Gaussian 16 GINC-GM-HPC2-COMP001 JC1351B@STAFF.GRE-AD.GRE.AC.UK Title Card Required ES64L-G16RevB.01 10-May-2022 Gaussian 16 20-Dec-2017 ES64L-G16RevB.01 4 4 12 13 62 (6D, 7F) 6-31+G(d,p) 4 4 CS[SG(CH),X(F2)] CS[SG(CH),X(F2)] UPBE1PBE 6-31+G(d,p) FOpt #p opt freq 6-31+g(d,p) scrf=(smd,solvent=acetonitrile) empiricaldispersion=gd3 pbe1pbe 50.0075064 0 2 AuxInfo=1/0/N:1,3,4/E:(2,3)/CRV:1.3/rA:4C3HFF/rB:s1;s1;s1;/rC:;;;; /opt/software/greenwich/gaussian/g16/g16/g16 Output=cf2h.log chk=cf2h.chk mem=12GB #p opt freq 6-31+g(d,p) scrf=(smd,solvent=acetonitrile) empiricaldispe 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=1,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=2,74=-13,124=31/1,2,3 4//1 5/5=2,38=5,53=2/2 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=1,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=2,74=-13,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=2/2 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 Title Card Required 1 2 3 4 12 1 19 19 12.0000000 1.0078250 18.9984032 18.9984032 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /opt/software/greenwich/gaussian/g16/g16/l101.exe) Berny optimization. R1 R2 R3 1 1 1 2 3 4 1.07 1.35 1.35 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 2 2 3 1 1 1 3 4 4 109.4712 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 2 1 4 3 -120.0 estimate|D2E/DX2 0.10000e-02 0.10000e-05 F 37 25 A' A" 37 25 A' A" 103 62 69.5493161494 3 1.78e+00 60 F IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 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= 62 RedAO= T EigKep= 3.44D-03 NBF= 37 25 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 37 25 Berny optimization. local minimum Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.07158 0.16986 0.27726 0.36762 0.49611 0.55021 -1.79805512e-07 R1 R2 R3 A1 A2 A3 D1 2.06079 2.52391 2.52391 1.99867 1.99867 1.92522 -2.28503 0.00008 -0.00007 -0.00007 0.00007 0.00008 -0.00015 -0.00002 0.00020 0.00003 0.00003 0.00029 0.00029 -0.00064 -0.00007 0.00001 -0.00017 -0.00017 0.00016 0.00014 0.00018 -0.00051 0.00021 -0.00013 -0.00013 0.00044 0.00044 -0.00046 -0.00058 2.06100 2.52378 2.52378 1.99911 1.99911 1.92476 -2.28561 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000150 0.000084 0.000536 0.000415 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.988296e-08 Optimization completed. -- Stationary point found. R1 R2 R3 1 1 1 2 3 4 1.0905 1.3356 1.3356 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 2 2 3 1 1 1 3 4 4 114.5155 114.5155 110.307 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001 1 Grimme-D3 -0.0003514656 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0 0 0 0 50.0075064 AuxInfo=1/0/N:1,3,4/E:(2,3)/CRV:1.3/rA:4C3HFF/rB:s1;s1;s1;/rC:;;;; 0.000000 1.070000 0.000000 1.350000 1.982524 0.000000 1.350000 1.982523 2.204541 0.000000 CHF2(2) CS 2 CS 2 CS 2 0 0 0 0 50.0075064 AuxInfo=1/0/N:1,3,4/E:(2,3)/CRV:1.3/rA:4C3HFF/rB:s1;s1;s1;/rC:;;;; 65.2860020 10.8102920 9.4776146 -24.83748 -24.83748 -10.40870 -1.31820 -1.26232 -0.73138 -0.58936 -0.58658 -0.54613 -0.47569 -0.44836 -0.43542 -0.27219 0.03372 0.04762 0.05534 0.06676 0.18471 0.18667 0.22021 0.22664 0.25822 0.26472 0.27402 0.30443 0.33536 0.33910 0.40796 0.61437 0.71486 0.74012 0.92243 1.11667 1.24118 1.27985 1.52689 1.53255 1.55515 1.57344 1.59194 1.62770 1.66987 1.77666 1.80605 1.84119 1.84120 1.91702 2.00686 2.01128 2.06732 2.07690 2.26954 2.29457 2.57618 2.73036 2.83334 3.07491 3.10576 3.38143 4.41269 5.13384 5.19896 -24.83388 -24.83388 -10.39205 -1.30867 -1.25433 -0.70760 -0.58108 -0.57366 -0.51109 -0.45578 -0.44457 -0.42442 -0.07296 0.03955 0.05372 0.06138 0.08842 0.20418 0.20881 0.22890 0.23824 0.26252 0.26994 0.27741 0.31199 0.34065 0.34082 0.41082 0.64757 0.75354 0.76285 0.94007 1.14081 1.25859 1.30927 1.53613 1.54073 1.56553 1.58013 1.59767 1.62989 1.69864 1.78709 1.80986 1.84451 1.85754 1.92000 2.01231 2.01500 2.07623 2.10184 2.30207 2.32978 2.59954 2.75252 2.85823 3.08619 3.11709 3.40290 4.45245 5.13880 5.20464 2-A'. -0.9770 1.6347 0.0000 1.9044 -15.1156 -15.0436 -18.2483 -1.1233 0.0000 -0.0000 1.0202 1.0922 -2.1125 -1.1233 0.0000 -0.0000 -1.3624 -2.6168 0.0000 -1.6763 -0.4777 0.0000 -0.3011 -0.5746 0.0000 -0.0000 -14.9839 -30.1049 -87.1573 0.2195 0.0000 -0.5255 -0.0000 0.0000 -0.0000 -6.9431 -16.9407 -18.7850 -0.0000 0.0000 0.4756 0 0 0 0 50.0075064 AuxInfo=1/0/N:1,3,4/E:(2,3)/CRV:1.3/rA:4C3HFF/rB:s1;s1;s1;/rC:;;;; 0.000000 1.090525 0.000000 1.335594 2.044938 0.000000 1.335594 2.044938 2.192205 0.000000 CHF2(2) CS 2 CS 2 CS 2 0 0 0 0 50.0075064 AuxInfo=1/0/N:1,3,4/E:(2,3)/CRV:1.3/rA:4C3HFF/rB:s1;s1;s1;/rC:;;;; 65.4147044 10.9737071 9.5401389 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= 62 62 62 62 62 MxSgAt= 4 MxSgA2= 4. 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= 62 RedAO= T EigKep= 3.53D-03 NBF= 37 25 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 37 25 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= 62 62 62 62 62 MxSgAt= 4 MxSgA2= 4. 1 = 4.38D-02 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. : IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A') (A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|Beta|Orbitals: (A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A') (A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A') 0.7521 1 2 3 4 C H F F 13 1 19 19 0.42756 0.02047 0.05362 0.05362 480.65448 91.48547 225.59063 225.59063 171.50947 32.64429 80.49635 80.49635 160.32908 30.51627 75.24893 75.24893 1 2 3 4 0.734190 0.034331 0.526358 0.526358 -0.242013 0.019730 -0.151113 -0.151113 -0.492177 -0.054061 -0.375245 -0.375245 1 2 3 4 0.550570 -0.046833 0.447368 0.447368 -0.000000 -0.000000 -0.141561 0.141561 -0.000000 0.000000 -0.044324 0.044324 0.0 -0.0 1.0 -0.4103 0.912 0.0 0.912 0.4103 -0.0 -0.4922 -0.4897 0.9819 -66.045 -65.712 131.757 -23.567 -23.448 47.014 -22.03 -21.919 43.949 1 C 13 0.0 -0.0 1.0 0.6504 0.7596 0.0 0.7596 -0.6504 -0.0 -0.0541 -0.0204 0.0744 -28.844 -10.868 39.712 -10.292 -3.878 14.17 -9.621 -3.625 13.246 2 H 1 0.337 -0.4416 0.8315 -0.309 0.7824 0.5408 0.8893 0.4392 -0.1272 -0.4091 -0.3585 0.7676 -205.452 -180.032 385.484 -73.31 -64.24 137.55 -68.531 -60.052 128.584 3 F 19 -3.84371187e-01 6.43145204e-01 1.33226763e-15 1 2 3 4 6 1 9 9 -0.016173610 0.002560227 0.024933410 0.011719574 -0.014308957 -0.010877078 0.007307576 0.007670542 -0.003916985 -0.002853540 0.004078188 -0.010139347 0.024933410 0.011566410 (Enter /opt/software/greenwich/gaussian/g16/g16/l716.exe) 0.7524 0.7523 open 1 1 1 -238.096817496230 -238.096821151563 -0.000003655333 -238.096821216404 -0.000000064841 -238.096821218382 -0.000000001978 -238.096821218771 -0.000000000389 -238.096821218850 -0.000000000079 -238.096821218856 -0.000000000006 -238.096821218857 -0.000000000001 -238.096821219 8 0.7523 2.363874107949e+02 -7.049500793298e+02 1.605494674606e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1610612736 LenX= 1608684950 LenY= 1608680665 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. 0.7523 (Enter /opt/software/greenwich/gaussian/g16/g16/l716.exe) 1 2 3 4 C H F F 13 1 19 19 0.35826 0.01191 0.05599 0.05599 402.75305 53.24229 235.56636 235.56636 143.71230 18.99817 84.05594 84.05594 134.34396 17.75972 78.57648 78.57648 1 2 3 4 0.856412 0.020444 0.581424 0.581424 -0.340855 0.036590 -0.205733 -0.205733 -0.515558 -0.057033 -0.375691 -0.375691 1 2 3 4 0.489643 -0.042630 0.395624 0.395624 0.000000 0.000000 -0.142622 0.142622 0.000000 0.000000 -0.034799 0.034799 -0.3361 0.9418 -0.0 -0.0 0.0 1.0 0.9418 0.3361 0.0 -0.5156 -0.5156 1.0312 -69.188 -69.183 138.371 -24.688 -24.686 49.374 -23.079 -23.077 46.156 1 C 13 -0.0 -0.0 1.0 0.7701 0.6379 0.0 -0.6379 0.7701 0.0 -0.057 -0.0149 0.0719 -30.43 -7.934 38.365 -10.858 -2.831 13.689 -10.15 -2.647 12.797 2 H 1 0.2963 -0.434 0.8508 -0.2672 0.8176 0.5101 0.917 0.3785 -0.1263 -0.4076 -0.3568 0.7644 -204.711 -179.17 383.882 -73.046 -63.932 136.979 -68.284 -59.765 128.049 3 F 19 PT23.900S 2022-05-10T12:59:54.000 -24.83924 -24.83923 -10.40368 -1.32446 -1.26728 -0.72813 -0.59327 -0.58843 -0.55056 -0.47818 -0.45065 -0.44034 -0.25162 0.03371 0.04883 0.05316 0.06686 0.18768 0.19876 0.22675 0.23256 0.25823 0.25899 0.27357 0.29739 0.33680 0.33945 0.40927 0.61788 0.73392 0.74277 0.90966 1.08963 1.25315 1.29909 1.52101 1.52997 1.55477 1.57003 1.59021 1.62621 1.68238 1.77387 1.80631 1.84028 1.86841 1.91042 1.92955 2.01006 2.05345 2.07389 2.34152 2.35825 2.48133 2.74871 2.84411 3.08081 3.11676 3.36466 4.43367 5.15644 5.17506 -24.83566 -24.83566 -10.38714 -1.31479 -1.25947 -0.70379 -0.58555 -0.57679 -0.51456 -0.45742 -0.44726 -0.43028 -0.05449 0.03976 0.05431 0.05976 0.08957 0.20450 0.21914 0.22904 0.25346 0.26348 0.26478 0.27713 0.30392 0.34110 0.34378 0.41211 0.65802 0.75551 0.77407 0.92449 1.11615 1.27322 1.33022 1.53257 1.53271 1.56590 1.57544 1.59732 1.62823 1.70342 1.78559 1.80967 1.84365 1.89120 1.91323 1.93805 2.01075 2.06154 2.10187 2.37601 2.39149 2.50581 2.76739 2.86428 3.09088 3.12792 3.38283 4.47140 5.16173 5.18170 2-A'. 2-A'. -3.75943103e-01 6.66529693e-01 -4.44089210e-16 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9556 1.6941 -0.0000 1.9451 -15.4227 -14.6382 -18.1220 -1.2246 0.0000 0.0000 0.6382 1.4228 -2.0610 -1.2246 0.0000 0.0000 -1.1472 -1.7400 -0.0000 -1.9390 -0.7486 0.0000 -0.2374 -0.6053 -0.0000 -0.0000 -15.1811 -29.3432 -85.8570 0.3791 0.0000 -1.2303 0.0000 0.0000 0.0000 -7.1468 -16.6872 -18.7867 0.0000 0.0000 0.4115 (A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|Beta|Orbitals: (A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A') (A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|Beta|Orbitals: (A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A') (A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A') (A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A') (A')|(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 2-A' -238.0968212 0.752271 0. 0.750004 2.97E-9 5.332E-5 -0.734478,1.1918378,-0.4573598,-1.039805,-0.7025569,0.1252673 CS [SG(C1H1),X(F2)] 0.3599013 -0.6388727 -0.2188786 -0.000026069 -0.000005686 0.000045854 0.000051640 -0.000056305 -0.000051821 0.000069918 0.000060234 0.000053629 -0.000095488 0.000001757 -0.000047661 50.0075064 AuxInfo=1/0/N:1,3,4/E:(2,3)/CRV:1.3/rA:4C3HFF/rB:s1;s1;s1;/rC:;;;; Gaussian 16 GINC-GM-HPC2-COMP001 JC1351B@STAFF.GRE-AD.GRE.AC.UK Title Card Required ES64L-G16RevB.01 4 CS[SG(CH),X(F2)] UPBE1PBE 6-31+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UPBE1PBE/6-31+G(d,p) Freq 0 0 0 0 50.0075064 AuxInfo=1/0/N:1,3,4/E:(2,3)/CRV:1.3/rA:4C3HFF/rB:s1;s1;s1;/rC:;;;; Title Card Required Redundant internal coordinates found in file. (old form). 1 2 3 4 12 1 19 19 12.0000000 1.0078250 18.9984032 18.9984032 0 1 1 1 3.6000000 1.0000000 6.7500000 6.7500000 (Enter /opt/software/greenwich/gaussian/g16/g16/l101.exe) Structure from the checkpoint file: "cf2h.chk" Berny optimization. R1 R2 R3 1 1 1 2 3 4 1.0905 1.3356 1.3356 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 2 2 3 1 1 1 3 4 4 114.5155 114.5155 110.307 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 2 1 4 3 -130.9226 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. 0.07180 0.15381 0.27580 0.34981 0.35941 0.48985 Angle between quadratic step and forces= 35.89 degrees. 1 2 0.00041502 0.00000008 0.00000009 0.00000000 R1 R2 R3 A1 A2 A3 D1 2.06079 2.52391 2.52391 1.99867 1.99867 1.92522 -2.28503 0.00008 -0.00007 -0.00007 0.00007 0.00008 -0.00015 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00020 -0.00014 -0.00014 0.00044 0.00044 -0.00047 -0.00057 0.00020 -0.00014 -0.00014 0.00044 0.00044 -0.00047 -0.00057 2.06099 2.52377 2.52377 1.99911 1.99911 1.92475 -2.28560 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000150 0.000084 0.000542 0.000415 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.027782e-08 Optimization completed. -- Stationary point found. R1 R2 R3 1 1 1 2 3 4 1.0905 1.3356 1.3356 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 2 2 3 1 1 1 3 4 4 114.5155 114.5155 110.307 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001 1 6-31+G(d,p) (6D, 7F) 0.10000e-02 0.10000e-05 F 37 25 A' A" 37 25 A' A" 62 103 62 13 12 69.9128689395 4 4 3 1.78e+00 60 F IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0004019179 PCM SMD-Coulomb. Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 0.000000 1.090525 0.000000 1.335594 2.044938 0.000000 1.335594 2.044938 2.192205 0.000000 CHF2(2) CS 2 CS 2 CS 2 0 0 0 0 50.0075064 AuxInfo=1/0/N:1,3,4/E:(2,3)/CRV:1.3/rA:4C3HFF/rB:s1;s1;s1;/rC:;;;; 65.4147044 10.9737071 9.5401389 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= 62 RedAO= T EigKep= 3.53D-03 NBF= 37 25 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 37 25 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= 62 62 62 62 62 MxSgAt= 4 MxSgA2= 4. 1 Alpha Occupied (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') Beta Occupied (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') Virtual (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') open 1 1 1 -238.096821218857 -238.096821219 1 0.7523 2.363874108098e+02 -7.049500793855e+02 1.605494675014e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1610612736 LenX= 1608684950 LenY= 1608680665 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. 0.7523 Using compressed storage, NAtomX= 4. Will process 5 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Using symmetry in CPHF. 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. 1228 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=3900174. 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= 1953 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. MDV= 1610612736 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 1.03D-14 8.33D-09 XBig12= 1.56D+01 1.61D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 1.03D-14 8.33D-09 XBig12= 3.78D+00 3.68D-01. 12 vectors produced by pass 2 Test12= 1.03D-14 8.33D-09 XBig12= 4.51D-02 5.56D-02. 12 vectors produced by pass 3 Test12= 1.03D-14 8.33D-09 XBig12= 3.05D-04 3.82D-03. 12 vectors produced by pass 4 Test12= 1.03D-14 8.33D-09 XBig12= 2.10D-06 4.18D-04. 12 vectors produced by pass 5 Test12= 1.03D-14 8.33D-09 XBig12= 1.75D-08 3.16D-05. 11 vectors produced by pass 6 Test12= 1.03D-14 8.33D-09 XBig12= 5.03D-11 1.73D-06. 3 vectors produced by pass 7 Test12= 1.03D-14 8.33D-09 XBig12= 1.70D-13 1.02D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 86 with 12 vectors. FullF1: Do perturbations 1 to 12. Isotropic polarizability for W= 0.000000 17.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 14.531 -1.170 17.379 0.000 -0.000 19.183 13.664 -1.080 16.838 -0.000 -0.000 20.152 1 2 3 4 C H F F 13 1 19 19 0.35826 0.01191 0.05599 0.05599 402.75308 53.24224 235.56636 235.56636 143.71232 18.99816 84.05593 84.05593 134.34397 17.75970 78.57648 78.57648 1 2 3 4 0.856412 0.020444 0.581424 0.581424 -0.340855 0.036590 -0.205733 -0.205733 -0.515558 -0.057033 -0.375691 -0.375691 1 2 3 4 0.489643 -0.042630 0.395624 0.395624 -0.000000 -0.000000 -0.142622 0.142622 0.000000 0.000000 -0.034799 0.034799 -0.3361 0.9418 -0.0 -0.0 0.0 1.0 0.9418 0.3361 -0.0 -0.5156 -0.5156 1.0312 -69.188 -69.183 138.371 -24.688 -24.686 49.374 -23.079 -23.077 46.156 1 C 13 0.0 -0.0 1.0 0.7701 0.6379 0.0 -0.6379 0.7701 0.0 -0.057 -0.0149 0.0719 -30.43 -7.934 38.365 -10.858 -2.831 13.689 -10.15 -2.647 12.797 2 H 1 0.2963 -0.434 0.8508 -0.2672 0.8176 0.5101 0.917 0.3785 -0.1263 -0.4076 -0.3568 0.7644 -204.711 -179.17 383.882 -73.046 -63.932 136.979 -68.284 -59.765 128.049 3 F 19 (Enter /opt/software/greenwich/gaussian/g16/g16/l716.exe) PT19.700S 2022-05-10T13:00:16.000 -24.83924 -24.83923 -10.40368 -1.32446 -1.26728 -0.72813 -0.59327 -0.58843 -0.55056 -0.47818 -0.45065 -0.44034 -0.25162 0.03371 0.04883 0.05316 0.06686 0.18768 0.19876 0.22675 0.23256 0.25823 0.25899 0.27357 0.29739 0.33680 0.33945 0.40927 0.61788 0.73392 0.74277 0.90966 1.08963 1.25315 1.29909 1.52101 1.52997 1.55477 1.57003 1.59021 1.62621 1.68238 1.77387 1.80631 1.84028 1.86841 1.91042 1.92955 2.01006 2.05345 2.07389 2.34152 2.35825 2.48133 2.74871 2.84411 3.08081 3.11676 3.36466 4.43367 5.15644 5.17506 -24.83566 -24.83566 -10.38714 -1.31479 -1.25947 -0.70379 -0.58555 -0.57679 -0.51456 -0.45742 -0.44726 -0.43028 -0.05449 0.03976 0.05431 0.05976 0.08957 0.20450 0.21914 0.22904 0.25346 0.26348 0.26478 0.27713 0.30392 0.34110 0.34378 0.41211 0.65802 0.75551 0.77407 0.92449 1.11615 1.27322 1.33022 1.53257 1.53271 1.56590 1.57544 1.59732 1.62823 1.70342 1.78559 1.80967 1.84365 1.89120 1.91323 1.93805 2.01075 2.06154 2.10187 2.37601 2.39149 2.50581 2.76739 2.86428 3.09088 3.12792 3.38283 4.47140 5.16173 5.18170 2-A'. -3.75943079e-01 6.66529695e-01 1.31064177e-16 1.45312037e+01 -1.17018672e+00 1.73789621e+01 8.43985037e-14 -1.99720403e-13 1.91830368e+01 -41.9012 -11.8449 -0.0023 -0.0017 -0.0010 20.7386 541.4989 995.6073 1152.4309 1 2 3 4 5 6 A'|A'|A"|A'|A"|A' 541.4988 995.6064 1152.4306 1160.4326 1334.4360 3194.9168 15.1197 1.4188 4.8473 9.2538 1.2522 1.0892 2.6121 0.8286 3.7929 7.3419 1.3137 6.5506 8.1332 13.1713 410.4447 152.2971 50.2753 8.1679 -0.00 -0.45 -0.00 0.16 -0.33 0.00 -0.00 0.15 0.55 -0.00 0.15 -0.55 -0.17 -0.05 -0.00 0.67 0.72 -0.00 0.04 -0.00 -0.01 0.04 -0.00 0.01 0.00 -0.00 0.45 0.00 -0.00 0.84 -0.02 0.13 -0.16 0.02 -0.13 -0.16 -0.02 0.64 0.00 -0.15 0.60 0.00 0.01 -0.22 0.24 0.01 -0.22 -0.24 -0.00 0.00 -0.14 0.00 0.00 0.99 -0.02 0.01 0.02 0.02 -0.01 0.02 0.05 -0.07 0.00 -0.67 0.73 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 6 1 9 9 298.150 1.00000 1 2 3 4 6 1 9 9 12.00000 1.00783 18.99840 18.99840 51.00463 27.58923 164.46049 189.17347 -0.0 -0.14847 0.98892 0.0 0.98892 0.14847 1.0 -0.0 -0.0 asymmetric 1 3.13941 0.52665 0.45785 65.41470 10.97371 9.54014 50119.5 779.10 1432.46 1658.09 1669.60 1919.96 4596.77 0.019089 0.022204 0.023149 -0.005952 -238.077732 -238.074617 -238.073673 -238.102773 13.933 8.104 61.247 0.000 0.000 1.377 0.889 2.981 37.711 0.889 2.981 21.378 12.156 2.143 0.780 1 0.897 1.158 0.562 0.546557e+03 2.737635 6.303639 0.329752e+12 11.518187 26.521607 0.181996e-08 -8.739939 -20.124453 1 0.292171e+00 -0.534364 -1.230418 0.109803e+01 0.040613 0.093515 1 0.107911e+01 0.033064 0.076133 0.200000e+01 0.301030 0.693147 0.143175e+08 7.155868 16.476996 0.104876e+05 4.020676 9.257949 Title Card Required ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9556 1.6941 0.0000 1.9451 -15.4227 -14.6382 -18.1220 -1.2246 0.0000 0.0000 0.6382 1.4228 -2.0610 -1.2246 0.0000 0.0000 -1.1472 -1.7400 -0.0000 -1.9390 -0.7486 -0.0000 -0.2374 -0.6053 0.0000 -0.0000 -15.1811 -29.3432 -85.8570 0.3791 0.0000 -1.2303 -0.0000 0.0000 -0.0000 -7.1468 -16.6872 -18.7867 -0.0000 -0.0000 0.4115 (A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|Beta|Orbitals: (A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A') (A')|(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 2-A' -238.0968212 0.752271 0. 0.750004 8.241E-10 5.333E-5 0.0190895 0.0222043 -0.734478,1.1918378,-0.4573597,-1.0398049,-0.7025569,0.1252672 CS [SG(C1H1),X(F2)] 0.3599013 -0.6388727 -0.2188786 1.6846671 0.1193114 0.4175125 0.1116062 0.7482556 0.5303249 0.4219609 0.5177422 0.9945503 0.0818131 -0.0278687 -0.0203709 0.0467791 0.039471 -0.0648351 -0.0634673 0.0570648 0.1301828 -1.3055191 0.011847 -0.207475 0.0523834 -0.2742126 -0.0638976 0.0652585 -0.0742861 -0.2597382 -0.4609611 -0.1032897 -0.1896666 -0.2107687 -0.5135139 -0.4015922 -0.4237521 -0.5005209 -0.8649949 18.4897681|-0.2306609|16.5737537|1.2652752|1.8830859|16.0296809 -0.000026070 -0.000005690 0.000045856 0.000051639 -0.000056304 -0.000051821 0.000069919 0.000060236 0.000053628 -0.000095489 0.000001758 -0.000047663 50.0075064 AuxInfo=1/0/N:1,3,4/E:(2,3)/CRV:1.3/rA:4C3HFF/rB:s1;s1;s1;/rC:;;;;