.5291,-.6589;-1.0538,.7089,-.7667;1.277,-.037,-1.2211;4.1107,-1.9739,-1.2053;-.502,2.2736,1.7515;-4.388,.8867,.4142;2.2014,.2362,-1.5908;2.3953,1.1317,-1.2706;-1.7208,1.4629,-.766;-1.4665,2.0643,.0323;2.9093,-.43,-1.1667;-2.642,1.0411,-.5695;-1.0582,2.8659,1.2306;-.4606,3.5644,.9357;3.7779,-1.355,-.5432;3.2058,-1.8846,.0283;-3.9502,.3762,-.2774;-3.7351,-.4659,.1424;-.3632,-1.1575,-1.3119; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141335/Gau-27278.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141335/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/wa #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization basicity/ CONF48 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 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 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 5 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4008 1.3934 1.3912 1.4927 1.6145 1.4996 0.9679 1.0066 1.0325 0.9656 0.9652 0.9646 0.9705 1.0605 1.0313 1.0321 1.4984 1.4138 1.4963 0.9654 0.9666 0.9652 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 2 2 2 3 3 4 1 1 1 6 6 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 5 5 5 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 109.6118 109.3566 109.9866 110.4496 110.0497 107.3561 114.6579 114.8558 111.6309 106.0697 103.2144 105.3482 107.7551 106.7499 108.3228 105.8958 106.5841 108.1168 105.0912 104.5996 108.1492 109.191 104.9591 104.8086 107.554 104.542 106.1317 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 5 5 13 11 13 5 5 13 11 13 6 7 14 15 16 6 7 14 15 16 13 11 17 19 21 13 11 17 19 21 9 18 1 1 1 9 18 1 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 177.4821 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 183.1694 176.5538 175.8769 177.8103 183.5058 177.2973 180.3107 179.7281 180.8007 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 2 2 2 3 3 3 4 4 4 1 1 6 6 23 23 1 1 7 7 23 23 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 13 13 13 13 13 13 19 19 19 19 17 17 17 17 21 21 21 21 6 7 23 6 7 23 6 7 23 12 15 12 15 12 15 14 16 14 16 14 16 8 20 8 20 9 18 9 18 10 22 10 22 -178.4933 -55.2407 64.5944 60.6473 -176.1001 -56.2651 -59.5997 63.653 -176.512 -85.5327 30.2773 42.7427 158.5527 152.2118 -91.9782 49.5033 -64.2527 -78.1474 168.0965 170.6408 56.8848 109.2075 -2.273 -135.8386 112.6809 -17.5868 93.3342 95.4324 -153.6467 132.1901 20.9033 19.1846 -92.1022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 308 A 298 A 464 308 674.1655921308 23 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= 298 RedAO= T EigKep= 1.86D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 42 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00156 0.00210 0.00324 0.00495 0.00704 0.00966 0.01115 0.02052 0.02474 0.03014 0.03124 0.03486 0.03699 0.04026 0.04174 0.04545 0.05157 0.05289 0.05511 0.05956 0.06293 0.06353 0.07128 0.07279 0.07383 0.09055 0.09161 0.09880 0.10317 0.10827 0.11391 0.11842 0.12179 0.13750 0.14546 0.15312 0.15924 0.16131 0.16894 0.20122 0.24126 0.25676 0.26555 0.32510 0.37611 0.40155 0.40880 0.41662 0.43337 0.44249 0.45813 0.48237 0.53125 0.53384 0.53835 0.54142 0.54345 0.54572 0.54707 0.57297 0.60045 0.68726 0.82909 -7.99561969e-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 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 2.67818 2.67583 2.66894 2.78162 3.11128 2.89085 1.82757 1.90099 1.94315 1.82780 1.83656 1.82668 1.83668 1.98287 1.93198 1.93875 2.95265 2.76783 2.92657 1.82737 1.83992 1.83900 1.89848 1.90420 1.93748 1.91161 1.93731 1.87438 1.94667 1.94663 1.96700 1.70203 1.94966 1.93594 1.87928 1.82382 1.89499 1.80340 1.80967 1.87633 1.72666 1.84357 1.95850 1.95102 1.84643 1.79911 1.95688 1.84261 1.76413 2.90057 3.14174 2.92643 2.98679 2.96277 3.28342 2.99030 3.12522 3.10002 3.22709 -3.05174 -1.16896 1.02202 1.11763 3.00042 -1.09180 -0.97151 0.91127 3.10225 -1.45846 0.51901 0.57514 2.55261 2.64074 -1.66497 1.20570 -0.69656 -0.80229 -2.70455 -2.86486 1.51606 1.97981 0.02958 -2.33176 2.00121 -0.56624 1.33539 1.29101 -3.09055 2.31266 0.37790 0.44817 -1.48659 0.00001 -0.00004 0.00004 -0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00002 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00002 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00003 -0.00002 -0.00002 -0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00004 -0.00006 -0.00000 0.00003 -0.00007 0.00005 -0.00000 0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00003 -0.00003 -0.00003 0.00013 -0.00010 -0.00004 -0.00002 -0.00000 -0.00001 0.00002 0.00002 -0.00003 0.00003 0.00004 -0.00007 -0.00002 0.00004 0.00013 0.00002 -0.00013 -0.00005 -0.00007 0.00002 -0.00008 -0.00001 0.00005 0.00013 -0.00008 0.00017 0.00050 0.00003 0.00008 -0.00001 0.00005 0.00005 0.00018 0.00005 -0.00003 -0.00034 0.00004 0.00017 0.00009 -0.00007 0.00003 0.00004 -0.00005 0.00002 0.00005 0.00011 -0.00000 0.00002 0.00008 -0.00002 0.00001 0.00007 0.00026 0.00013 0.00025 0.00012 0.00011 -0.00002 0.00015 0.00001 0.00010 -0.00005 0.00018 0.00003 0.00025 0.00013 0.00015 0.00003 -0.00034 -0.00013 -0.00034 -0.00013 0.00028 0.00008 0.00020 -0.00000 0.00002 -0.00007 0.00006 -0.00003 0.00023 0.00010 -0.00001 -0.00003 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00005 -0.00004 0.00018 0.00002 0.00009 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00000 0.00002 0.00004 -0.00002 0.00007 -0.00002 0.00008 -0.00007 -0.00002 -0.00006 0.00005 0.00006 -0.00010 0.00008 0.00006 0.00009 -0.00015 -0.00001 -0.00000 -0.00007 0.00003 0.00013 -0.00001 -0.00003 -0.00005 -0.00011 -0.00007 0.00001 -0.00008 -0.00022 0.00016 -0.00000 -0.00016 -0.00006 0.00013 0.00013 0.00007 0.00004 0.00014 0.00008 0.00005 0.00011 0.00005 0.00002 0.00002 -0.00007 0.00004 -0.00004 -0.00005 -0.00013 -0.00005 -0.00015 -0.00001 -0.00010 0.00008 -0.00001 0.00004 -0.00003 0.00007 0.00001 0.00001 -0.00009 0.00012 0.00003 0.00004 0.00013 -0.00004 0.00005 0.00006 -0.00013 0.00006 -0.00000 0.00017 0.00015 -0.00001 -0.00000 -0.00003 -0.00000 -0.00002 -0.00001 0.00001 0.00003 -0.00008 -0.00007 0.00031 -0.00008 0.00005 -0.00003 -0.00001 -0.00002 -0.00001 0.00001 -0.00003 0.00005 0.00008 -0.00009 0.00005 0.00001 0.00021 -0.00005 -0.00015 -0.00011 -0.00002 0.00007 -0.00019 0.00006 0.00011 0.00022 -0.00023 0.00016 0.00050 -0.00004 0.00012 0.00012 0.00003 0.00002 0.00013 -0.00006 -0.00010 -0.00033 -0.00004 -0.00005 0.00025 -0.00007 -0.00013 -0.00002 0.00008 0.00015 0.00012 0.00015 0.00014 0.00011 0.00013 0.00009 0.00006 0.00008 0.00027 0.00006 0.00029 0.00008 0.00006 -0.00015 0.00010 -0.00014 0.00009 -0.00015 0.00026 0.00002 0.00028 0.00011 0.00022 0.00004 -0.00033 -0.00021 -0.00022 -0.00010 0.00031 0.00021 0.00016 0.00005 2.67823 2.67570 2.66900 2.78162 3.11145 2.89100 1.82756 1.90098 1.94312 1.82780 1.83654 1.82667 1.83669 1.98290 1.93189 1.93868 2.95297 2.76776 2.92662 1.82735 1.83990 1.83898 1.89847 1.90421 1.93745 1.91166 1.93739 1.87430 1.94672 1.94664 1.96721 1.70198 1.94951 1.93583 1.87926 1.82390 1.89480 1.80346 1.80978 1.87655 1.72643 1.84373 1.95900 1.95097 1.84654 1.79923 1.95692 1.84262 1.76426 2.90051 3.14165 2.92609 2.98675 2.96272 3.28367 2.99023 3.12510 3.10000 3.22718 -3.05159 -1.16883 1.02217 1.11777 3.00052 -1.09166 -0.97142 0.91133 3.10233 -1.45819 0.51907 0.57544 2.55270 2.64080 -1.66512 1.20580 -0.69670 -0.80220 -2.70470 -2.86461 1.51607 1.98009 0.02969 -2.33153 2.00125 -0.56657 1.33517 1.29079 -3.09065 2.31297 0.37811 0.44832 -1.48654 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000012 0.000985 0.000245 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.919152e-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 5 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4172 1.416 1.4123 1.472 1.6464 1.5298 0.9671 1.006 1.0283 0.9672 0.9719 0.9666 0.9719 1.0493 1.0224 1.0259 1.5625 1.4647 1.5487 0.967 0.9736 0.9732 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 2 2 2 3 3 4 1 1 1 6 6 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 5 5 5 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 108.7749 109.1027 111.0095 109.5272 110.9998 107.3943 111.5357 111.5335 112.7007 97.5192 111.7073 110.9215 107.6749 104.4973 108.575 103.3271 103.6864 107.5056 98.9304 105.6288 112.214 111.7849 105.7925 103.0817 112.1211 105.5736 101.0773 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A28 A29 A30 A31 A32 A33 A34 A35 A36 5 5 13 11 13 5 5 13 11 6 7 14 15 16 6 7 14 15 13 11 17 19 21 13 11 17 19 9 18 1 1 1 9 18 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 166.1905 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.0086 167.672 171.1306 169.7541 188.1261 171.3315 179.062 177.6182 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 2 2 3 3 3 4 4 4 1 1 6 6 23 23 1 1 7 7 23 23 7 7 12 12 6 6 16 16 6 6 14 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 13 13 13 13 13 13 19 19 19 19 17 17 17 17 21 21 21 6 7 23 6 7 23 6 7 23 12 15 12 15 12 15 14 16 14 16 14 16 8 20 8 20 9 18 9 18 10 22 10 -174.8518 -66.9762 58.5574 64.0355 171.9111 -62.5552 -55.6636 52.212 177.7456 -83.5638 29.7371 32.9531 146.254 151.3032 -95.3959 69.0816 -39.9101 -45.9677 -154.9594 -164.1447 86.8636 113.4345 1.695 -133.5998 114.6607 -32.443 76.512 73.9697 -177.0753 132.5055 21.6522 25.6781 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0213253291 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.0724,-1.1435,.6982;1.0142,-2.1804,.689;-1.1696,-1.6432,1.085;.4907,-.1484,1.5757;-.0232,-.5291,-.6589;-1.0538,.7089,-.7667;1.277,-.0371,-1.2211;4.1107,-1.9739,-1.2053;-.502,2.2736,1.7515;-4.388,.8867,.4142;2.2014,.2362,-1.5908;2.3953,1.1317,-1.2706;-1.7208,1.4629,-.766;-1.4665,2.0643,.0323;2.9093,-.43,-1.1667;-2.642,1.0411,-.5695;-1.0583,2.8659,1.2306;-.4606,3.5644,.9358;3.7779,-1.355,-.5431;3.2058,-1.8846,.0283;-3.9502,.3762,-.2774;-3.7351,-.4659,.1424;-.3632,-1.1575,-1.3119; 0.000000 1.400754 0.000000 1.393434 2.283426 0.000000 1.391155 2.277978 2.287251 0.000000 1.492736 2.370601 2.365615 2.324333 0.000000 2.616452 3.839793 2.995713 2.933824 1.614508 0.000000 2.521647 2.882948 3.725948 2.907316 1.499552 2.489099 0.000000 4.541032 3.635901 5.765078 4.916420 4.413130 5.836370 3.432510 0.000000 3.621616 4.823429 4.028743 2.623419 3.727542 3.015606 4.164118 6.932625 0.000000 4.908893 6.218166 4.148283 5.120732 4.712422 3.541512 5.968129 9.112288 4.337384 0.000000 3.416998 3.528062 4.696305 3.619553 2.530487 3.391087 1.032498 2.946006 4.757113 6.918316 0.000000 3.801125 4.088703 5.094758 3.656179 2.996960 3.511298 1.618352 3.548502 4.339523 6.993647 0.970500 0.000000 3.486059 4.782301 3.657520 3.601443 2.619387 1.006567 3.382761 6.783136 2.912155 2.973032 4.191465 4.160057 0.000000 3.619585 4.960031 3.865389 3.332926 3.047364 1.626500 3.675971 6.995986 1.982345 3.172978 4.407888 4.180957 1.031344 0.000000 3.469176 3.177955 4.814471 3.667420 2.977850 4.142930 1.679868 1.956715 5.240453 7.581767 1.060543 1.647348 5.018065 5.177480 0.000000 3.707743 5.032824 3.480015 3.978728 3.054748 1.634426 4.116425 7.422526 3.389019 2.009953 5.014922 5.086625 1.032064 1.670567 5.773872 0.000000 4.199644 5.482045 4.512738 3.406477 4.020877 2.939613 4.459894 7.488358 0.965185 3.958632 5.049801 4.603299 2.528583 1.498353 5.687812 3.012979 0.000000 4.743941 5.936183 5.257689 3.885782 4.414879 3.376930 4.543275 7.493619 1.527529 4.781863 4.954429 4.352283 2.983333 2.019467 5.633096 3.659343 0.965412 0.000000 3.913645 3.136553 5.216455 4.092834 3.891559 5.258874 2.907118 0.965553 6.062141 8.521933 2.472809 2.936713 6.182669 6.286961 1.413841 6.852518 6.659590 6.659765 0.000000 3.288826 2.308124 4.507641 3.575043 3.568794 5.050072 2.948696 1.532473 5.831639 8.092876 2.850979 3.382607 6.008968 6.117502 1.905752 6.566112 6.495756 6.630073 0.966616 0.000000 4.409322 5.666974 3.696684 4.840472 4.047952 2.956135 5.327662 8.447615 4.427900 0.964613 6.291797 6.466990 2.527830 3.018982 6.963710 1.496265 4.103105 4.879857 7.924069 7.510837 0.000000 3.907083 5.078794 2.976001 4.473569 3.797920 3.065273 5.211891 8.102344 4.532926 1.526294 6.224115 6.490828 2.933112 3.400120 6.772276 1.993206 4.410286 5.253106 7.596474 7.085375 0.965172 0.000000 2.056773 2.635748 2.575062 3.175797 0.967909 2.063476 1.988428 4.549089 4.601761 4.832871 2.932202 3.584895 3.001227 3.661138 3.355577 3.252371 4.809872 5.230464 4.216520 3.881072 4.035921 3.736708 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.4466,-1.0371,.3859;1.7216,-1.6163,.3548;-.5221,-2.0388,.3908;.329,-.2417,1.5211;.2599,-.1505,-.8004;-1.1643,.6078,-.857;1.3037,.9139,-.9622;4.6579,.2124,-.7648;-1.5696,1.5062,1.993;-4.3936,-.7682,-.3873;2.0735,1.5943,-1.0648;1.8531,2.3734,-.5297;-2.0745,1.0371,-.8365;-2.1735,1.4445,.1058;2.9391,1.1408,-.6528;-2.7625,.2735,-.9299;-2.2571,1.9755,1.5044;-1.964,2.8953,1.4949;4.0334,.4602,-.0713;3.6652,-.3763,.2433;-3.7143,-.8732,-1.064;-3.2249,-1.6607,-.796;.276,-.653,-1.6275; 1.0984265 0.4934969 0.4324610 -24.64331 -24.64280 -24.64189 -19.19460 -19.17829 -19.16453 -19.15743 -19.15729 -19.14404 -6.85561 -1.20368 -1.15805 -1.15654 -1.09828 -1.08649 -1.05243 -1.04820 -1.04150 -1.02337 -0.59256 -0.58732 -0.58150 -0.57917 -0.57495 -0.56423 -0.55725 -0.55591 -0.53298 -0.50676 -0.50211 -0.45830 -0.44759 -0.43292 -0.42530 -0.41950 -0.41737 -0.41399 -0.40936 -0.39133 -0.38828 -0.37133 -0.36982 -0.36026 -0.35398 -0.35042 -0.34185 -0.01211 0.00970 0.01910 0.02852 0.05134 0.06260 0.08262 0.08429 0.10268 0.10835 0.12376 0.12893 0.12944 0.13579 0.14127 0.15139 0.15316 0.15729 0.16356 0.16979 0.17422 0.18314 0.18727 0.19012 0.20486 0.21580 0.22330 0.22835 0.23597 0.24340 0.24852 0.25311 0.25876 0.26841 0.27275 0.27615 0.28388 0.28617 0.29298 0.30094 0.31038 0.31984 0.32278 0.33308 0.33745 0.34435 0.35567 0.36376 0.36599 0.39220 0.39820 0.41528 0.43965 0.45693 0.46210 0.48289 0.48650 0.49895 0.50539 0.51224 0.51375 0.52273 0.53281 0.54363 0.54995 0.56270 0.58032 0.60589 0.61759 0.64028 0.64878 0.67254 0.68644 0.75262 0.88593 0.90858 0.91856 0.93352 0.95073 0.95401 0.95724 0.96668 0.98548 0.99527 1.00086 1.01436 1.01870 1.02761 1.04558 1.06378 1.08530 1.09857 1.13766 1.15218 1.18043 1.20140 1.21488 1.23909 1.24241 1.27981 1.28902 1.29649 1.31789 1.33796 1.34224 1.35884 1.36508 1.37363 1.38291 1.39118 1.40830 1.41982 1.42421 1.44156 1.45489 1.46383 1.47228 1.50610 1.51789 1.52383 1.55318 1.56563 1.58777 1.60743 1.61705 1.63103 1.63774 1.64583 1.67429 1.68909 1.72642 1.73372 1.78904 1.80272 1.85462 1.90259 1.93629 1.96390 1.96720 1.97656 1.98307 1.99533 2.01450 2.01960 2.03506 2.08195 2.09946 2.12263 2.19014 2.24566 2.27677 2.31446 2.32086 2.34775 2.36509 2.42773 2.53806 2.56488 2.58240 2.59963 2.60063 2.61053 2.66324 2.67605 2.75858 2.78572 2.80443 2.82355 2.84351 2.85248 3.08816 3.10678 3.12121 3.13403 3.14582 3.16905 3.17939 3.18875 3.19691 3.25956 3.27091 3.28048 3.28751 3.29573 3.29920 3.30463 3.45533 3.47264 3.49357 3.63556 3.66566 3.68731 3.77725 3.79802 3.80288 3.80427 3.83023 3.83750 3.83886 3.85592 3.86132 3.86503 3.87641 3.89310 3.89755 3.91954 3.94226 3.97597 3.97840 4.10935 4.25845 4.26977 4.39153 4.65503 4.65859 4.93824 4.94641 4.95982 5.04883 5.13008 5.18179 5.28478 5.33192 5.34386 5.39499 5.52983 5.58083 5.58134 5.58668 5.66302 5.72943 5.77797 5.80771 6.31075 6.31387 6.33901 6.38851 6.40657 6.44897 6.45653 6.59281 6.60173 14.57146 49.83909 49.84420 49.87044 49.88385 49.90999 49.97312 66.82820 66.83966 66.84784 1-A. 0.4157 7.8241 -3.7803 8.6994 -12.2500 -46.5134 -58.9126 6.2925 -13.6958 8.9580 26.9753 -7.2881 -19.6872 6.2925 -13.6958 8.9580 41.1976 69.3972 2.4018 -12.7917 -18.0792 -24.4120 14.0615 2.8821 10.4006 -6.5820 -1021.0131 -506.0796 -365.5230 59.0280 -223.1774 11.4796 63.7268 -32.1520 27.6224 -366.1829 -421.5849 -155.8733 -25.5816 -24.4137 -15.3044 0 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.2665,-1.2447,.2221;.6974,-2.2801,.3091;-1.5495,-1.7955,.4574;.0149,-.2677,1.2024;-.2102,-.5803,-1.0902;-1.229,.7113,-1.1578;1.0997,.188,-1.2749;3.9425,-1.4693,-.2629;.1543,1.692,1.0823;-3.8317,.5691,1.235;2.0244,.6376,-1.2705;1.9311,1.5,-.832;-1.8083,1.4993,-.9223;-1.2279,2.0322,-.2709;2.6154,.017,-.6651;-2.5758,1.0838,-.383;-.1997,2.5475,.7867;.5445,3.0102,.3779;3.2476,-.9814,.2003;2.532,-1.623,.3558;-3.5878,.1927,.3787;-3.0373,-.5837,.5818;-.3586,-1.1917,-1.8248; 0.000000 1.417229 0.000000 1.415989 2.303331 0.000000 1.412341 2.305070 2.310121 0.000000 1.471970 2.381403 2.380251 2.324732 0.000000 2.580044 3.848529 2.999359 2.841863 1.646420 0.000000 2.481915 2.960106 3.735433 2.742522 1.529771 2.389576 0.000000 4.242802 3.393445 5.548687 4.360892 4.326720 5.683375 3.442817 0.000000 3.088946 4.082939 3.931519 1.968365 3.164849 2.809512 2.951678 5.114141 0.000000 4.126325 5.430218 3.377034 3.936652 4.454485 3.538342 5.546433 8.175397 4.143963 0.000000 3.319499 3.573389 4.656060 3.312549 2.551362 3.256139 1.028272 3.022250 3.185079 6.369909 0.000000 3.670680 4.136800 4.963668 3.306886 2.996611 3.273251 1.615199 3.631356 2.618880 6.192641 0.971930 0.000000 3.349110 4.698777 3.581440 3.310697 2.628059 1.005958 3.209363 6.505366 2.812041 3.100567 3.943745 3.740488 0.000000 3.450421 4.758006 3.909642 3.000742 2.920970 1.591008 3.134774 6.244544 1.964005 3.344816 3.677170 3.252318 1.022359 0.000000 3.268627 3.147089 4.678843 3.214187 2.919175 3.937487 1.642727 2.032814 3.451946 6.743844 1.049290 1.641763 4.672493 4.357437 0.000000 3.334805 4.744267 3.170180 3.324386 2.977415 1.597777 3.886733 7.001520 3.157627 2.111922 4.706186 4.548279 1.025941 1.651902 5.307125 0.000000 3.834625 4.933401 4.559911 2.853822 3.647778 2.865696 3.392066 5.864706 0.971868 4.160111 3.581397 2.873659 2.570466 1.562477 4.054112 3.026008 0.000000 4.334279 5.292881 5.242738 3.421230 3.951748 3.284532 3.317302 5.658867 1.544666 5.083784 3.245908 2.380531 3.083667 2.125768 3.786167 3.745172 0.967003 0.000000 3.523975 2.863904 4.872497 3.458900 3.712516 4.974857 2.856086 0.967231 4.182531 7.320556 2.506118 2.992657 5.742470 5.416059 1.464675 6.206183 4.967978 4.823944 0.000000 2.827057 1.949262 4.086400 2.981478 3.270783 4.678132 2.826762 1.547937 4.143731 6.787790 2.830748 3.394874 5.497309 5.281086 1.933598 5.827664 5.004083 5.041482 0.973642 0.000000 3.622373 4.947904 2.848450 3.724154 3.763353 2.862479 4.970543 7.738168 4.092204 0.966638 5.866348 5.799373 2.562514 3.061777 6.292779 1.548673 4.146169 5.001401 6.937734 6.383435 0.000000 2.871238 4.110967 1.922913 3.130634 3.284539 2.823784 4.599751 7.086352 3.951717 1.544840 5.526653 5.570117 2.848173 3.293018 5.819676 1.981048 4.230701 5.078125 6.309031 5.669943 0.973158 0.000000 2.049571 2.617809 2.644095 3.186947 0.967109 2.196326 2.081367 4.584320 4.126709 4.952252 3.054819 3.670571 3.187066 3.682872 3.413195 3.488873 4.563610 4.829320 4.141148 3.646383 4.147214 3.652000 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.1562,-1.1232,.0515;1.3543,-1.8785,.1021;-.9448,-2.0134,.0716;.0972,-.274,1.1785;.1215,-.2682,-1.1461;-1.1995,.7145,-1.1491;1.1865,.8283,-1.0842;4.2939,-.1863,-.0037;-.2868,1.65,1.3379;-3.8257,-.4631,.9092;1.954,1.4926,-.9202;1.6028,2.2223,-.3826;-1.9838,1.2811,-.8738;-1.6138,1.8348,-.0982;2.6471,.956,-.3434;-2.6466,.6037,-.4808;-.8364,2.4222,1.1233;-.2176,3.118,.8626;3.4635,.0287,.4432;2.9375,-.7906,.4335;-3.4317,-.6249,.0414;-2.7083,-1.257,.1966;.1934,-.7734,-1.9676; 1.1102756 0.6764972 0.5116655 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= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 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= 298 RedAO= T EigKep= 1.59D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 1.63565271e-01 3.07823174e+00 -1.48726870e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 0.000041379 0.003251853 -0.008236272 0.007596184 -0.008004578 -0.000936752 -0.008993005 -0.003478736 0.002094016 0.002137931 0.009706965 0.005354162 -0.000553006 -0.000273289 -0.001656221 0.000341825 -0.001172981 0.000453452 -0.000988066 -0.000909875 0.001003885 0.002136012 -0.001332940 -0.001963366 0.001528305 -0.002850544 0.002530966 -0.002430989 0.002111447 0.001747143 0.001076383 0.002096262 -0.000280478 0.000086460 0.000481637 -0.000582937 0.000026464 0.000841816 -0.000112754 -0.001243099 -0.001545299 -0.002225832 -0.001412720 0.001624093 -0.000522966 0.002498309 0.001456929 -0.000655059 -0.000372779 0.001480649 0.000478784 0.000712130 0.002563399 -0.000315586 0.001634570 -0.000025599 0.000184688 -0.003171639 -0.001559995 0.003249417 -0.001204458 -0.000414998 -0.001473095 0.000497435 -0.003286921 0.000903445 0.000056373 -0.000759297 0.000961358 0.009706965 0.002839131 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -784.022366386172 -784.022366939783 -0.000000553611 -784.022366939869 -0.000000000086 -784.022366946904 -0.000000007035 -784.022366946951 -0.000000000047 -784.022366946962 -0.000000000012 -784.022366947 6 7.814079766184e+02 -3.262262773414e+03 9.871905641867e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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) PT15682.100S Wed Jun 28 13:32:36 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.007764 -0.443742 -0.444946 -0.460618 -0.881011 0.537046 0.561229 0.346232 0.337431 0.330463 -0.624936 0.366500 -0.774520 0.532199 0.555452 0.546942 -0.615849 0.336754 -0.616886 0.348489 -0.603474 0.331660 0.327822 1.00000 -24.65428 -24.65421 -24.65358 -19.20300 -19.19023 -19.15758 -19.15118 -19.14972 -19.14966 -6.86999 -1.20969 -1.16647 -1.16516 -1.10515 -1.09601 -1.04432 -1.03889 -1.03560 -1.02952 -0.60000 -0.59160 -0.58870 -0.58439 -0.57733 -0.56280 -0.55775 -0.55366 -0.53378 -0.51383 -0.50729 -0.46296 -0.44788 -0.43285 -0.43019 -0.42607 -0.42124 -0.41755 -0.41258 -0.39803 -0.39571 -0.38134 -0.37956 -0.35607 -0.34904 -0.34856 -0.34604 -0.01291 0.01468 0.01859 0.02844 0.05625 0.07281 0.08206 0.09283 0.10204 0.11758 0.12408 0.13784 0.13949 0.14463 0.14986 0.15100 0.16059 0.16833 0.17013 0.17821 0.18088 0.18965 0.19032 0.20351 0.21096 0.21681 0.22857 0.23390 0.23761 0.24611 0.24836 0.25443 0.25732 0.26134 0.27408 0.27530 0.27973 0.28288 0.28905 0.29859 0.30403 0.32539 0.32968 0.33796 0.35023 0.35815 0.36618 0.37769 0.39690 0.40810 0.41352 0.41734 0.46512 0.48278 0.48922 0.49474 0.49850 0.50777 0.51257 0.51995 0.52398 0.53770 0.54282 0.55606 0.55985 0.57334 0.59563 0.60426 0.62557 0.63381 0.65499 0.66619 0.68531 0.75151 0.89360 0.91700 0.92066 0.93763 0.94534 0.95401 0.96799 0.97933 0.99185 1.01337 1.02103 1.02605 1.04123 1.04826 1.05857 1.07409 1.07990 1.08662 1.15745 1.17335 1.18425 1.18835 1.21149 1.24521 1.26847 1.28144 1.28710 1.30282 1.30929 1.33603 1.35575 1.36296 1.37135 1.37973 1.38649 1.39308 1.40001 1.41530 1.43078 1.44012 1.45023 1.46371 1.47726 1.48318 1.51736 1.53870 1.55895 1.58796 1.59939 1.62216 1.63299 1.64599 1.65277 1.65788 1.71097 1.72810 1.73888 1.75683 1.79731 1.80365 1.83585 1.89619 1.91801 1.94335 1.98391 1.99548 2.00497 2.00936 2.05319 2.08562 2.10626 2.14051 2.16470 2.19276 2.23749 2.26046 2.27877 2.29715 2.33940 2.36970 2.39856 2.42725 2.53049 2.56990 2.59948 2.63445 2.63747 2.68686 2.69197 2.71078 2.73472 2.76711 2.78368 2.82303 2.87235 2.89162 3.08581 3.09651 3.11113 3.12080 3.13047 3.15104 3.15863 3.16635 3.19249 3.26190 3.26482 3.27582 3.29378 3.30362 3.32200 3.32831 3.43993 3.46981 3.49351 3.65930 3.67660 3.68454 3.77220 3.79346 3.80269 3.81215 3.82060 3.83435 3.84032 3.84793 3.85158 3.86450 3.88148 3.88902 3.89696 3.91359 3.92038 3.95424 3.95927 4.08705 4.21662 4.24314 4.36312 4.64323 4.65461 4.94938 4.96264 4.97516 5.06156 5.14901 5.16768 5.31122 5.33920 5.34724 5.37806 5.53821 5.59912 5.60232 5.60917 5.63758 5.65877 5.68621 5.73476 6.31368 6.32818 6.38974 6.40619 6.43110 6.45481 6.47290 6.61981 6.64904 14.54262 49.83336 49.84682 49.87592 49.88285 49.89820 49.98374 66.81466 66.84421 66.84847 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.000975 -0.424712 -0.443788 -0.458905 -0.830294 0.457969 0.504521 0.347799 0.324126 0.330408 -0.547351 0.365415 -0.639553 0.495765 0.534986 0.514772 -0.601771 0.318989 -0.645688 0.346462 -0.631507 0.325285 0.356096 1.00000 1.58825140e+00 3.19275541e+00 -1.31254132e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0369 8.1152 -3.3361 9.6583 -30.3387 -51.1191 -57.7792 4.3127 -10.4153 1.9657 16.0737 -4.7068 -11.3669 4.3127 -10.4153 1.9657 73.5323 64.7109 -15.2986 20.5327 -3.8764 15.3091 -5.8460 -13.7734 0.4241 8.5116 -911.7998 -642.0755 -252.3912 -51.6907 -183.9052 54.1967 7.0102 -11.8294 7.6375 -363.0091 -290.1176 -182.3883 -18.3018 9.8520 9.8792 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -784.0223669 4.383E-9 2.349E-5 10.7606464,-3.1858386,-7.5748078,-1.9120686,-9.010768,3.0179166 C01 [X(B1F3H13O6)] 2.2001847 2.4432087 -1.9049706 -0.000049162 -0.000019761 0.000012142 0.000009071 -0.000003948 0.000033018 0.000039822 0.000016995 0.000025571 0.000007547 0.000055012 0.000026868 -0.000003803 -0.000049236 0.000034667 -0.000013965 0.000006801 -0.000028115 0.000007710 -0.000019395 -0.000016773 0.000004878 0.000016445 0.000014748 -0.000011482 0.000023758 -0.000032925 0.000002563 0.000015614 0.000000119 -0.000027907 -0.000030881 -0.000022560 0.000011158 -0.000010084 -0.000008910 0.000011003 -0.000036389 0.000040241 -0.000031213 -0.000020302 -0.000060417 0.000024572 0.000017341 0.000009688 0.000005313 0.000009825 -0.000031398 0.000029692 0.000020372 -0.000031663 -0.000005106 0.000004675 -0.000036198 -0.000024662 -0.000015957 0.000006639 0.000012505 0.000015652 0.000036993 0.000000135 -0.000003704 0.000004071 0.000001781 0.000014400 0.000012239 -0.000000451 -0.000007233 0.000011952 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.2665,-1.2447,.2221;.6974,-2.2801,.3091;-1.5495,-1.7956,.4574;.0149,-.2677,1.2024;-.2102,-.5803,-1.0902;-1.229,.7113,-1.1578;1.0997,.188,-1.2749;3.9425,-1.4693,-.2629;.1543,1.692,1.0823;-3.8317,.5691,1.235;2.0244,.6376,-1.2705;1.9311,1.5,-.832;-1.8083,1.4993,-.9223;-1.2279,2.0322,-.2709;2.6154,.017,-.6651;-2.5758,1.0838,-.383;-.1997,2.5475,.7867;.5445,3.0102,.3779;3.2476,-.9814,.2003;2.532,-1.623,.3558;-3.5878,.1927,.3787;-3.0373,-.5837,.5818;-.3586,-1.1917,-1.8248; Gaussian 16 GINC-ESTREMERA LAMSABHI Optimization basicity/ CONF48 water EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.2665,-1.2447,.2221;.6974,-2.2801,.3091;-1.5495,-1.7955,.4574;.0149,-.2677,1.2024;-.2102,-.5803,-1.0902;-1.229,.7113,-1.1578;1.0997,.188,-1.2749;3.9425,-1.4693,-.2629;.1543,1.692,1.0823;-3.8317,.5691,1.235;2.0244,.6376,-1.2705;1.9311,1.5,-.832;-1.8083,1.4993,-.9223;-1.2279,2.0322,-.2709;2.6154,.017,-.6651;-2.5758,1.0838,-.383;-.1997,2.5475,.7867;.5445,3.0102,.3779;3.2476,-.9814,.2003;2.532,-1.623,.3558;-3.5878,.1927,.3787;-3.0373,-.5837,.5818;-.3586,-1.1917,-1.8248; Optimization basicity/ CONF48 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 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 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 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 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/basicity/water/CONF48/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 5 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4172 1.416 1.4123 1.472 1.6464 1.5298 0.9671 1.006 1.0283 0.9672 0.9719 0.9666 0.9719 1.0493 1.0224 1.0259 1.5625 1.4647 1.5487 0.967 0.9736 0.9732 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 2 2 2 3 3 4 1 1 1 6 6 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 5 5 5 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 108.7749 109.1027 111.0095 109.5272 110.9998 107.3943 111.5357 111.5335 112.7007 97.5192 111.7073 110.9215 107.6749 104.4973 108.575 103.3271 103.6864 107.5056 98.9304 105.6288 112.214 111.7849 105.7925 103.0817 112.1211 105.5736 101.0773 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 5 5 13 11 13 5 5 13 11 13 6 7 14 15 16 6 7 14 15 16 13 11 17 19 21 13 11 17 19 21 9 18 1 1 1 9 18 1 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 166.1905 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.0086 167.672 171.1306 169.7541 188.1261 171.3315 179.062 177.6182 184.8988 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 2 2 2 3 3 3 4 4 4 1 1 6 6 23 23 1 1 7 7 23 23 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 13 13 13 13 13 13 19 19 19 19 17 17 17 17 21 21 21 21 6 7 23 6 7 23 6 7 23 12 15 12 15 12 15 14 16 14 16 14 16 8 20 8 20 9 18 9 18 10 22 10 22 -174.8518 -66.9762 58.5574 64.0355 171.9111 -62.5552 -55.6636 52.212 177.7456 -83.5638 29.7371 32.9531 146.254 151.3032 -95.3959 69.0816 -39.9101 -45.9677 -154.9594 -164.1447 86.8636 113.4345 1.695 -133.5998 114.6607 -32.443 76.512 73.9697 -177.0753 132.5055 21.6522 25.6781 -85.1752 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00108 0.00199 0.00257 0.00325 0.00592 0.00698 0.00842 0.00953 0.01068 0.01168 0.01542 0.01785 0.01993 0.02079 0.02279 0.02378 0.02545 0.02668 0.02987 0.03202 0.03256 0.03617 0.03700 0.04024 0.04143 0.04418 0.04738 0.04891 0.05225 0.05461 0.06079 0.06842 0.07312 0.07552 0.07685 0.08161 0.08833 0.09225 0.10177 0.15497 0.17661 0.18375 0.21937 0.25533 0.27878 0.30324 0.31992 0.33957 0.35764 0.36866 0.38469 0.38994 0.48319 0.48489 0.49294 0.50273 0.51761 0.52084 0.52182 0.52234 0.55797 0.62668 0.83655 Angle between quadratic step and forces= 69.43 degrees. 1 2 0.00096536 0.00000053 0.00000039 0.00000006 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 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 2.67818 2.67583 2.66894 2.78162 3.11128 2.89085 1.82757 1.90099 1.94315 1.82780 1.83656 1.82668 1.83668 1.98287 1.93198 1.93875 2.95265 2.76783 2.92657 1.82737 1.83992 1.83900 1.89848 1.90420 1.93748 1.91161 1.93731 1.87438 1.94667 1.94663 1.96700 1.70203 1.94966 1.93594 1.87928 1.82382 1.89499 1.80340 1.80967 1.87633 1.72666 1.84357 1.95850 1.95102 1.84643 1.79911 1.95688 1.84261 1.76413 2.90057 3.14174 2.92643 2.98679 2.96277 3.28342 2.99030 3.12522 3.10002 3.22709 -3.05174 -1.16896 1.02202 1.11763 3.00042 -1.09180 -0.97151 0.91127 3.10225 -1.45846 0.51901 0.57514 2.55261 2.64074 -1.66497 1.20570 -0.69656 -0.80229 -2.70455 -2.86486 1.51606 1.97981 0.02958 -2.33176 2.00121 -0.56624 1.33539 1.29101 -3.09055 2.31266 0.37790 0.44817 -1.48659 0.00001 -0.00004 0.00004 -0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00002 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00002 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00003 -0.00002 -0.00002 -0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00020 0.00023 -0.00010 0.00065 0.00022 -0.00002 -0.00008 -0.00006 -0.00001 -0.00001 0.00000 -0.00000 0.00011 -0.00038 -0.00003 0.00164 -0.00037 -0.00002 -0.00003 -0.00003 -0.00001 0.00001 -0.00005 0.00006 0.00001 0.00010 -0.00012 0.00021 -0.00009 0.00029 -0.00006 -0.00035 -0.00007 0.00000 0.00021 -0.00032 0.00024 0.00013 0.00032 -0.00085 0.00010 0.00102 -0.00030 0.00018 0.00047 -0.00004 -0.00004 0.00003 -0.00008 -0.00062 -0.00081 -0.00001 -0.00021 0.00057 0.00001 0.00001 -0.00002 0.00021 0.00084 0.00083 0.00090 0.00073 0.00072 0.00079 0.00073 0.00072 0.00079 -0.00080 -0.00110 -0.00071 -0.00102 -0.00119 -0.00150 0.00008 -0.00028 0.00011 -0.00025 0.00023 -0.00013 0.00098 0.00062 0.00098 0.00062 -0.00064 -0.00083 -0.00053 -0.00072 -0.00011 -0.00004 -0.00047 -0.00039 0.00005 -0.00020 0.00023 -0.00010 0.00065 0.00022 -0.00002 -0.00008 -0.00006 -0.00001 -0.00001 0.00000 -0.00000 0.00011 -0.00038 -0.00003 0.00164 -0.00037 -0.00002 -0.00003 -0.00003 -0.00001 0.00001 -0.00005 0.00006 0.00001 0.00010 -0.00012 0.00021 -0.00009 0.00029 -0.00006 -0.00035 -0.00007 0.00000 0.00021 -0.00032 0.00024 0.00013 0.00032 -0.00085 0.00010 0.00102 -0.00030 0.00018 0.00047 -0.00004 -0.00004 0.00003 -0.00008 -0.00062 -0.00081 -0.00001 -0.00021 0.00057 0.00001 0.00001 -0.00002 0.00021 0.00084 0.00083 0.00090 0.00073 0.00072 0.00079 0.00073 0.00072 0.00079 -0.00080 -0.00110 -0.00071 -0.00102 -0.00119 -0.00150 0.00008 -0.00028 0.00011 -0.00025 0.00023 -0.00013 0.00098 0.00062 0.00098 0.00062 -0.00064 -0.00083 -0.00053 -0.00072 -0.00011 -0.00004 -0.00047 -0.00039 2.67823 2.67563 2.66917 2.78152 3.11193 2.89107 1.82755 1.90091 1.94309 1.82780 1.83656 1.82668 1.83668 1.98298 1.93160 1.93872 2.95429 2.76746 2.92655 1.82734 1.83988 1.83899 1.89849 1.90415 1.93754 1.91162 1.93741 1.87426 1.94687 1.94654 1.96729 1.70197 1.94931 1.93588 1.87928 1.82403 1.89467 1.80364 1.80980 1.87665 1.72581 1.84367 1.95953 1.95071 1.84661 1.79959 1.95684 1.84256 1.76416 2.90050 3.14112 2.92562 2.98678 2.96256 3.28399 2.99031 3.12523 3.10000 3.22731 -3.05090 -1.16813 1.02292 1.11836 3.00113 -1.09101 -0.97078 0.91199 3.10304 -1.45926 0.51791 0.57443 2.55159 2.63955 -1.66647 1.20578 -0.69685 -0.80218 -2.70480 -2.86463 1.51593 1.98079 0.03020 -2.33077 2.00183 -0.56688 1.33456 1.29049 -3.09126 2.31254 0.37786 0.44770 -1.48698 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000012 0.003361 0.000965 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.823244e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 709.6564953573 23 23 23 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) -0.0249021149 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.417229 0.000000 1.415989 2.303331 0.000000 1.412341 2.305070 2.310121 0.000000 1.471970 2.381403 2.380251 2.324732 0.000000 2.580044 3.848529 2.999359 2.841863 1.646420 0.000000 2.481915 2.960106 3.735433 2.742522 1.529771 2.389576 0.000000 4.242802 3.393445 5.548687 4.360892 4.326720 5.683375 3.442817 0.000000 3.088946 4.082939 3.931519 1.968365 3.164849 2.809512 2.951678 5.114141 0.000000 4.126325 5.430218 3.377034 3.936652 4.454485 3.538342 5.546433 8.175397 4.143963 0.000000 3.319499 3.573389 4.656060 3.312549 2.551362 3.256139 1.028272 3.022250 3.185079 6.369909 0.000000 3.670680 4.136800 4.963668 3.306886 2.996611 3.273251 1.615199 3.631356 2.618880 6.192641 0.971930 0.000000 3.349110 4.698777 3.581440 3.310697 2.628059 1.005958 3.209363 6.505366 2.812041 3.100567 3.943745 3.740488 0.000000 3.450421 4.758006 3.909642 3.000742 2.920970 1.591008 3.134774 6.244544 1.964005 3.344816 3.677170 3.252318 1.022359 0.000000 3.268627 3.147089 4.678843 3.214187 2.919175 3.937487 1.642727 2.032814 3.451946 6.743844 1.049290 1.641763 4.672493 4.357437 0.000000 3.334805 4.744267 3.170180 3.324386 2.977415 1.597777 3.886733 7.001520 3.157627 2.111922 4.706186 4.548279 1.025941 1.651902 5.307125 0.000000 3.834625 4.933401 4.559911 2.853822 3.647778 2.865696 3.392066 5.864706 0.971868 4.160111 3.581397 2.873659 2.570466 1.562477 4.054112 3.026008 0.000000 4.334279 5.292881 5.242738 3.421230 3.951748 3.284532 3.317302 5.658867 1.544666 5.083784 3.245908 2.380531 3.083667 2.125768 3.786167 3.745172 0.967003 0.000000 3.523975 2.863904 4.872497 3.458900 3.712516 4.974857 2.856086 0.967231 4.182531 7.320556 2.506118 2.992657 5.742470 5.416059 1.464675 6.206183 4.967978 4.823944 0.000000 2.827057 1.949262 4.086400 2.981478 3.270783 4.678132 2.826762 1.547937 4.143731 6.787790 2.830748 3.394874 5.497309 5.281086 1.933598 5.827664 5.004083 5.041482 0.973642 0.000000 3.622373 4.947904 2.848450 3.724154 3.763353 2.862479 4.970543 7.738168 4.092204 0.966638 5.866348 5.799373 2.562514 3.061777 6.292779 1.548673 4.146169 5.001401 6.937734 6.383435 0.000000 2.871238 4.110967 1.922913 3.130634 3.284539 2.823784 4.599751 7.086352 3.951717 1.544840 5.526653 5.570117 2.848173 3.293018 5.819676 1.981048 4.230701 5.078125 6.309031 5.669943 0.973158 0.000000 2.049571 2.617809 2.644095 3.186947 0.967109 2.196326 2.081367 4.584320 4.126709 4.952252 3.054819 3.670571 3.187066 3.682872 3.413195 3.488873 4.563610 4.829320 4.141148 3.646383 4.147214 3.652000 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.1562,-1.1232,.0515;1.3543,-1.8785,.1021;-.9448,-2.0134,.0716;.0972,-.274,1.1785;.1215,-.2682,-1.1461;-1.1995,.7145,-1.1491;1.1865,.8283,-1.0842;4.2939,-.1863,-.0037;-.2868,1.65,1.3379;-3.8257,-.4631,.9092;1.954,1.4926,-.9202;1.6028,2.2223,-.3826;-1.9838,1.2811,-.8738;-1.6138,1.8348,-.0982;2.6471,.956,-.3434;-2.6466,.6037,-.4808;-.8364,2.4222,1.1233;-.2176,3.118,.8626;3.4635,.0287,.4432;2.9375,-.7906,.4335;-3.4317,-.6249,.0414;-2.7083,-1.257,.1966;.1934,-.7734,-1.9676; 1.1102756 0.6764972 0.5116655 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= 298 RedAO= T EigKep= 1.59D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.022366946977 -784.022366947 1 7.814079752932e+02 -3.262262780030e+03 9.871905721276e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7163 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1007182259. 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= 44551 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.61D-14 1.39D-09 XBig12= 2.94D+01 9.72D-01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.61D-14 1.39D-09 XBig12= 1.41D+00 1.48D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 2.01D-02 1.96D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 6.87D-05 7.14D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 1.24D-07 3.32D-05. 44 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 1.39D-10 1.19D-06. 4 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 1.21D-13 2.97D-08. 2 vectors produced by pass 7 Test12= 1.61D-14 1.39D-09 XBig12= 1.55D-16 1.62D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 395 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 79.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 82.961 1.345 81.335 1.112 0.766 73.616 78.437 0.623 78.182 0.273 1.196 70.748 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3767.400S Wed Jun 28 13:40:32 2023 -24.65428 -24.65421 -24.65358 -19.20300 -19.19023 -19.15758 -19.15118 -19.14972 -19.14966 -6.86999 -1.20969 -1.16647 -1.16516 -1.10515 -1.09601 -1.04432 -1.03889 -1.03560 -1.02952 -0.60000 -0.59160 -0.58870 -0.58439 -0.57733 -0.56280 -0.55775 -0.55366 -0.53378 -0.51383 -0.50729 -0.46296 -0.44788 -0.43285 -0.43019 -0.42607 -0.42124 -0.41755 -0.41258 -0.39803 -0.39571 -0.38134 -0.37956 -0.35607 -0.34904 -0.34856 -0.34604 -0.01291 0.01468 0.01859 0.02844 0.05625 0.07281 0.08206 0.09283 0.10204 0.11758 0.12408 0.13784 0.13949 0.14463 0.14986 0.15100 0.16059 0.16833 0.17013 0.17821 0.18088 0.18965 0.19032 0.20351 0.21096 0.21681 0.22857 0.23390 0.23761 0.24611 0.24836 0.25443 0.25732 0.26134 0.27408 0.27530 0.27973 0.28288 0.28905 0.29859 0.30403 0.32539 0.32968 0.33796 0.35023 0.35815 0.36618 0.37769 0.39690 0.40810 0.41352 0.41734 0.46512 0.48278 0.48922 0.49474 0.49850 0.50777 0.51257 0.51995 0.52398 0.53770 0.54282 0.55606 0.55985 0.57334 0.59563 0.60426 0.62557 0.63381 0.65499 0.66619 0.68531 0.75151 0.89360 0.91700 0.92066 0.93763 0.94534 0.95401 0.96799 0.97933 0.99185 1.01337 1.02103 1.02605 1.04123 1.04826 1.05857 1.07409 1.07990 1.08662 1.15745 1.17335 1.18425 1.18835 1.21149 1.24521 1.26847 1.28144 1.28710 1.30282 1.30929 1.33603 1.35575 1.36296 1.37135 1.37973 1.38649 1.39308 1.40001 1.41530 1.43078 1.44012 1.45023 1.46371 1.47726 1.48318 1.51736 1.53870 1.55895 1.58796 1.59939 1.62216 1.63299 1.64599 1.65277 1.65788 1.71097 1.72810 1.73888 1.75683 1.79731 1.80365 1.83585 1.89619 1.91801 1.94335 1.98391 1.99548 2.00497 2.00936 2.05319 2.08562 2.10626 2.14051 2.16470 2.19276 2.23749 2.26046 2.27877 2.29715 2.33940 2.36970 2.39856 2.42725 2.53049 2.56990 2.59948 2.63445 2.63747 2.68686 2.69197 2.71078 2.73472 2.76711 2.78368 2.82303 2.87235 2.89162 3.08581 3.09651 3.11113 3.12080 3.13047 3.15104 3.15863 3.16635 3.19249 3.26190 3.26482 3.27582 3.29378 3.30362 3.32200 3.32831 3.43993 3.46981 3.49351 3.65930 3.67660 3.68454 3.77220 3.79346 3.80269 3.81215 3.82060 3.83435 3.84032 3.84793 3.85158 3.86450 3.88148 3.88902 3.89696 3.91359 3.92038 3.95424 3.95927 4.08705 4.21662 4.24314 4.36312 4.64323 4.65461 4.94938 4.96264 4.97516 5.06156 5.14901 5.16768 5.31122 5.33920 5.34724 5.37806 5.53821 5.59912 5.60232 5.60917 5.63758 5.65877 5.68621 5.73476 6.31368 6.32818 6.38974 6.40619 6.43110 6.45481 6.47290 6.61981 6.64904 14.54262 49.83336 49.84682 49.87592 49.88285 49.89820 49.98374 66.81466 66.84421 66.84847 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.000975 -0.424712 -0.443788 -0.458905 -0.830294 0.457969 0.504521 0.347799 0.324126 0.330408 -0.547351 0.365415 -0.639552 0.495765 0.534986 0.514772 -0.601771 0.318989 -0.645688 0.346462 -0.631507 0.325285 0.356096 1.00000 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 1.000975 -0.424712 -0.443788 -0.458905 -0.474198 0.857571 0.828954 0.041344 0.048573 0.024186 1.00000 1.58825146e+00 3.19275531e+00 -1.31254110e+00 8.29606438e+01 1.34504773e+00 8.13353763e+01 1.11223942e+00 7.65551772e-01 7.36164585e+01 -15.0054 -0.0006 0.0011 0.0016 19.2834 25.0399 36.9548 57.1198 60.1990 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -784.0223669 1.402E-9 2.35E-5 0.1743045 0.1919292 -783.8304377 -783.8294936 -783.8927568 10.7606461,-3.1858382,-7.5748079,-1.9120684,-9.0107676,3.0179159 C01 [X(B1F3H13O6)] 2.2001848 2.4432086 -1.9049703 2.3415292 -0.0125468 -0.0236913 -0.0206096 2.292135 -0.088764 -0.0539587 -0.1065195 2.3180849 -1.0827196 0.3461572 -0.0401539 0.3412534 -1.0043647 0.0736055 -0.058701 0.0726833 -0.6108045 -1.3177437 -0.1972361 0.1438589 -0.1891949 -0.756045 0.0743479 0.1695582 0.0691453 -0.6332733 -0.6162661 -0.1085299 -0.089747 -0.0816251 -1.0499489 -0.3244932 -0.0792479 -0.3225753 -0.9340646 -1.3125767 0.0009405 0.0714415 -0.039689 -1.1747848 0.2662594 0.0686615 0.3114841 -1.2663979 0.7181967 -0.4628722 -0.0596413 -0.491837 0.9795936 0.0698127 -0.0870945 0.1030686 0.4322553 1.3612565 0.5329059 -0.0595727 0.5882963 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-0.000030881 -0.000022565 0.000011157 -0.000010081 -0.000008909 0.000011018 -0.000036411 0.000040266 -0.000031225 -0.000020309 -0.000060432 0.000024581 0.000017331 0.000009697 0.000005324 0.000009836 -0.000031409 0.000029692 0.000020386 -0.000031658 -0.000005104 0.000004677 -0.000036198 -0.000024665 -0.000015957 0.000006635 0.000012505 0.000015654 0.000036993 0.000000125 -0.000003706 0.000004063 0.000001792 0.000014392 0.000012239 -0.000000454 -0.000007242 0.000011927 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.2665,-1.2447,.2221;.6974,-2.2801,.3091;-1.5495,-1.7956,.4574;.0149,-.2677,1.2024;-.2102,-.5803,-1.0902;-1.229,.7113,-1.1578;1.0997,.188,-1.2749;3.9425,-1.4693,-.2629;.1543,1.692,1.0823;-3.8317,.5691,1.235;2.0244,.6376,-1.2705;1.9311,1.5,-.832;-1.8083,1.4993,-.9223;-1.2279,2.0322,-.2709;2.6154,.017,-.6651;-2.5758,1.0838,-.383;-.1997,2.5475,.7867;.5445,3.0102,.3779;3.2476,-.9814,.2003;2.532,-1.623,.3558;-3.5878,.1927,.3787;-3.0373,-.5837,.5818;-.3586,-1.1917,-1.8248; Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.2665,-1.2447,.2221;.6974,-2.2801,.3091;-1.5495,-1.7955,.4574;.0149,-.2677,1.2024;-.2102,-.5803,-1.0902;-1.229,.7113,-1.1578;1.0997,.188,-1.2749;3.9425,-1.4693,-.2629;.1543,1.692,1.0823;-3.8317,.5691,1.235;2.0244,.6376,-1.2705;1.9311,1.5,-.832;-1.8083,1.4993,-.9223;-1.2279,2.0322,-.2709;2.6154,.017,-.6651;-2.5758,1.0838,-.383;-.1997,2.5475,.7867;.5445,3.0102,.3779;3.2476,-.9814,.2003;2.532,-1.623,.3558;-3.5878,.1927,.3787;-3.0373,-.5837,.5818;-.3586,-1.1917,-1.8248; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF48 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 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 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 709.6564953573 23 23 23 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) -0.0249021149 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.417229 0.000000 1.415989 2.303331 0.000000 1.412341 2.305070 2.310121 0.000000 1.471970 2.381403 2.380251 2.324732 0.000000 2.580044 3.848529 2.999359 2.841863 1.646420 0.000000 2.481915 2.960106 3.735433 2.742522 1.529771 2.389576 0.000000 4.242802 3.393445 5.548687 4.360892 4.326720 5.683375 3.442817 0.000000 3.088946 4.082939 3.931519 1.968365 3.164849 2.809512 2.951678 5.114141 0.000000 4.126325 5.430218 3.377034 3.936652 4.454485 3.538342 5.546433 8.175397 4.143963 0.000000 3.319499 3.573389 4.656060 3.312549 2.551362 3.256139 1.028272 3.022250 3.185079 6.369909 0.000000 3.670680 4.136800 4.963668 3.306886 2.996611 3.273251 1.615199 3.631356 2.618880 6.192641 0.971930 0.000000 3.349110 4.698777 3.581440 3.310697 2.628059 1.005958 3.209363 6.505366 2.812041 3.100567 3.943745 3.740488 0.000000 3.450421 4.758006 3.909642 3.000742 2.920970 1.591008 3.134774 6.244544 1.964005 3.344816 3.677170 3.252318 1.022359 0.000000 3.268627 3.147089 4.678843 3.214187 2.919175 3.937487 1.642727 2.032814 3.451946 6.743844 1.049290 1.641763 4.672493 4.357437 0.000000 3.334805 4.744267 3.170180 3.324386 2.977415 1.597777 3.886733 7.001520 3.157627 2.111922 4.706186 4.548279 1.025941 1.651902 5.307125 0.000000 3.834625 4.933401 4.559911 2.853822 3.647778 2.865696 3.392066 5.864706 0.971868 4.160111 3.581397 2.873659 2.570466 1.562477 4.054112 3.026008 0.000000 4.334279 5.292881 5.242738 3.421230 3.951748 3.284532 3.317302 5.658867 1.544666 5.083784 3.245908 2.380531 3.083667 2.125768 3.786167 3.745172 0.967003 0.000000 3.523975 2.863904 4.872497 3.458900 3.712516 4.974857 2.856086 0.967231 4.182531 7.320556 2.506118 2.992657 5.742470 5.416059 1.464675 6.206183 4.967978 4.823944 0.000000 2.827057 1.949262 4.086400 2.981478 3.270783 4.678132 2.826762 1.547937 4.143731 6.787790 2.830748 3.394874 5.497309 5.281086 1.933598 5.827664 5.004083 5.041482 0.973642 0.000000 3.622373 4.947904 2.848450 3.724154 3.763353 2.862479 4.970543 7.738168 4.092204 0.966638 5.866348 5.799373 2.562514 3.061777 6.292779 1.548673 4.146169 5.001401 6.937734 6.383435 0.000000 2.871238 4.110967 1.922913 3.130634 3.284539 2.823784 4.599751 7.086352 3.951717 1.544840 5.526653 5.570117 2.848173 3.293018 5.819676 1.981048 4.230701 5.078125 6.309031 5.669943 0.973158 0.000000 2.049571 2.617809 2.644095 3.186947 0.967109 2.196326 2.081367 4.584320 4.126709 4.952252 3.054819 3.670571 3.187066 3.682872 3.413195 3.488873 4.563610 4.829320 4.141148 3.646383 4.147214 3.652000 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.1562,-1.1232,.0515;1.3543,-1.8785,.1021;-.9448,-2.0134,.0716;.0972,-.274,1.1785;.1215,-.2682,-1.1461;-1.1995,.7145,-1.1491;1.1865,.8283,-1.0842;4.2939,-.1863,-.0037;-.2868,1.65,1.3379;-3.8257,-.4631,.9092;1.954,1.4926,-.9202;1.6028,2.2223,-.3826;-1.9838,1.2811,-.8738;-1.6138,1.8348,-.0982;2.6471,.956,-.3434;-2.6466,.6037,-.4808;-.8364,2.4222,1.1233;-.2176,3.118,.8626;3.4635,.0287,.4432;2.9375,-.7906,.4335;-3.4317,-.6249,.0414;-2.7083,-1.257,.1966;.1934,-.7734,-1.9676; 1.1102756 0.6764972 0.5116655 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= 298 RedAO= T EigKep= 1.59D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.022366946982 -784.022366947 1 7.814079763365e+02 -3.262262778604e+03 9.871905696584e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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. PT64.200S Wed Jun 28 13:40:41 2023 -24.65428 -24.65421 -24.65358 -19.20300 -19.19023 -19.15758 -19.15118 -19.14972 -19.14966 -6.86999 -1.20969 -1.16647 -1.16516 -1.10515 -1.09601 -1.04432 -1.03889 -1.03560 -1.02952 -0.60000 -0.59160 -0.58870 -0.58439 -0.57733 -0.56280 -0.55775 -0.55366 -0.53378 -0.51383 -0.50729 -0.46296 -0.44788 -0.43285 -0.43019 -0.42607 -0.42124 -0.41755 -0.41258 -0.39803 -0.39571 -0.38134 -0.37956 -0.35607 -0.34904 -0.34856 -0.34604 -0.01291 0.01468 0.01859 0.02844 0.05625 0.07281 0.08206 0.09283 0.10204 0.11758 0.12408 0.13784 0.13949 0.14463 0.14986 0.15100 0.16059 0.16833 0.17013 0.17821 0.18088 0.18965 0.19032 0.20351 0.21096 0.21681 0.22857 0.23390 0.23761 0.24611 0.24836 0.25443 0.25732 0.26134 0.27408 0.27530 0.27973 0.28288 0.28905 0.29859 0.30403 0.32539 0.32968 0.33796 0.35023 0.35815 0.36618 0.37769 0.39690 0.40810 0.41352 0.41734 0.46512 0.48278 0.48922 0.49474 0.49850 0.50777 0.51257 0.51995 0.52398 0.53770 0.54282 0.55606 0.55985 0.57334 0.59563 0.60426 0.62557 0.63381 0.65499 0.66619 0.68531 0.75151 0.89360 0.91700 0.92066 0.93763 0.94534 0.95401 0.96799 0.97933 0.99185 1.01337 1.02103 1.02605 1.04123 1.04826 1.05857 1.07409 1.07990 1.08662 1.15745 1.17335 1.18425 1.18835 1.21149 1.24521 1.26847 1.28144 1.28710 1.30282 1.30929 1.33603 1.35575 1.36296 1.37135 1.37973 1.38649 1.39308 1.40001 1.41530 1.43078 1.44012 1.45023 1.46371 1.47726 1.48318 1.51736 1.53870 1.55895 1.58796 1.59939 1.62216 1.63299 1.64599 1.65277 1.65788 1.71097 1.72810 1.73888 1.75683 1.79731 1.80365 1.83585 1.89619 1.91801 1.94335 1.98391 1.99548 2.00497 2.00936 2.05319 2.08562 2.10626 2.14051 2.16470 2.19276 2.23749 2.26046 2.27877 2.29715 2.33940 2.36970 2.39856 2.42725 2.53049 2.56990 2.59948 2.63445 2.63747 2.68686 2.69197 2.71078 2.73472 2.76711 2.78368 2.82303 2.87235 2.89162 3.08581 3.09651 3.11113 3.12080 3.13047 3.15104 3.15863 3.16635 3.19249 3.26190 3.26482 3.27582 3.29378 3.30362 3.32200 3.32831 3.43993 3.46981 3.49351 3.65930 3.67660 3.68454 3.77220 3.79346 3.80269 3.81215 3.82060 3.83435 3.84032 3.84793 3.85158 3.86450 3.88148 3.88902 3.89696 3.91359 3.92038 3.95424 3.95927 4.08705 4.21662 4.24314 4.36312 4.64323 4.65461 4.94938 4.96264 4.97516 5.06156 5.14901 5.16768 5.31122 5.33920 5.34724 5.37806 5.53821 5.59912 5.60232 5.60917 5.63758 5.65877 5.68621 5.73476 6.31368 6.32818 6.38974 6.40619 6.43110 6.45481 6.47290 6.61981 6.64904 14.54262 49.83336 49.84682 49.87592 49.88285 49.89820 49.98374 66.81466 66.84421 66.84847 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.000975 -0.424712 -0.443788 -0.458905 -0.830294 0.457969 0.504521 0.347799 0.324126 0.330408 -0.547351 0.365415 -0.639553 0.495765 0.534986 0.514772 -0.601771 0.318988 -0.645688 0.346462 -0.631507 0.325285 0.356096 1.00000 4.0369 8.1152 -3.3361 9.6583 -30.3387 -51.1191 -57.7792 4.3127 -10.4153 1.9657 16.0737 -4.7068 -11.3669 4.3127 -10.4153 1.9657 73.5323 64.7109 -15.2986 20.5327 -3.8764 15.3091 -5.8460 -13.7734 0.4241 8.5116 -911.7998 -642.0756 -252.3913 -51.6907 -183.9052 54.1967 7.0102 -11.8294 7.6375 -363.0091 -290.1176 -182.3883 -18.3018 9.8520 9.8792 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA LAMSABHI 28-Jun-2023 0 Wavefunction basicity/CONF48 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0223669 RMSD=1.360e-09 Dipole=2.2001848,2.4432086,-1.9049707 Quadrupole=10.7606464,-3.1858386,-7.5748078,-1.9120688,-9.010768,3.0179165 PG=C01 [X(B1F3H13O6)] 0 -0.2664696485 -1.2447156951 0.2220607615 0 0.6973813958 -2.2800687225 0.3090911836 0 -1.5495240213 -1.7955503895 0.4573819377 0 0.014877272 -0.2677114342 1.202374223 0 -0.210241547 -0.5802964133 -1.0902203206 0 -1.2289613585 0.7113460631 -1.1578152652 0 1.099654412 0.1879845532 -1.2749285423 0 3.9425394023 -1.4693408071 -0.2628673282 0 0.1543145682 1.6920339173 1.0823093636 0 -3.8316722682 0.5690807645 1.2349911143 0 2.0243913866 0.6376352737 -1.2705150726 0 1.9311109111 1.4999969161 -0.8320178759 0 -1.8082857947 1.4993108732 -0.9223435129 0 -1.227915199 2.0321825751 -0.270855696 0 2.6153705972 0.0169910358 -0.6650783053 0 -2.5757748087 1.0837796809 -0.3830387262 0 -0.1996785872 2.547517022 0.7867334148 0 0.5445490553 3.0101582489 0.3778529289 0 3.2475859471 -0.9813940293 0.2002556258 0 2.5319682882 -1.6230075085 0.3558290068 0 -3.587750417 0.1926927773 0.3787070077 0 -3.0373262869 -0.58371365 0.5818373985 0 -0.3585524497 -1.1916589074 -1.8247532643 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.2665,-1.2447,.2221;.6974,-2.2801,.3091;-1.5495,-1.7955,.4574;.0149,-.2677,1.2024;-.2102,-.5803,-1.0902;-1.229,.7113,-1.1578;1.0997,.188,-1.2749;3.9425,-1.4693,-.2629;.1543,1.692,1.0823;-3.8317,.5691,1.235;2.0244,.6376,-1.2705;1.9311,1.5,-.832;-1.8083,1.4993,-.9223;-1.2279,2.0322,-.2709;2.6154,.017,-.6651;-2.5758,1.0838,-.383;-.1997,2.5475,.7867;.5445,3.0102,.3779;3.2476,-.9814,.2003;2.532,-1.623,.3558;-3.5878,.1927,.3787;-3.0373,-.5837,.5818;-.3586,-1.1917,-1.8248; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction basicity/ CONF48 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 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 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 709.6564953573 23 23 23 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) -0.0249021149 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.417229 0.000000 1.415989 2.303331 0.000000 1.412341 2.305070 2.310121 0.000000 1.471970 2.381403 2.380251 2.324732 0.000000 2.580044 3.848529 2.999359 2.841863 1.646420 0.000000 2.481915 2.960106 3.735433 2.742522 1.529771 2.389576 0.000000 4.242802 3.393445 5.548687 4.360892 4.326720 5.683375 3.442817 0.000000 3.088946 4.082939 3.931519 1.968365 3.164849 2.809512 2.951678 5.114141 0.000000 4.126325 5.430218 3.377034 3.936652 4.454485 3.538342 5.546433 8.175397 4.143963 0.000000 3.319499 3.573389 4.656060 3.312549 2.551362 3.256139 1.028272 3.022250 3.185079 6.369909 0.000000 3.670680 4.136800 4.963668 3.306886 2.996611 3.273251 1.615199 3.631356 2.618880 6.192641 0.971930 0.000000 3.349110 4.698777 3.581440 3.310697 2.628059 1.005958 3.209363 6.505366 2.812041 3.100567 3.943745 3.740488 0.000000 3.450421 4.758006 3.909642 3.000742 2.920970 1.591008 3.134774 6.244544 1.964005 3.344816 3.677170 3.252318 1.022359 0.000000 3.268627 3.147089 4.678843 3.214187 2.919175 3.937487 1.642727 2.032814 3.451946 6.743844 1.049290 1.641763 4.672493 4.357437 0.000000 3.334805 4.744267 3.170180 3.324386 2.977415 1.597777 3.886733 7.001520 3.157627 2.111922 4.706186 4.548279 1.025941 1.651902 5.307125 0.000000 3.834625 4.933401 4.559911 2.853822 3.647778 2.865696 3.392066 5.864706 0.971868 4.160111 3.581397 2.873659 2.570466 1.562477 4.054112 3.026008 0.000000 4.334279 5.292881 5.242738 3.421230 3.951748 3.284532 3.317302 5.658867 1.544666 5.083784 3.245908 2.380531 3.083667 2.125768 3.786167 3.745172 0.967003 0.000000 3.523975 2.863904 4.872497 3.458900 3.712516 4.974857 2.856086 0.967231 4.182531 7.320556 2.506118 2.992657 5.742470 5.416059 1.464675 6.206183 4.967978 4.823944 0.000000 2.827057 1.949262 4.086400 2.981478 3.270783 4.678132 2.826762 1.547937 4.143731 6.787790 2.830748 3.394874 5.497309 5.281086 1.933598 5.827664 5.004083 5.041482 0.973642 0.000000 3.622373 4.947904 2.848450 3.724154 3.763353 2.862479 4.970543 7.738168 4.092204 0.966638 5.866348 5.799373 2.562514 3.061777 6.292779 1.548673 4.146169 5.001401 6.937734 6.383435 0.000000 2.871238 4.110967 1.922913 3.130634 3.284539 2.823784 4.599751 7.086352 3.951717 1.544840 5.526653 5.570117 2.848173 3.293018 5.819676 1.981048 4.230701 5.078125 6.309031 5.669943 0.973158 0.000000 2.049571 2.617809 2.644095 3.186947 0.967109 2.196326 2.081367 4.584320 4.126709 4.952252 3.054819 3.670571 3.187066 3.682872 3.413195 3.488873 4.563610 4.829320 4.141148 3.646383 4.147214 3.652000 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.1562,-1.1232,.0515;1.3543,-1.8785,.1021;-.9448,-2.0134,.0716;.0972,-.274,1.1785;.1215,-.2682,-1.1461;-1.1995,.7145,-1.1491;1.1865,.8283,-1.0842;4.2939,-.1863,-.0037;-.2868,1.65,1.3379;-3.8257,-.4631,.9092;1.954,1.4926,-.9202;1.6028,2.2223,-.3826;-1.9838,1.2811,-.8738;-1.6138,1.8348,-.0982;2.6471,.956,-.3434;-2.6466,.6037,-.4808;-.8364,2.4222,1.1233;-.2176,3.118,.8626;3.4635,.0287,.4432;2.9375,-.7906,.4335;-3.4317,-.6249,.0414;-2.7083,-1.257,.1966;.1934,-.7734,-1.9676; 1.1102756 0.6764972 0.5116655 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= 298 RedAO= T EigKep= 1.59D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.022366946982 -784.022366947 1 7.814079763365e+02 -3.262262778604e+03 9.871905696584e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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. PT1105.400S Wed Jun 28 13:43:18 2023 -24.65428 -24.65421 -24.65358 -19.20300 -19.19023 -19.15758 -19.15118 -19.14972 -19.14966 -6.86999 -1.20969 -1.16647 -1.16516 -1.10515 -1.09601 -1.04432 -1.03889 -1.03560 -1.02952 -0.60000 -0.59160 -0.58870 -0.58439 -0.57733 -0.56280 -0.55775 -0.55366 -0.53378 -0.51383 -0.50729 -0.46296 -0.44788 -0.43285 -0.43019 -0.42607 -0.42124 -0.41755 -0.41258 -0.39803 -0.39571 -0.38134 -0.37956 -0.35607 -0.34904 -0.34856 -0.34604 -0.01291 0.01468 0.01859 0.02844 0.05625 0.07281 0.08206 0.09283 0.10204 0.11758 0.12408 0.13784 0.13949 0.14463 0.14986 0.15100 0.16059 0.16833 0.17013 0.17821 0.18088 0.18965 0.19032 0.20351 0.21096 0.21681 0.22857 0.23390 0.23761 0.24611 0.24836 0.25443 0.25732 0.26134 0.27408 0.27530 0.27973 0.28288 0.28905 0.29859 0.30403 0.32539 0.32968 0.33796 0.35023 0.35815 0.36618 0.37769 0.39690 0.40810 0.41352 0.41734 0.46512 0.48278 0.48922 0.49474 0.49850 0.50777 0.51257 0.51995 0.52398 0.53770 0.54282 0.55606 0.55985 0.57334 0.59563 0.60426 0.62557 0.63381 0.65499 0.66619 0.68531 0.75151 0.89360 0.91700 0.92066 0.93763 0.94534 0.95401 0.96799 0.97933 0.99185 1.01337 1.02103 1.02605 1.04123 1.04826 1.05857 1.07409 1.07990 1.08662 1.15745 1.17335 1.18425 1.18835 1.21149 1.24521 1.26847 1.28144 1.28710 1.30282 1.30929 1.33603 1.35575 1.36296 1.37135 1.37973 1.38649 1.39308 1.40001 1.41530 1.43078 1.44012 1.45023 1.46371 1.47726 1.48318 1.51736 1.53870 1.55895 1.58796 1.59939 1.62216 1.63299 1.64599 1.65277 1.65788 1.71097 1.72810 1.73888 1.75683 1.79731 1.80365 1.83585 1.89619 1.91801 1.94335 1.98391 1.99548 2.00497 2.00936 2.05319 2.08562 2.10626 2.14051 2.16470 2.19276 2.23749 2.26046 2.27877 2.29715 2.33940 2.36970 2.39856 2.42725 2.53049 2.56990 2.59948 2.63445 2.63747 2.68686 2.69197 2.71078 2.73472 2.76711 2.78368 2.82303 2.87235 2.89162 3.08581 3.09651 3.11113 3.12080 3.13047 3.15104 3.15863 3.16635 3.19249 3.26190 3.26482 3.27582 3.29378 3.30362 3.32200 3.32831 3.43993 3.46981 3.49351 3.65930 3.67660 3.68454 3.77220 3.79346 3.80269 3.81215 3.82060 3.83435 3.84032 3.84793 3.85158 3.86450 3.88148 3.88902 3.89696 3.91359 3.92038 3.95424 3.95927 4.08705 4.21662 4.24314 4.36312 4.64323 4.65461 4.94938 4.96264 4.97516 5.06156 5.14901 5.16768 5.31122 5.33920 5.34724 5.37806 5.53821 5.59912 5.60232 5.60917 5.63758 5.65877 5.68621 5.73476 6.31368 6.32818 6.38974 6.40619 6.43110 6.45481 6.47290 6.61981 6.64904 14.54262 49.83336 49.84682 49.87592 49.88285 49.89820 49.98374 66.81466 66.84421 66.84847 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.000975 -0.424712 -0.443788 -0.458905 -0.830294 0.457969 0.504521 0.347799 0.324126 0.330408 -0.547351 0.365415 -0.639553 0.495765 0.534986 0.514772 -0.601771 0.318988 -0.645688 0.346462 -0.631507 0.325285 0.356096 1.00000 4.0369 8.1152 -3.3361 9.6583 -30.3387 -51.1191 -57.7792 4.3127 -10.4153 1.9657 16.0737 -4.7068 -11.3669 4.3127 -10.4153 1.9657 73.5323 64.7109 -15.2986 20.5327 -3.8764 15.3091 -5.8460 -13.7734 0.4241 8.5116 -911.7998 -642.0756 -252.3913 -51.6907 -183.9052 54.1967 7.0102 -11.8294 7.6375 -363.0091 -290.1176 -182.3883 -18.3018 9.8520 9.8792 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF48 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0223669 RMSD=1.360e-09 Dipole=2.2001848,2.4432086,-1.9049707 Quadrupole=10.7606464,-3.1858386,-7.5748078,-1.9120688,-9.010768,3.0179165 PG=C01 [X(B1F3H13O6)] 0 -0.2664696485 -1.2447156951 0.2220607615 0 0.6973813958 -2.2800687225 0.3090911836 0 -1.5495240213 -1.7955503895 0.4573819377 0 0.014877272 -0.2677114342 1.202374223 0 -0.210241547 -0.5802964133 -1.0902203206 0 -1.2289613585 0.7113460631 -1.1578152652 0 1.099654412 0.1879845532 -1.2749285423 0 3.9425394023 -1.4693408071 -0.2628673282 0 0.1543145682 1.6920339173 1.0823093636 0 -3.8316722682 0.5690807645 1.2349911143 0 2.0243913866 0.6376352737 -1.2705150726 0 1.9311109111 1.4999969161 -0.8320178759 0 -1.8082857947 1.4993108732 -0.9223435129 0 -1.227915199 2.0321825751 -0.270855696 0 2.6153705972 0.0169910358 -0.6650783053 0 -2.5757748087 1.0837796809 -0.3830387262 0 -0.1996785872 2.547517022 0.7867334148 0 0.5445490553 3.0101582489 0.3778529289 0 3.2475859471 -0.9813940293 0.2002556258 0 2.5319682882 -1.6230075085 0.3558290068 0 -3.587750417 0.1926927773 0.3787070077 0 -3.0373262869 -0.58371365 0.5818373985 0 -0.3585524497 -1.1916589074 -1.8247532643 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.2665,-1.2447,.2221;.6974,-2.2801,.3091;-1.5495,-1.7955,.4574;.0149,-.2677,1.2024;-.2102,-.5803,-1.0902;-1.229,.7113,-1.1578;1.0997,.188,-1.2749;3.9425,-1.4693,-.2629;.1543,1.692,1.0823;-3.8317,.5691,1.235;2.0244,.6376,-1.2705;1.9311,1.5,-.832;-1.8083,1.4993,-.9223;-1.2279,2.0322,-.2709;2.6154,.017,-.6651;-2.5758,1.0838,-.383;-.1997,2.5475,.7867;.5445,3.0102,.3779;3.2476,-.9814,.2003;2.532,-1.623,.3558;-3.5878,.1927,.3787;-3.0373,-.5837,.5818;-.3586,-1.1917,-1.8248; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point basicity/ CONF48 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 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 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 567 A 507 A 507 723 567 46 46 709.6564953573 23 23 23 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) -0.0249021149 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.417229 0.000000 1.415989 2.303331 0.000000 1.412341 2.305070 2.310121 0.000000 1.471970 2.381403 2.380251 2.324732 0.000000 2.580044 3.848529 2.999359 2.841863 1.646420 0.000000 2.481915 2.960106 3.735433 2.742522 1.529771 2.389576 0.000000 4.242802 3.393445 5.548687 4.360892 4.326720 5.683375 3.442817 0.000000 3.088946 4.082939 3.931519 1.968365 3.164849 2.809512 2.951678 5.114141 0.000000 4.126325 5.430218 3.377034 3.936652 4.454485 3.538342 5.546433 8.175397 4.143963 0.000000 3.319499 3.573389 4.656060 3.312549 2.551362 3.256139 1.028272 3.022250 3.185079 6.369909 0.000000 3.670680 4.136800 4.963668 3.306886 2.996611 3.273251 1.615199 3.631356 2.618880 6.192641 0.971930 0.000000 3.349110 4.698777 3.581440 3.310697 2.628059 1.005958 3.209363 6.505366 2.812041 3.100567 3.943745 3.740488 0.000000 3.450421 4.758006 3.909642 3.000742 2.920970 1.591008 3.134774 6.244544 1.964005 3.344816 3.677170 3.252318 1.022359 0.000000 3.268627 3.147089 4.678843 3.214187 2.919175 3.937487 1.642727 2.032814 3.451946 6.743844 1.049290 1.641763 4.672493 4.357437 0.000000 3.334805 4.744267 3.170180 3.324386 2.977415 1.597777 3.886733 7.001520 3.157627 2.111922 4.706186 4.548279 1.025941 1.651902 5.307125 0.000000 3.834625 4.933401 4.559911 2.853822 3.647778 2.865696 3.392066 5.864706 0.971868 4.160111 3.581397 2.873659 2.570466 1.562477 4.054112 3.026008 0.000000 4.334279 5.292881 5.242738 3.421230 3.951748 3.284532 3.317302 5.658867 1.544666 5.083784 3.245908 2.380531 3.083667 2.125768 3.786167 3.745172 0.967003 0.000000 3.523975 2.863904 4.872497 3.458900 3.712516 4.974857 2.856086 0.967231 4.182531 7.320556 2.506118 2.992657 5.742470 5.416059 1.464675 6.206183 4.967978 4.823944 0.000000 2.827057 1.949262 4.086400 2.981478 3.270783 4.678132 2.826762 1.547937 4.143731 6.787790 2.830748 3.394874 5.497309 5.281086 1.933598 5.827664 5.004083 5.041482 0.973642 0.000000 3.622373 4.947904 2.848450 3.724154 3.763353 2.862479 4.970543 7.738168 4.092204 0.966638 5.866348 5.799373 2.562514 3.061777 6.292779 1.548673 4.146169 5.001401 6.937734 6.383435 0.000000 2.871238 4.110967 1.922913 3.130634 3.284539 2.823784 4.599751 7.086352 3.951717 1.544840 5.526653 5.570117 2.848173 3.293018 5.819676 1.981048 4.230701 5.078125 6.309031 5.669943 0.973158 0.000000 2.049571 2.617809 2.644095 3.186947 0.967109 2.196326 2.081367 4.584320 4.126709 4.952252 3.054819 3.670571 3.187066 3.682872 3.413195 3.488873 4.563610 4.829320 4.141148 3.646383 4.147214 3.652000 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.1562,-1.1232,.0515;1.3543,-1.8785,.1021;-.9448,-2.0134,.0716;.0972,-.274,1.1785;.1215,-.2682,-1.1461;-1.1995,.7145,-1.1491;1.1865,.8283,-1.0842;4.2939,-.1863,-.0037;-.2868,1.65,1.3379;-3.8257,-.4631,.9092;1.954,1.4926,-.9202;1.6028,2.2223,-.3826;-1.9838,1.2811,-.8738;-1.6138,1.8348,-.0982;2.6471,.956,-.3434;-2.6466,.6037,-.4808;-.8364,2.4222,1.1233;-.2176,3.118,.8626;3.4635,.0287,.4432;2.9375,-.7906,.4335;-3.4317,-.6249,.0414;-2.7083,-1.257,.1966;.1934,-.7734,-1.9676; 1.1102756 0.6764972 0.5116655 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= 507 RedAO= T EigKep= 4.82D-05 NBF= 507 NBsUse= 507 1.00D-06 EigRej= -1.00D+00 NBFU= 507 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= 567 567 567 567 567 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.027204641174 -784.060784191373 -0.033579550199 -784.060929942574 -0.000145751201 -784.061081849122 -0.000151906548 -784.061089706314 -0.000007857192 -784.061090536655 -0.000000830341 -784.061090564403 -0.000000027747 -784.061090573295 -0.000000008892 -784.061090573343 -0.000000000048 -784.061090573373 -0.000000000030 -784.061090573 10 7.812991253571e+02 -3.262523890714e+03 9.875218091217e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323967814 LenY= 11323645758 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. PT1259S Wed Jun 28 13:45:56 2023 -24.65244 -24.65228 -24.65176 -19.20246 -19.18973 -19.15725 -19.15088 -19.14932 -19.14765 -6.85980 -1.20595 -1.16344 -1.16221 -1.10398 -1.09488 -1.04308 -1.03768 -1.03420 -1.02739 -0.59864 -0.58882 -0.58704 -0.58320 -0.57624 -0.56117 -0.55625 -0.55229 -0.53118 -0.51102 -0.50433 -0.46199 -0.44774 -0.43222 -0.42919 -0.42496 -0.42088 -0.41750 -0.41245 -0.39738 -0.39488 -0.38057 -0.37857 -0.35621 -0.34926 -0.34793 -0.34610 -0.01337 0.01391 0.01804 0.02762 0.05473 0.07061 0.08020 0.09133 0.09960 0.11345 0.12217 0.13526 0.13732 0.14341 0.14747 0.14822 0.15812 0.16438 0.16750 0.17061 0.17583 0.18577 0.18754 0.19710 0.20596 0.21242 0.22070 0.22988 0.23285 0.23473 0.23934 0.24715 0.24945 0.25587 0.26361 0.26955 0.27410 0.27540 0.27909 0.28570 0.29435 0.31036 0.31803 0.32599 0.34152 0.34607 0.35832 0.36747 0.37712 0.39169 0.39501 0.40270 0.42403 0.44677 0.45726 0.46055 0.47311 0.47873 0.48276 0.48523 0.49340 0.49545 0.51185 0.51862 0.52902 0.53323 0.54035 0.54685 0.56354 0.57322 0.58170 0.59413 0.59619 0.60685 0.62324 0.64032 0.65436 0.66803 0.67302 0.68302 0.68815 0.70157 0.71458 0.72934 0.73016 0.75960 0.76360 0.78796 0.80532 0.81138 0.81430 0.82779 0.82969 0.84874 0.85687 0.87124 0.88035 0.88722 0.89730 0.90549 0.93065 0.93915 0.95260 0.95890 0.96471 0.97161 0.97814 1.00253 1.01276 1.02648 1.03564 1.04425 1.04690 1.05519 1.06708 1.07948 1.08752 1.09646 1.10337 1.11037 1.11903 1.13980 1.14723 1.14993 1.16754 1.18119 1.18898 1.19757 1.20281 1.21590 1.22113 1.22778 1.23725 1.24985 1.27160 1.27653 1.28994 1.29669 1.30791 1.32383 1.32767 1.33072 1.34582 1.35312 1.36018 1.37327 1.40064 1.40151 1.41279 1.42209 1.44093 1.44935 1.45420 1.46484 1.47455 1.47631 1.49262 1.51207 1.52014 1.52778 1.52949 1.54880 1.57005 1.57297 1.58727 1.60541 1.61322 1.62614 1.63812 1.64211 1.65728 1.67758 1.69021 1.69174 1.70539 1.71330 1.73319 1.75196 1.76278 1.77063 1.78507 1.82452 1.84214 1.87791 1.90886 1.92199 1.92668 1.96298 1.96578 1.99657 2.04131 2.07070 2.11422 2.13203 2.15227 2.20712 2.21998 2.23529 2.24076 2.28642 2.29768 2.33479 2.38745 2.42630 2.53023 2.54910 2.60934 2.66451 2.71156 2.71545 2.73590 2.76096 2.77330 2.78156 2.78652 2.80019 2.82349 2.82986 2.88480 2.91554 2.94240 2.95879 2.97623 3.05139 3.10035 3.10928 3.13597 3.16594 3.17092 3.20320 3.21655 3.26631 3.28711 3.29805 3.32285 3.33398 3.34081 3.36268 3.37794 3.39246 3.40517 3.41641 3.42155 3.43944 3.44959 3.45858 3.47346 3.48560 3.49910 3.52169 3.53232 3.55632 3.58129 3.61270 3.66495 3.69930 3.73634 3.74620 3.78773 3.79956 3.88489 3.89622 3.99262 4.01205 4.02248 4.03248 4.06394 4.09006 4.10153 4.11797 4.12636 4.15425 4.16672 4.17968 4.21900 4.24766 4.28770 4.30708 4.31770 4.32007 4.34072 4.39384 4.42080 4.54801 4.58284 4.59565 4.61529 4.64301 4.65658 4.67914 4.68430 4.70141 4.71212 4.72202 4.75357 4.76374 4.77092 4.79070 4.80962 4.82973 4.87104 4.87950 4.88079 4.89882 4.90781 4.91579 4.93543 4.95625 4.98727 5.01315 5.02705 5.06354 5.07246 5.07817 5.09279 5.09812 5.11771 5.12820 5.14174 5.16563 5.18077 5.18454 5.19602 5.21238 5.23660 5.27286 5.27405 5.28137 5.30946 5.31940 5.34010 5.36688 5.37434 5.38428 5.40184 5.41050 5.42317 5.43320 5.47440 5.47990 5.50228 5.51970 5.53243 5.57207 5.57823 5.58355 5.59578 5.60007 5.61626 5.62258 5.67592 5.70596 5.73366 5.74157 5.74420 5.75453 5.80699 5.82326 5.85515 5.90143 5.92844 5.95295 6.11380 6.40914 6.48715 6.49273 6.53579 6.53864 6.62347 6.64514 6.64838 6.65248 6.65922 6.67420 6.70233 6.71786 6.72472 6.73728 6.74375 6.77912 6.78561 6.82280 6.86295 6.87238 6.90800 6.92774 6.95517 6.98214 6.99046 7.00029 7.01169 7.03987 7.06223 7.07249 7.10424 7.14621 7.15995 7.23549 7.34636 7.36901 7.39156 7.43818 7.44458 7.65843 8.04709 8.06857 14.35409 14.36330 14.37509 14.38280 14.38465 14.39067 14.39264 14.39822 14.39978 14.41834 14.42544 14.45426 14.45708 14.46676 14.47064 14.49143 14.51816 14.58363 14.65722 14.66310 14.66767 14.68765 14.82601 14.86053 14.91975 14.92825 14.97960 15.04046 15.05135 15.05759 16.01796 19.33059 19.34792 19.36082 19.37584 19.39433 19.40832 19.41456 19.43836 19.45210 19.46527 19.51596 19.57174 19.58202 19.61730 19.63675 49.95398 49.97024 50.00661 50.03078 50.04234 50.15281 66.98989 67.05608 67.07475 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.237925 -0.472641 -0.459432 -0.451162 -1.027294 0.509851 0.641294 0.307926 0.369778 0.293022 -0.667383 0.315480 -0.780356 0.592246 0.665176 0.612006 -0.665489 0.288231 -0.696015 0.380943 -0.683084 0.372788 0.316190 1.00000 3.8859 8.1843 -3.3605 9.6632 -29.3829 -50.5038 -57.2162 4.2290 -10.0040 1.9558 16.3181 -4.8028 -11.5153 4.2290 -10.0040 1.9558 71.0085 64.7648 -15.2513 19.6958 -2.3114 14.4922 -5.7866 -13.0084 0.3481 7.9310 -897.2163 -637.2050 -250.7857 -48.4825 -176.5464 51.6841 7.4179 -11.7838 7.3133 -360.2591 -286.5750 -180.6326 -17.3444 8.9378 9.2827 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF48 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0610906 RMSD=2.393e-09 Dipole=2.1489959,2.4838423,-1.9146409 Quadrupole=10.9547612,-3.2317435,-7.7230177,-2.0011046,-8.7355463,2.9284436 PG=C01 [X(B1F3H13O6)] 0 -0.2664696485 -1.2447156951 0.2220607615 0 0.6973813958 -2.2800687225 0.3090911836 0 -1.5495240213 -1.7955503895 0.4573819377 0 0.014877272 -0.2677114342 1.202374223 0 -0.210241547 -0.5802964133 -1.0902203206 0 -1.2289613585 0.7113460631 -1.1578152652 0 1.099654412 0.1879845532 -1.2749285423 0 3.9425394023 -1.4693408071 -0.2628673282 0 0.1543145682 1.6920339173 1.0823093636 0 -3.8316722682 0.5690807645 1.2349911143 0 2.0243913866 0.6376352737 -1.2705150726 0 1.9311109111 1.4999969161 -0.8320178759 0 -1.8082857947 1.4993108732 -0.9223435129 0 -1.227915199 2.0321825751 -0.270855696 0 2.6153705972 0.0169910358 -0.6650783053 0 -2.5757748087 1.0837796809 -0.3830387262 0 -0.1996785872 2.547517022 0.7867334148 0 0.5445490553 3.0101582489 0.3778529289 0 3.2475859471 -0.9813940293 0.2002556258 0 2.5319682882 -1.6230075085 0.3558290068 0 -3.587750417 0.1926927773 0.3787070077 0 -3.0373262869 -0.58371365 0.5818373985 0 -0.3585524497 -1.1916589074 -1.8247532643