Gaussian 16 GINC-NODE15 CERPA Def2-TZVP EM64L-G16RevB.01 6-May-2021 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 3 3 C*V[C*(XeFFTl)] C*V[C*(XeFFTl)] RMP2-FC Gen FOpt # opt freq MP2/gen pseudo=read 373.6731064 1 1 AuxInfo=1/1/N:1,3;2;4/rA:4nFFXeTl/rB:;s1;s2;/rC:0,0,.6928;0,0,-1.0458;0,0,2.8331;0,0,-3.1978; g16 /LUSTRE/software/intel/g16/l1.exe "/scratch/cerpa/F2XeTl-6-8435846.kukulcan/Gau-31277.inp" -scrdir="/scratch/cerpa/F2XeTl-6-8435846.kukulcan/" NprocShared=8 Mem=28GB # opt freq MP2/gen pseudo=read 1/18=20,19=15,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=7,11=9,16=1,17=8,25=1,30=1,71=1/1,2,3 4//1 5/5=2,38=5/2 8/6=4,10=1/1 9/15=2,16=-3/6 10/5=1/2 6/7=2,8=2,9=2,10=2/1 7/12=2/1,2,3,16 1/18=20,19=15/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=7,6=1,11=9,16=1,17=8,25=1,30=1,71=1,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 8/6=4,10=1/1 9/15=2,16=-3/6 10/5=1/2 7/12=2/1,2,3,16 1/18=20,19=15/3(-8) 2/9=110/2 6/7=2,8=2,9=2,10=2/1 99/9=10/99 Def2-TZVP Add virtual bond connecting atoms F2 and F1 Dist= 3.29D+00. Berny optimization. R1 R2 R3 1 1 2 2 3 4 1.7386 2.1403 2.152 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 2 1 2 1 1 2 1 2 3 4 3 4 -1 -1 -2 -2 -1 -1 -2 -2 180.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0 180.0 180.0 Berny optimization. local minimum Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00230 0.00230 0.00230 0.04708 0.12157 0.18463 -3.69498905e-07 R1 R2 R3 A1 A2 A3 A4 3.22111 4.06412 4.40540 3.14159 3.14159 3.14159 3.14159 -0.00020 0.00010 0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00062 -0.00048 0.00065 0.00000 0.00000 0.00000 0.00000 -0.00063 0.00142 0.00045 -0.00000 0.00000 0.00000 0.00000 -0.00124 0.00094 0.00110 0.00000 0.00000 0.00000 0.00000 3.21986 4.06506 4.40651 3.14159 3.14159 3.14159 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000196 0.000084 0.000662 0.000397 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.847499e-07 Optimization completed. -- Stationary point found. R1 R2 R3 1 1 2 2 3 4 1.7045 2.1506 2.3312 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 2 1 2 1 2 1 3 4 3 -1 -1 -2 -1 -1 -2 180.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.0 180.0 1 (5D, 7F) 1 9 No pseudopotential on this center. 2 9 No pseudopotential on this center. 3 54 26 F and up 2 2 2 2 20.8815570 20.7834430 5.2533890 5.3611880 -23.08929500 -30.07447500 -0.28822700 -0.38692400 0.00000000 0.00000000 0.00000000 0.00000000 S - F 2 2 2 2 2 2 2 40.0051840 17.8122140 9.3041500 20.8815570 20.7834430 5.2533890 5.3611880 49.99796200 281.01330300 61.53825500 23.08929500 30.07447500 0.28822700 0.38692400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - F 2 2 2 2 2 2 2 2 15.7017720 15.2586080 9.2921840 8.5590030 20.8815570 20.7834430 5.2533890 5.3611880 67.43914200 134.87471100 14.66330000 29.35473000 23.08929500 30.07447500 0.28822700 0.38692400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - F 2 2 2 2 2 2 2 2 2 2 15.1856000 14.2845000 7.1218890 6.9919630 0.6239460 0.6472840 20.8815570 20.7834430 5.2533890 5.3611880 35.43690800 53.19577200 9.04623200 13.22368100 0.08485300 0.04415500 23.08929500 30.07447500 0.28822700 0.38692400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4 81 21 F and up 2 2 2 2 5.6263990 5.5489520 2.8749460 2.8214510 15.82548800 21.10402100 2.91512700 3.89690300 0.00000000 0.00000000 0.00000000 0.00000000 S - F 2 2 2 2 2 2 12.1678050 8.2949090 5.6263990 5.5489520 2.8749460 2.8214510 281.28466300 62.43425100 -15.82548800 -21.10402100 -2.91512700 -3.89690300 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - F 2 2 2 2 2 2 2 2 7.1514920 5.1728650 9.8910720 9.0033910 5.6263990 5.5489520 2.8749460 2.8214510 4.63340800 9.34175600 72.29925300 144.55803700 -15.82548800 -21.10402100 -2.91512700 -3.89690300 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - F 2 2 2 2 2 2 2 2 7.1302180 6.9269060 5.4175700 5.1386810 5.6263990 5.5489520 2.8749460 2.8214510 35.94303900 53.90959300 10.38193900 15.58382200 -15.82548800 -21.10402100 -2.91512700 -3.89690300 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4 4 4 1.00e+00 60 F 0 0 0 0 373.6731064 AuxInfo=1/1/N:1,3;2;4/rA:4nFFXeTl/rB:;s1;s2;/rC:0,0,.6928;0,0,-1.0458;0,0,2.833;0,0,-3.1977; 0.000000 1.738570 0.000000 2.140264 3.878834 0.000000 3.890534 2.151964 6.030798 0.000000 F2TlXe(1+) C*V 4 C2V 4 C1 1 0 0 0 0 373.6731064 AuxInfo=1/1/N:1,3;2;4/rA:4nFFXeTl/rB:;s1;s2;/rC:0,0,-1.4066;0,0,.332;0,0,-3.5468;0,0,2.484; 0.0000000 0.1705872 0.1705872 -26.60253 -26.41078 -8.63628 -6.37569 -6.36658 -6.36658 -5.81399 -3.64086 -3.64086 -3.63716 -2.90700 -2.90321 -2.90321 -2.89327 -2.89327 -1.80479 -1.64990 -1.22607 -1.02053 -1.01642 -1.01642 -1.01414 -1.01414 -0.91163 -0.91163 -0.84908 -0.75240 -0.75240 -0.66128 -0.65849 -0.65849 -0.54164 -0.23719 -0.10706 -0.10706 -0.05248 0.03223 0.03223 0.06837 0.12727 0.12727 0.13543 0.14289 0.14289 0.15445 0.15445 0.15924 0.16902 0.16902 0.18407 0.18407 0.19225 0.24513 0.39022 0.57564 0.58599 0.58599 0.59893 0.59893 0.69417 0.69417 0.71955 0.71955 0.72434 0.72434 0.72793 0.85571 0.85571 0.85723 0.88163 0.88163 0.88806 0.88806 0.92691 0.92691 0.93877 0.93877 0.93910 0.97686 1.00960 1.00960 1.08506 1.18937 1.31219 1.34944 1.34944 1.47206 1.47206 1.50868 1.50868 1.56673 1.70926 2.00638 2.00638 2.04143 2.04143 2.13278 2.13278 2.14937 2.23648 2.23648 2.28138 2.28138 2.28212 2.28212 2.37296 2.51390 2.51390 2.83874 3.03382 3.40787 3.40787 3.40815 3.40815 3.41690 3.41690 3.44787 3.44787 3.47694 3.64025 3.64025 3.75800 3.91121 4.15374 4.34013 4.75205 7.09486 7.09486 7.13002 7.13002 7.16672 7.17248 7.17248 7.26861 7.26861 7.28866 7.28866 7.31038 7.31038 7.51308 8.59980 8.59980 8.60128 8.60128 8.75906 8.75906 8.85268 8.95109 8.95109 9.58772 34.42019 34.42019 34.55730 35.18311 36.06394 36.06394 36.34121 44.92559 58.00948 58.39589 109.04694 129.39949 1-SG. 0.0000 0.0000 -2.0424 2.0424 -55.3093 -55.3093 -0.6402 0.0000 0.0000 0.0000 -18.2230 -18.2230 36.4460 0.0000 0.0000 0.0000 0.0000 0.0000 2.6100 0.0000 0.0000 38.2975 0.0000 0.0000 38.2975 0.0000 -55.6984 -55.6984 -2121.4831 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -18.5661 -468.7326 -468.7326 0.0000 0.0000 0.0000 0 0 0 0 373.6731064 AuxInfo=1/1/N:1,3;2;4/rA:4nFFXeTl/rB:;s1;s2;/rC:0,0,.718;0,0,-.9865;0,0,2.8686;0,0,-3.3178; 0.000000 1.704536 0.000000 2.150639 3.855175 0.000000 4.035774 2.331239 6.186414 0.000000 F2TlXe(1+) C*V 4 C2V 4 C1 1 0 0 0 0 373.6731064 AuxInfo=1/1/N:1,3;2;4/rA:4nFFXeTl/rB:;s1;s2;/rC:0,0,-1.4778;0,0,.2267;0,0,-3.6284;0,0,2.558; 0.0000000 0.1620338 0.1620338 = 3.34D-02 ExpMax= 3.55D+04 ExpMxC= 1.21D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. : IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (SG)|(SG)|(SG)|(SG)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(SG)|(SG)|(SG)|(SG)|(PI)|(PI)|(SG)|(DLTA)|(DLTA)|(PI)|(PI)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG) (SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(DLTA)|(DLTA)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(DLTA)|(DLTA)|(SG)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(PI)|(PI)|(SG)|(DLTA)|(DLTA)|(PHI)|(PHI)|(PI)|(PI)|(SG)|(DLTA)|(DLTA)|(PHI)|(PHI)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(SG)|(PI)|(PI)|(SG)|(SG)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(DLTA)|(DLTA)|(SG)|(PI)|(PI)|(PHI)|(PHI)|(DLTA)|(DLTA)|(SG)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(PHI)|(PHI)|(DLTA)|(DLTA)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(SG)|(SG)|(SG)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(SG)|(PHI)|(PHI)|(PHI)|(PHI)|(DLTA)|(DLTA)|(PI)|(PI)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(DLTA)|(DLTA)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(SG)|(SG)|(SG)|(SG)|(SG) 0.5354682379e-01 0.2625118870e+00 0.5354682379e-01 -0.2485912672e+00 -0.1029468974e+01 -0.2485912672e+00 0.1170301472e+01 -0.1526651509e+01 -0.69985271973276e+03 IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=109592267. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=7.13D-03 Max=2.63D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.54D-03 Max=6.18D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.27D-03 Max=3.38D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.87D-04 Max=1.14D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.71D-04 Max=5.22D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=6.85D-05 Max=1.12D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.36D-05 Max=4.30D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=8.71D-06 Max=1.35D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.97D-06 Max=7.94D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=9.19D-07 Max=1.63D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.01D-07 Max=3.76D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.93D-08 Max=6.27D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=9.66D-09 Max=1.76D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=2.87D-09 Max=4.34D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=5.10D-10 Max=9.84D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=9.13D-11 Max=1.35D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=2.43D-11 Max=3.36D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 16 iterations. End of Minotr F.D. properties file 721 does not exist. 1 2 3 4 9 9 54 81 -0.000000000 -0.000000000 -0.004310586 -0.000000000 -0.000000000 0.025916610 -0.000000000 -0.000000000 0.000039181 -0.000000000 -0.000000000 -0.021645206 0.025916610 0.009826700 0.5347956097e-01 0.2629570896e+00 0.5347956097e-01 -0.2483374306e+00 -0.1029806936e+01 -0.2483374306e+00 0.1170434198e+01 -0.1526481797e+01 -0.69985516985731e+03 IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=109592267. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=6.94D-03 Max=2.68D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.52D-03 Max=6.09D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.26D-03 Max=3.52D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.75D-04 Max=9.52D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.78D-04 Max=5.47D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=7.22D-05 Max=1.12D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.37D-05 Max=4.05D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=8.66D-06 Max=1.37D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.93D-06 Max=8.38D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=8.94D-07 Max=1.61D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.93D-07 Max=3.67D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.95D-08 Max=6.67D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.08D-08 Max=1.94D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=3.06D-09 Max=4.66D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=5.52D-10 Max=1.06D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.01D-10 Max=1.42D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=2.57D-11 Max=3.49D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 16 iterations. End of Minotr F.D. properties file 721 does not exist. 0.5332651743e-01 0.2629687502e+00 0.5332651743e-01 -0.2479839238e+00 -0.1029786672e+01 -0.2479839238e+00 0.1170308415e+01 -0.1525754520e+01 -0.69985598674103e+03 IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=109592267. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=6.63D-03 Max=2.69D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.44D-03 Max=5.56D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.22D-03 Max=3.66D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.56D-04 Max=8.58D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.83D-04 Max=5.21D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=7.34D-05 Max=1.21D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.22D-05 Max=4.64D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=8.00D-06 Max=1.48D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.66D-06 Max=8.72D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=8.20D-07 Max=1.45D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.74D-07 Max=3.26D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.88D-08 Max=6.86D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.23D-08 Max=2.01D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=3.21D-09 Max=4.85D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=5.84D-10 Max=1.24D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.14D-10 Max=1.64D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=2.66D-11 Max=3.47D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 16 iterations. End of Minotr F.D. properties file 721 does not exist. 10 -698.330104501 0.5334995578e-01 0.2633849753e+00 0.5334995578e-01 -0.2479697114e+00 -0.1029958713e+01 -0.2479697114e+00 0.1170506252e+01 -0.1525898135e+01 -0.69985600263688e+03 IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=109592267. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=6.68D-03 Max=2.72D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.46D-03 Max=5.61D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.24D-03 Max=3.67D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.60D-04 Max=8.67D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.85D-04 Max=5.35D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=7.39D-05 Max=1.20D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.26D-05 Max=4.74D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=8.14D-06 Max=1.48D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.71D-06 Max=8.68D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=8.32D-07 Max=1.48D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.77D-07 Max=3.31D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.90D-08 Max=6.87D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.22D-08 Max=2.01D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=3.22D-09 Max=4.86D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=5.87D-10 Max=1.24D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.15D-10 Max=1.66D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=2.69D-11 Max=3.57D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 16 iterations. End of Minotr F.D. properties file 721 does not exist. PT760.700S Thu May 6 00:34:14 2021 1-SG. Mulliken charges: 1 1 2 3 4 F F Xe Tl 0.021241 -0.488091 0.598478 0.868372 1.00000 -26.59873 -26.41557 -8.61370 -6.35241 -6.34445 -6.34445 -5.83074 -3.65707 -3.65707 -3.65410 -2.88366 -2.88029 -2.88029 -2.87164 -2.87164 -1.80260 -1.63870 -1.20795 -1.03197 -1.03197 -1.03171 -1.02918 -1.02918 -0.90763 -0.90763 -0.84330 -0.75050 -0.75050 -0.64561 -0.64084 -0.64084 -0.55875 -0.21941 -0.11811 -0.11811 -0.06627 0.02578 0.02578 0.05228 0.11894 0.11894 0.13427 0.14215 0.14215 0.15542 0.15542 0.15621 0.18398 0.18398 0.18722 0.19722 0.19722 0.25850 0.40008 0.56128 0.58378 0.58378 0.59276 0.59276 0.66937 0.66937 0.70666 0.70666 0.71180 0.71180 0.71813 0.84106 0.85533 0.85533 0.86922 0.86922 0.87688 0.87688 0.89764 0.94211 0.94684 0.94684 0.95762 0.95762 1.01071 1.01071 1.06631 1.20519 1.33691 1.36624 1.36624 1.49076 1.49076 1.52557 1.52557 1.58650 1.69132 1.96529 1.96529 2.04390 2.04390 2.13141 2.14647 2.14647 2.22186 2.22186 2.25264 2.25264 2.26615 2.26615 2.35100 2.49189 2.49189 2.83528 2.97371 3.40342 3.40342 3.41439 3.42994 3.42994 3.43756 3.43756 3.46648 3.46648 3.63742 3.63742 3.76221 3.91555 4.14498 4.39621 4.77162 7.08553 7.08553 7.13419 7.13419 7.15729 7.17810 7.17810 7.27046 7.27046 7.29268 7.29268 7.31792 7.31792 7.52772 8.58473 8.58473 8.60477 8.60477 8.75722 8.75722 8.84654 8.95272 8.95272 9.62691 34.44240 34.44240 34.57924 35.12276 36.04654 36.04654 36.19141 44.94713 58.00151 58.36798 109.06956 129.35854 1-SG. Mulliken charges: 1 1 2 3 4 F F Xe Tl 0.042656 -0.474619 0.521697 0.910266 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.2445 0.2445 -55.3529 -55.3529 0.8538 0.0000 0.0000 0.0000 -18.7356 -18.7356 37.4711 0.0000 0.0000 0.0000 0.0000 0.0000 36.3375 0.0000 0.0000 41.1979 0.0000 0.0000 41.1979 0.0000 -55.6873 -55.6873 -2243.2906 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -18.5624 -492.2187 -492.2187 0.0000 0.0000 0.0000 (SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(DLTA)|(DLTA)|(SG)|(PI)|(PI)|(PI)|(PI)|(SG)|(DLTA)|(DLTA)|(PI)|(PI)|(SG)|(SG)|(SG)|(SG)|(PI)|(PI)|(PI)|(PI)|(PI)|(PI)|(PHI)|(PHI)|(DLTA)|(DLTA)|(SG)|(PI)|(PI)|(SG)|(DLTA)|(DLTA)|(PI)|(PI)|(DLTA)|(DLTA)|(PHI)|(PHI)|(SG)|(SG)|(PI)|(PI)|(SG)|(SG)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(DLTA)|(DLTA)|(SG)|(PHI)|(PHI)|(PI)|(PI)|(DLTA)|(DLTA)|(SG)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(PHI)|(PHI)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(SG)|(SG)|(SG)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(SG)|(PHI)|(PHI)|(DLTA)|(DLTA)|(PHI)|(PHI)|(PI)|(PI)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(DLTA)|(DLTA)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(SG)|(SG)|(SG)|(SG)|(SG) (SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(DLTA)|(DLTA)|(SG)|(PI)|(PI)|(PI)|(PI)|(SG)|(DLTA)|(DLTA)|(SG)|(PI)|(PI)|(SG)|(SG)|(SG)|(PI)|(PI)|(PI)|(PI)|(PI)|(PI)|(PHI)|(PHI)|(DLTA)|(DLTA)|(SG)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(PI)|(PI)|(SG)|(SG)|(DLTA)|(DLTA)|(PHI)|(PHI)|(PI)|(PI)|(SG)|(SG)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(SG)|(DLTA)|(DLTA)|(PHI)|(PHI)|(DLTA)|(DLTA)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(DLTA)|(DLTA)|(PHI)|(PHI)|(PI)|(PI)|(PI)|(PI)|(SG)|(SG)|(SG)|(SG)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(SG)|(PHI)|(PHI)|(DLTA)|(DLTA)|(PHI)|(PHI)|(PI)|(PI)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(DLTA)|(DLTA)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(SG)|(SG)|(SG)|(SG)|(SG) (SG)|(SG)|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(SG)|(SG)|(SG)|(SG)|(DLTA)|(DLTA)|(PI)|(PI)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG) (SG)|(SG)|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(SG)|(SG)|(SG)|(DLTA)|(DLTA)|(SG)|(PI)|(PI)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG) 0 1-SG -698.3301045 -699.8560026 3.107E-9 1.119E-4 C*V [C*(Xe1F1F1Tl1)] 0. 0. -0.8088512 -0.000000000 -0.000000000 -0.000300187 -0.000000000 -0.000000000 0.000220528 -0.000000000 -0.000000000 0.000104198 -0.000000000 -0.000000000 -0.000024539 373.6731064 AuxInfo=1/1/N:1,3;2;4/rA:4nFFXeTl/rB:;s1;s2;/rC:0,0,.718;0,0,-.9865;0,0,2.8686;0,0,-3.3178; Gaussian 16 GINC-NODE15 CERPA Def2-TZVP EM64L-G16RevB.01 3 C*V[C*(XeFFTl)] RMP2-FC Gen Freq #NGeom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(FC)/ChkBas Freq 0 0 0 0 373.6731064 AuxInfo=1/1/N:1,3;2;4/rA:4nFFXeTl/rB:;s1;s2;/rC:0,0,.718;0,0,-.9865;0,0,2.8686;0,0,-3.3178; Def2-TZVP Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 1 Berny optimization. R1 R2 R3 1 1 2 2 3 4 1.7045 2.1506 2.3312 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 2 1 2 1 1 2 1 2 3 4 3 4 -1 -1 -2 -2 -1 -1 -2 -2 180.0 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.0 180.0 180.0 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. 0.00837 0.00837 0.03916 0.07529 0.07529 0.08854 0.16045 Angle between quadratic step and forces= 26.00 degrees. 1 2 0.00052347 0.00000002 0.00000001 0.00000001 R1 R2 R3 A1 A2 A3 A4 3.22111 4.06412 4.40540 3.14159 3.14159 3.14159 3.14159 -0.00020 0.00010 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00161 0.00153 0.00117 -0.00000 0.00000 0.00000 -0.00000 -0.00161 0.00153 0.00117 -0.00000 0.00000 -0.00000 0.00000 3.21949 4.06565 4.40657 3.14159 3.14159 3.14159 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000196 0.000084 0.000895 0.000523 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.517736e-07 Optimization completed. -- Stationary point found. R1 R2 R3 1 1 2 2 3 4 1.7045 2.1506 2.3312 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 2 1 2 1 2 1 3 4 3 -1 -1 -2 -1 -1 -2 180.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.0 180.0 1 0.000000 1.704536 0.000000 2.150639 3.855175 0.000000 4.035774 2.331239 6.186414 0.000000 F2TlXe(1+) C*V 4 C2V 4 C1 1 0 0 0 0 373.6731064 AuxInfo=1/1/N:1,3;2;4/rA:4nFFXeTl/rB:;s1;s2;/rC:0,0,-1.4778;0,0,.2267;0,0,-3.6284;0,0,2.558; 0.0000000 0.1620338 0.1620338 (SG)|(SG)|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(SG)|(SG)|(SG)|(DLTA)|(DLTA)|(SG)|(PI)|(PI)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG) (SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(DLTA)|(DLTA)|(SG)|(PI)|(PI)|(PI)|(PI)|(SG)|(DLTA)|(DLTA)|(SG)|(PI)|(PI)|(SG)|(SG)|(SG)|(PI)|(PI)|(PI)|(PI)|(PI)|(PI)|(PHI)|(PHI)|(DLTA)|(DLTA)|(SG)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(PI)|(PI)|(SG)|(SG)|(DLTA)|(DLTA)|(PHI)|(PHI)|(PI)|(PI)|(SG)|(SG)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(SG)|(DLTA)|(DLTA)|(PHI)|(PHI)|(DLTA)|(DLTA)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(DLTA)|(DLTA)|(PHI)|(PHI)|(PI)|(PI)|(PI)|(PI)|(SG)|(SG)|(SG)|(SG)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(SG)|(PHI)|(PHI)|(DLTA)|(DLTA)|(PHI)|(PHI)|(PI)|(PI)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(DLTA)|(DLTA)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(SG)|(SG)|(SG)|(SG)|(SG) 1 -698.330104501 0.5334995531e-01 0.2633849715e+00 0.5334995531e-01 -0.2479697107e+00 -0.1029958709e+01 -0.2479697107e+00 0.1170506250e+01 -0.1525898130e+01 -0.69985600263185e+03 IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=109592267. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 15. 12 vectors produced by pass 0 Test12= 2.77D-14 6.67D-09 XBig12= 9.02D+01 8.51D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.77D-14 6.67D-09 XBig12= 8.76D+00 7.99D-01. 12 vectors produced by pass 2 Test12= 2.77D-14 6.67D-09 XBig12= 8.64D-01 2.91D-01. 12 vectors produced by pass 3 Test12= 2.77D-14 6.67D-09 XBig12= 2.30D-02 2.95D-02. 12 vectors produced by pass 4 Test12= 2.77D-14 6.67D-09 XBig12= 5.31D-04 6.37D-03. 12 vectors produced by pass 5 Test12= 2.77D-14 6.67D-09 XBig12= 2.18D-05 9.79D-04. 12 vectors produced by pass 6 Test12= 2.77D-14 6.67D-09 XBig12= 5.47D-07 1.63D-04. 8 vectors produced by pass 7 Test12= 2.77D-14 6.67D-09 XBig12= 5.89D-09 2.02D-05. 5 vectors produced by pass 8 Test12= 2.77D-14 6.67D-09 XBig12= 6.44D-11 1.65D-06. 3 vectors produced by pass 9 Test12= 2.77D-14 6.67D-09 XBig12= 5.24D-13 1.52D-07. 1 vectors produced by pass 10 Test12= 2.77D-14 6.67D-09 XBig12= 3.30D-15 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 101 with 12 vectors. End of Minotr F.D. properties file 721 does not exist. 0.5334995531e-01 0.2633849715e+00 0.5334995531e-01 -0.2479697107e+00 -0.1029958709e+01 -0.2479697107e+00 0.1655345814e+01 -0.1525898130e+01 -0.69985600263185e+03 IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=6.68D-03 Max=2.72D-01 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=2.46D-03 Max=5.61D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.24D-03 Max=3.67D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.60D-04 Max=8.67D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.85D-04 Max=5.35D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=7.39D-05 Max=1.20D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.26D-05 Max=4.74D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=8.14D-06 Max=1.48D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.71D-06 Max=8.68D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=8.32D-07 Max=1.48D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.77D-07 Max=3.31D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.90D-08 Max=6.87D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.22D-08 Max=2.01D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=3.22D-09 Max=4.86D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=5.87D-10 Max=1.24D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.15D-10 Max=1.66D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=2.69D-11 Max=3.57D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 16 iterations. End of Minotr F.D. properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 PT3663.400S Thu May 6 00:42:24 2021 -26.59873 -26.41557 -8.61370 -6.35241 -6.34445 -6.34445 -5.83074 -3.65707 -3.65707 -3.65410 -2.88366 -2.88029 -2.88029 -2.87164 -2.87164 -1.80260 -1.63870 -1.20795 -1.03197 -1.03197 -1.03171 -1.02918 -1.02918 -0.90763 -0.90763 -0.84330 -0.75050 -0.75050 -0.64561 -0.64084 -0.64084 -0.55875 -0.21941 -0.11811 -0.11811 -0.06627 0.02578 0.02578 0.05228 0.11894 0.11894 0.13427 0.14215 0.14215 0.15542 0.15542 0.15621 0.18398 0.18398 0.18722 0.19722 0.19722 0.25850 0.40008 0.56128 0.58378 0.58378 0.59276 0.59276 0.66937 0.66937 0.70666 0.70666 0.71180 0.71180 0.71813 0.84106 0.85533 0.85533 0.86922 0.86922 0.87688 0.87688 0.89764 0.94211 0.94684 0.94684 0.95762 0.95762 1.01071 1.01071 1.06631 1.20519 1.33691 1.36624 1.36624 1.49076 1.49076 1.52557 1.52557 1.58650 1.69132 1.96529 1.96529 2.04390 2.04390 2.13141 2.14647 2.14647 2.22186 2.22186 2.25264 2.25264 2.26615 2.26615 2.35100 2.49189 2.49189 2.83528 2.97371 3.40342 3.40342 3.41439 3.42994 3.42994 3.43756 3.43756 3.46648 3.46648 3.63742 3.63742 3.76221 3.91555 4.14498 4.39621 4.77162 7.08553 7.08553 7.13419 7.13419 7.15729 7.17810 7.17810 7.27046 7.27046 7.29268 7.29268 7.31792 7.31792 7.52772 8.58473 8.58473 8.60477 8.60477 8.75722 8.75722 8.84654 8.95272 8.95272 9.62691 34.44240 34.44240 34.57924 35.12276 36.04654 36.04654 36.19141 44.94713 58.00151 58.36798 109.06956 129.35854 1-SG. Mulliken charges: 1 1 2 3 4 F F Xe Tl 0.042656 -0.474619 0.521697 0.910266 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 F F Xe Tl 0.042656 -0.474619 0.521697 0.910266 1.00000 39.875 0.000 39.875 0.000 0.000 220.454 49.357 -0.000 49.357 -0.000 -0.000 145.419 -0.0007 -0.0006 -0.0006 0.4724 0.4724 36.7031 36.7031 90.6822 204.9949 1 2 3 4 5 6 7 PI|PI|SG|PI|PI|SG|SG 36.7030 36.7030 90.6822 204.9949 204.9949 338.4473 647.0044 20.7492 20.7492 124.2961 19.3274 19.3274 21.5092 19.0387 0.0165 0.0165 0.6022 0.4785 0.4785 1.4516 4.6957 6.6186 6.6186 15.6425 0.2424 0.2424 0.4608 723.8056 0.00 0.47 0.00 0.00 0.88 0.00 -0.00 -0.09 0.00 -0.00 -0.07 -0.00 0.47 -0.00 -0.00 0.88 -0.00 -0.00 -0.09 0.00 -0.00 -0.07 0.00 0.00 0.00 -0.00 0.39 0.00 -0.00 0.29 -0.00 0.00 0.70 -0.00 0.00 -0.52 -0.00 0.86 -0.00 0.00 -0.50 -0.00 0.00 -0.05 0.00 -0.00 0.00 -0.00 0.86 0.00 -0.00 -0.50 -0.00 -0.00 -0.05 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.64 -0.00 -0.00 0.76 -0.00 0.00 -0.14 -0.00 0.00 -0.04 -0.00 -0.00 0.76 0.00 0.00 -0.66 0.00 0.00 -0.02 0.00 0.00 0.00 9 9 54 81 298.150 1.00000 1 2 3 4 9 9 54 81 18.99840 18.99840 131.90420 204.97450 374.87551 0.0 -0.0 1.0 0.0 1.0 0.0 1.0 0.0 0.0 1 0.00778 9328.1 52.81 52.81 130.47 294.94 294.94 486.95 930.90 0.003553 0.010008 0.010952 -0.030333 -699.852450 -699.845995 -699.845050 -699.886336 6.280 17.086 86.893 0.000 0.000 0.000 0.889 2.981 43.657 0.592 1.987 22.961 4.799 12.118 20.275 1 0.594 1.982 5.430 2 0.594 1.982 5.430 3 0.602 1.956 3.645 4 0.640 1.833 2.088 5 0.640 1.833 2.088 6 0.719 1.599 1.219 0.895991e+14 13.952304 32.126366 0.385930e+16 15.586509 35.889263 0.819149e+01 0.913363 2.103095 1 0.563861e+01 0.751172 1.729638 2 0.563861e+01 0.751172 1.729638 3 0.226704e+01 0.355460 0.818476 4 0.970805e+00 -0.012868 -0.029629 5 0.970805e+00 -0.012868 -0.029629 6 0.549175e+00 -0.260289 -0.599339 0.352832e+03 2.547568 5.865992 1 0.616074e+01 0.789633 1.818197 2 0.616074e+01 0.789633 1.818197 3 0.282153e+01 0.450484 1.037278 4 0.159200e+01 0.201943 0.464991 5 0.159200e+01 0.201943 0.464991 6 0.124269e+01 0.094364 0.217281 0.100000e+01 0.000000 0.000000 0.285289e+09 8.455284 19.469012 0.383404e+05 4.583656 10.554259 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.2445 0.2445 -55.3529 -55.3529 0.8538 0.0000 0.0000 0.0000 -18.7356 -18.7356 37.4711 0.0000 0.0000 0.0000 0.0000 0.0000 36.3375 0.0000 0.0000 41.1979 0.0000 0.0000 41.1979 0.0000 -55.6873 -55.6873 -2243.2906 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -18.5624 -492.2187 -492.2187 0.0000 0.0000 0.0000 (SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(DLTA)|(DLTA)|(SG)|(PI)|(PI)|(PI)|(PI)|(SG)|(DLTA)|(DLTA)|(SG)|(PI)|(PI)|(SG)|(SG)|(SG)|(PI)|(PI)|(PI)|(PI)|(PI)|(PI)|(PHI)|(PHI)|(DLTA)|(DLTA)|(SG)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(PI)|(PI)|(SG)|(SG)|(DLTA)|(DLTA)|(PHI)|(PHI)|(PI)|(PI)|(SG)|(SG)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(SG)|(DLTA)|(DLTA)|(PHI)|(PHI)|(DLTA)|(DLTA)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(DLTA)|(DLTA)|(PHI)|(PHI)|(PI)|(PI)|(PI)|(PI)|(SG)|(SG)|(SG)|(SG)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(SG)|(PHI)|(PHI)|(DLTA)|(DLTA)|(PHI)|(PHI)|(PI)|(PI)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(DLTA)|(DLTA)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(SG)|(SG)|(SG)|(SG)|(SG) (SG)|(SG)|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(SG)|(SG)|(SG)|(DLTA)|(DLTA)|(SG)|(PI)|(PI)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG) 0 1-SG -698.3301045 -699.8560026 7.748E-10 1.119E-4 0.0035529 0.010008 C*V [C*(Xe1F1F1Tl1)] 0. 0. -0.8088512 -0.1728865 0. 0. 0. -0.1728865 0. 0. 0. 2.8556897 -0.2157928 0. 0. 0. -0.2157928 0. 0. 0. -2.4030937 0.5383961 0. 0. 0. 0.5383961 0. 0. 0. -1.2724238 0.8502833 0. 0. 0. 0.8502833 0. 0. 0. 1.8198278 39.875324|0.|39.875324|0.|0.|220.4538243 -0.000000000 -0.000000000 -0.000300176 -0.000000000 -0.000000000 0.000220522 -0.000000000 -0.000000000 0.000104193 -0.000000000 -0.000000000 -0.000024539 373.6731064 AuxInfo=1/1/N:1,3;2;4/rA:4nFFXeTl/rB:;s1;s2;/rC:0,0,.718;0,0,-.9865;0,0,2.8686;0,0,-3.3178;