Gaussian 16 GINC-NODE15 CERPA Def2-TZVP EM64L-G16RevB.01 27-Apr-2021 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 4 4 C*V[C*(FXeFXeTl)] C*V[C*(FXeFXeTl)] RMP2-FC Gen FOpt # opt freq MP2/gen pseudo=read 504.96610639999994 1 1 AuxInfo=1/0/N:3,5,4;1;2/E:(1,2);;/rA:5nTlXeFXeF/rB:s1;;s3;s4;/rC:0,0,-3.7074;0,0,-.3747;0,0,2.7559;0,0,4.7701;0,0,6.7271;/R:/0/N:3,5,4;1,2/E:(1,2); g16 /LUSTRE/software/intel/g16/l1.exe "/scratch/cerpa/F2Xe2Tl-4-8432362.kukulcan/Gau-10897.inp" -scrdir="/scratch/cerpa/F2Xe2Tl-4-8432362.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 F3 and Xe2 Dist= 5.92D+00. Berny optimization. R1 R2 R3 R4 1 2 3 4 2 3 4 5 3.3327 3.1306 2.0142 1.957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 1 2 3 1 2 3 2 3 4 2 3 4 3 4 5 3 4 5 -1 -1 -1 -2 -2 -2 -1 -1 -1 -2 -2 -2 180.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0 180.0 180.0 180.0 180.0 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 0.00230 0.00230 0.00622 0.03123 0.17480 0.26121 -4.90194431e-08 R1 R2 R3 R4 A1 A2 A3 A4 A5 A6 6.27540 5.84596 3.81007 3.70797 3.14159 3.14159 3.14159 3.14159 3.14159 3.14159 0.00002 -0.00000 -0.00000 -0.00010 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00037 0.00055 -0.00001 -0.00060 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00036 -0.00011 0.00002 0.00007 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00073 0.00045 0.00000 -0.00053 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 6.27613 5.84641 3.81008 3.70744 3.14159 3.14159 3.14159 3.14159 3.14159 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000033 0.000747 0.000306 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.072152e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 1 2 3 4 2 3 4 5 3.3208 3.0936 2.0162 1.9622 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 A1 A2 A3 A4 A5 1 2 3 1 2 2 3 4 2 3 3 4 5 3 4 -1 -1 -1 -2 -2 -1 -1 -1 -2 -2 180.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.0 180.0 180.0 180.0 1 (5D, 7F) 1 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 2 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 3 9 No pseudopotential on this center. 4 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 5 9 No pseudopotential on this center. 5 5 5 1.00e+00 60 F 0 0 0 0 0 504.96610639999994 AuxInfo=1/0/N:3,5,4;1;2/E:(1,2);;/rA:5nTlXeFXeF/rB:s1;;s3;s4;/rC:0,0,-3.7074;0,0,-.3747;0,0,2.7559;0,0,4.7701;0,0,6.7271;/R:/0/N:3,5,4;1,2/E:(1,2); 0.000000 3.332730 0.000000 6.463345 3.130615 0.000000 8.477518 5.144788 2.014173 0.000000 10.434501 7.101771 3.971156 1.956983 0.000000 F2TlXe2(1+) C*V 4 C2V 4 C1 1 0 0 0 0 0 504.96610639999994 AuxInfo=1/0/N:3,5,4;1;2/E:(1,2);;/rA:5nTlXeFXeF/rB:s1;;s3;s4;/rC:0,0,3.8156;0,0,.4829;0,0,-2.6477;0,0,-4.6619;0,0,-6.6189;/R:/0/N:3,5,4;1,2/E:(1,2); 0.0000000 0.0738723 0.0738723 -26.35718 -26.34693 -8.61507 -8.55083 -6.36131 -6.34121 -6.34121 -6.28510 -6.28415 -6.28415 -5.87733 -3.70266 -3.70266 -3.70166 -2.89599 -2.88605 -2.88605 -2.86385 -2.86385 -2.81559 -2.81515 -2.81515 -2.81411 -2.81411 -1.63520 -1.62368 -1.17183 -1.16131 -1.07650 -1.07650 -1.07537 -1.07537 -1.07513 -0.80561 -0.74457 -0.74457 -0.71441 -0.71441 -0.68318 -0.63198 -0.60343 -0.60343 -0.58520 -0.58520 -0.58126 -0.15455 -0.15455 -0.12751 -0.04420 -0.00106 0.00299 0.00299 0.08128 0.08128 0.08444 0.08444 0.09214 0.15453 0.18003 0.18003 0.20060 0.20060 0.21332 0.21332 0.21723 0.21723 0.21727 0.26231 0.27569 0.27569 0.28356 0.29583 0.29583 0.31348 0.53814 0.55310 0.55310 0.56318 0.59098 0.66699 0.66699 0.66929 0.66929 0.68477 0.68477 0.71037 0.71037 0.71130 0.75227 0.75227 0.76619 0.83141 0.83141 0.85581 0.85581 0.87321 0.95742 0.95806 0.95806 0.97803 0.97803 0.98166 0.98166 1.00206 1.00206 1.00273 1.00273 1.02444 1.02444 1.08240 1.09054 1.13863 1.22042 1.38021 1.38021 1.43355 1.43355 1.50669 1.50669 1.51621 1.54156 1.54156 1.57469 1.57469 1.61533 1.62096 1.62096 1.67597 1.81692 2.17909 2.17909 2.18202 2.18202 2.19624 2.19624 2.20478 2.20478 2.21524 2.21524 2.30215 2.30215 2.32186 2.32518 2.32518 2.67214 2.69829 2.75262 3.43774 3.43774 3.45117 3.45117 3.46194 3.48977 3.48977 3.49042 3.49042 3.49238 3.49238 3.52538 3.52538 3.55847 3.59462 3.59462 3.66738 3.66738 3.78438 4.06023 4.08982 4.62998 4.99562 5.09741 7.30371 7.30371 7.31408 7.31408 7.31931 7.31931 7.33760 7.33760 7.33946 7.33946 7.34908 7.34908 7.36785 7.39469 8.80381 8.80381 8.80708 8.80708 8.87673 8.87673 8.91416 8.91416 9.16251 9.34511 34.44855 34.44855 34.51484 34.51484 34.55571 34.63424 35.01600 36.00127 36.00127 36.04911 45.11567 45.19825 58.30587 58.42187 109.09558 109.15957 129.28729 1-SG. 0.0000 0.0000 13.7479 13.7479 -80.8148 -80.8148 -23.9613 0.0000 0.0000 0.0000 -18.9512 -18.9512 37.9023 0.0000 0.0000 0.0000 0.0000 0.0000 544.3021 0.0000 0.0000 66.9288 0.0000 0.0000 66.9288 0.0000 -85.9890 -85.9890 -7164.9846 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -28.6630 -1114.4179 -1114.4179 0.0000 0.0000 0.0000 0 0 0 0 0 504.96610639999994 AuxInfo=1/0/N:3,5,4;1;2/E:(1,2);;/rA:5nTlXeFXeF/rB:s1;;s3;s4;/rC:0,0,-3.6775;0,0,-.3567;0,0,2.7368;0,0,4.753;0,0,6.7152;/R:/0/N:3,5,4;1,2/E:(1,2); 0.000000 3.320800 0.000000 6.414351 3.093551 0.000000 8.430555 5.109755 2.016204 0.000000 10.392728 7.071928 3.978377 1.962173 0.000000 F2TlXe2(1+) C*V 4 C2V 4 C1 1 0 0 0 0 0 504.96610639999994 AuxInfo=1/0/N:3,5,4;1;2/E:(1,2);;/rA:5nTlXeFXeF/rB:s1;;s3;s4;/rC:0,0,3.7963;0,0,.4755;0,0,-2.618;0,0,-4.6342;0,0,-6.5964;/R:/0/N:3,5,4;1,2/E:(1,2); 0.0000000 0.0746747 0.0746747 = 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)|(SG)|(SG)|(PI)|(PI)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(PI)|(PI)|(DLTA)|(DLTA)|(DLTA)|(DLTA)|(SG)|(SG)|(SG)|(SG)|(SG)|(SG)|(PI)|(PI)|(PI)|(PI)|(DLTA)|(DLTA)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(PI)|(PI)|(SG) (SG)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(PI)|(PI)|(DLTA)|(DLTA)|(DLTA)|(DLTA)|(SG)|(PI)|(PI)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(DLTA)|(DLTA)|(SG)|(SG)|(SG)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(PI)|(PI)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(PHI)|(PHI)|(DLTA)|(DLTA)|(PHI)|(PHI)|(PHI)|(PHI)|(DLTA)|(DLTA)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(DLTA)|(DLTA)|(SG)|(PI)|(PI)|(SG)|(SG)|(SG)|(PI)|(PI)|(PI)|(PI)|(DLTA)|(DLTA)|(DLTA)|(DLTA)|(SG)|(PI)|(PI)|(PI)|(PI)|(SG)|(SG)|(SG)|(DLTA)|(DLTA)|(DLTA)|(DLTA)|(PI)|(PI)|(PI)|(PI)|(DLTA)|(DLTA)|(PHI)|(PHI)|(PI)|(PI)|(SG)|(SG)|(SG)|(SG)|(SG)|(PI)|(PI)|(PI)|(PI)|(PHI)|(PHI)|(DLTA)|(DLTA)|(PHI)|(PHI)|(DLTA)|(DLTA)|(SG)|(PI)|(PI)|(PI)|(PI)|(SG)|(SG)|(SG)|(SG)|(SG)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(DLTA)|(DLTA)|(PHI)|(PHI)|(PHI)|(PHI)|(PI)|(PI)|(SG)|(SG)|(DLTA)|(DLTA)|(DLTA)|(DLTA)|(PI)|(PI)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(PI)|(PI)|(SG)|(SG)|(SG)|(PI)|(PI)|(SG)|(SG)|(SG)|(SG)|(SG)|(SG)|(SG)|(SG) 0.6655887026e-01 0.2953174102e+00 0.6655887026e-01 -0.3411763205e+00 -0.1334307499e+01 -0.3411763205e+00 0.1195171599e+01 -0.2016660140e+01 -0.10287235339530e+04 IDoAtm=11111 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=320320275. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.91D-03 Max=2.12D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.55D-04 Max=2.11D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.77D-04 Max=8.01D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.08D-04 Max=3.36D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.89D-05 Max=6.57D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=5.42D-06 Max=1.42D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.51D-06 Max=2.94D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=6.96D-07 Max=3.82D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.41D-07 Max=6.69D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.00D-07 Max=3.39D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=3.11D-08 Max=6.04D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.23D-08 Max=4.67D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.03D-09 Max=5.74D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.14D-09 Max=3.92D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.37D-10 Max=5.13D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 0 RMS=2.95D-11 Max=8.05D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 15 iterations. End of Minotr F.D. properties file 721 does not exist. 1 2 3 4 5 81 54 9 54 9 -0.000000000 -0.000000000 0.000216232 -0.000000000 -0.000000000 0.000184043 -0.000000000 -0.000000000 -0.000853770 -0.000000000 -0.000000000 -0.001594341 -0.000000000 -0.000000000 0.002047836 0.002047836 0.000709230 0.6660310770e-01 0.2956181592e+00 0.6660310770e-01 -0.3412252053e+00 -0.1334614928e+01 -0.3412252053e+00 0.1195334420e+01 -0.2017065339e+01 -0.10287235519927e+04 IDoAtm=11111 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=320320275. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.93D-03 Max=2.13D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.60D-04 Max=2.11D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.79D-04 Max=8.10D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.09D-04 Max=3.38D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.91D-05 Max=6.61D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=5.59D-06 Max=1.74D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.66D-06 Max=3.99D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=8.71D-07 Max=5.05D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.92D-07 Max=7.77D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.12D-07 Max=3.08D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=3.30D-08 Max=6.45D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.27D-08 Max=4.90D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.10D-09 Max=6.05D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.17D-09 Max=3.94D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.42D-10 Max=5.40D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 0 RMS=3.04D-11 Max=8.39D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 15 iterations. End of Minotr F.D. properties file 721 does not exist. 0.6661787500e-01 0.2956768485e+00 0.6661787500e-01 -0.3412526184e+00 -0.1334702007e+01 -0.3412526184e+00 0.1195371322e+01 -0.2017207244e+01 -0.10287235572139e+04 IDoAtm=11111 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=320320275. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.93D-03 Max=2.14D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.61D-04 Max=2.10D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.79D-04 Max=8.11D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.09D-04 Max=3.40D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.91D-05 Max=6.61D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=5.64D-06 Max=1.79D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.70D-06 Max=4.12D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=8.93D-07 Max=5.16D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.98D-07 Max=7.84D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.14D-07 Max=3.06D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=3.34D-08 Max=6.51D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.29D-08 Max=4.95D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.13D-09 Max=6.13D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.17D-09 Max=3.94D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.44D-10 Max=5.46D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 0 RMS=3.06D-11 Max=8.49D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 15 iterations. End of Minotr F.D. properties file 721 does not exist. 9 -1026.70623610 0.6662949586e-01 0.2956747595e+00 0.6662949586e-01 -0.3412866022e+00 -0.1334751733e+01 -0.3412866022e+00 0.1195380170e+01 -0.2017324937e+01 -0.10287235610370e+04 IDoAtm=11111 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=320320275. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.93D-03 Max=2.13D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.61D-04 Max=2.09D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.80D-04 Max=8.08D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.09D-04 Max=3.42D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.92D-05 Max=6.60D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=5.62D-06 Max=1.72D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.66D-06 Max=3.83D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=8.55D-07 Max=4.93D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.90D-07 Max=7.83D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.14D-07 Max=3.22D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=3.36D-08 Max=6.52D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.30D-08 Max=5.00D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.15D-09 Max=6.13D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.18D-09 Max=3.93D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.44D-10 Max=5.45D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 0 RMS=3.07D-11 Max=8.55D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 15 iterations. End of Minotr F.D. properties file 721 does not exist. PT1817.300S 2021-04-27T03:15:32.000 1-SG. Mulliken charges: 1 1 2 3 4 5 Tl Xe F Xe F 0.872854 0.116439 -0.567647 1.047768 -0.469414 1.00000 -26.35738 -26.34835 -8.61632 -8.55112 -6.36254 -6.34246 -6.34246 -6.28540 -6.28444 -6.28444 -5.87674 -3.70207 -3.70207 -3.70106 -2.89716 -2.88728 -2.88728 -2.86510 -2.86510 -2.81589 -2.81545 -2.81545 -2.81440 -2.81440 -1.63437 -1.62474 -1.17306 -1.16171 -1.07594 -1.07594 -1.07478 -1.07478 -1.07453 -0.80575 -0.74463 -0.74463 -0.71510 -0.71510 -0.68352 -0.63282 -0.60378 -0.60378 -0.58656 -0.58656 -0.58027 -0.15417 -0.15417 -0.12664 -0.04663 -0.00078 0.00315 0.00315 0.08175 0.08175 0.08464 0.08464 0.09242 0.15490 0.17924 0.17924 0.20066 0.20066 0.21240 0.21240 0.21614 0.21707 0.21707 0.26415 0.27605 0.27605 0.28374 0.29434 0.29434 0.31244 0.53839 0.55353 0.55353 0.56355 0.59167 0.66746 0.66746 0.66980 0.66980 0.68438 0.68438 0.71034 0.71034 0.71176 0.75280 0.75280 0.76578 0.83188 0.83188 0.85632 0.85632 0.87331 0.95709 0.95709 0.96450 0.97691 0.97691 0.98063 0.98063 1.00180 1.00180 1.00242 1.00242 1.02585 1.02585 1.08299 1.08916 1.14180 1.22237 1.37904 1.37904 1.43356 1.43356 1.50559 1.50559 1.52060 1.54135 1.54135 1.57367 1.57367 1.61571 1.62287 1.62287 1.67836 1.82352 2.17963 2.17963 2.18266 2.18266 2.19521 2.19521 2.20457 2.20457 2.21668 2.21668 2.30053 2.30053 2.32326 2.32326 2.32479 2.67370 2.69502 2.74947 3.43639 3.43639 3.44996 3.44996 3.46169 3.48951 3.48951 3.49013 3.49013 3.49167 3.49167 3.52512 3.52512 3.55911 3.59512 3.59512 3.66447 3.66447 3.79103 4.05967 4.08985 4.62097 4.99776 5.09999 7.30320 7.30320 7.31418 7.31418 7.31814 7.31814 7.33793 7.33793 7.33812 7.33812 7.34777 7.34777 7.36584 7.39414 8.80365 8.80365 8.80578 8.80578 8.87530 8.87530 8.91170 8.91170 9.15966 9.34122 34.44726 34.44726 34.51472 34.51472 34.55499 34.63657 35.01706 36.00191 36.00191 36.04981 45.11448 45.20355 58.30369 58.41912 109.09423 109.16017 129.28804 1-SG. Mulliken charges: 1 1 2 3 4 5 Tl Xe F Xe F 0.870442 0.118349 -0.567875 1.048801 -0.469716 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 13.6042 13.6042 -80.8136 -80.8136 -25.0022 0.0000 0.0000 0.0000 -18.6038 -18.6038 37.2076 0.0000 0.0000 0.0000 0.0000 0.0000 539.9008 0.0000 0.0000 66.5370 0.0000 0.0000 66.5370 0.0000 -85.9756 -85.9756 -7118.7494 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -28.6585 -1102.9366 -1102.9366 0.0000 0.0000 0.0000 (PI)|(PI)|(SG)|(SG)|(SG)|(PI)|(PI)|(PI)|(PI)|(DLTA)|(DLTA)|(SG)|(SG)|(PI)|(PI)|(PI)|(PI)|(DLTA)|(DLTA)|(DLTA)|(DLTA)|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(SG)|(PHI)|(PHI)|(DLTA)|(DLTA)|(PI)|(PI)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(DLTA)|(DLTA)|(PI)|(PI)|(SG)|(SG)|(DLTA)|(DLTA)|(PHI)|(PHI)|(PI)|(PI)|(DLTA)|(DLTA)|(PHI)|(PHI)|(PI)|(PI)|(SG)|(SG)|(SG)|(SG)|(PI)|(PI)|(PI)|(PI)|(DLTA)|(DLTA)|(SG)|(DLTA)|(DLTA)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(SG)|(PHI)|(PHI)|(DLTA)|(DLTA)|(DLTA)|(DLTA)|(DLTA)|(DLTA)|(PI)|(PI)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(SG)|(SG)|(DLTA)|(DLTA)|(PHI)|(PHI)|(SG)|(DLTA)|(DLTA)|(PHI)|(PHI)|(PI)|(PI)|(PI)|(PI)|(SG)|(PI)|(PI)|(PI)|(PI)|(SG)|(SG)|(SG)|(SG)|(SG)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(DLTA)|(DLTA)|(PHI)|(PHI)|(PHI)|(PHI)|(PI)|(PI)|(SG)|(SG)|(DLTA)|(DLTA)|(DLTA)|(DLTA)|(PI)|(PI)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(PI)|(PI)|(SG)|(SG)|(SG)|(PI)|(PI)|(SG)|(SG)|(SG)|(SG)|(SG)|(SG)|(SG)|(SG) (PI)|(PI)|(SG)|(SG)|(SG)|(PI)|(PI)|(PI)|(PI)|(DLTA)|(DLTA)|(SG)|(SG)|(PI)|(PI)|(PI)|(PI)|(DLTA)|(DLTA)|(SG)|(DLTA)|(DLTA)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(SG)|(PHI)|(PHI)|(DLTA)|(DLTA)|(PI)|(PI)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(DLTA)|(DLTA)|(PI)|(PI)|(SG)|(DLTA)|(DLTA)|(SG)|(PHI)|(PHI)|(PI)|(PI)|(DLTA)|(DLTA)|(PHI)|(PHI)|(PI)|(PI)|(SG)|(SG)|(SG)|(SG)|(PI)|(PI)|(PI)|(PI)|(DLTA)|(DLTA)|(SG)|(DLTA)|(DLTA)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(SG)|(PHI)|(PHI)|(DLTA)|(DLTA)|(DLTA)|(DLTA)|(DLTA)|(DLTA)|(PI)|(PI)|(PI)|(PI)|(PI)|(PI)|(SG)|(SG)|(SG)|(SG)|(DLTA)|(DLTA)|(PHI)|(PHI)|(SG)|(DLTA)|(DLTA)|(PHI)|(PHI)|(PI)|(PI)|(PI)|(PI)|(SG)|(PI)|(PI)|(PI)|(PI)|(SG)|(SG)|(SG)|(SG)|(SG)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(DLTA)|(DLTA)|(PHI)|(PHI)|(PHI)|(PHI)|(PI)|(PI)|(SG)|(SG)|(DLTA)|(DLTA)|(DLTA)|(DLTA)|(PI)|(PI)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(PI)|(PI)|(SG)|(SG)|(SG)|(PI)|(PI)|(SG)|(SG)|(SG)|(SG)|(SG)|(SG)|(SG)|(SG) (SG)|(SG)|(SG)|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(SG)|(SG)|(SG)|(SG)|(DLTA)|(DLTA)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(PI)|(PI)|(SG) (SG)|(SG)|(SG)|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(SG)|(SG)|(SG)|(SG)|(DLTA)|(DLTA)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(PI)|(PI)|(SG) 0 1-SG -1026.7062361 -1028.723561 3.98E-9 3.836E-5 C*V [C*(F1Xe1F1Xe1Tl1)] 0. 0. -5.434896 -0.000000000 -0.000000000 -0.000016124 -0.000000000 -0.000000000 0.000017288 -0.000000000 -0.000000000 -0.000000001 -0.000000000 -0.000000000 0.000103139 -0.000000000 -0.000000000 -0.000104302 504.96610639999994 AuxInfo=1/0/N:3,5,4;1;2/E:(1,2);;/rA:5nTlXeFXeF/rB:s1;;s3;s4;/rC:0,0,-3.6775;0,0,-.3567;0,0,2.7368;0,0,4.753;0,0,6.7152;/R:/0/N:3,5,4;1,2/E:(1,2); Gaussian 16 GINC-NODE15 CERPA Def2-TZVP EM64L-G16RevB.01 4 C*V[C*(FXeFXeTl)] RMP2-FC Gen Freq #NGeom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(FC)/ChkBas Freq 0 0 0 0 0 504.96610639999994 AuxInfo=1/0/N:3,5,4;1;2/E:(1,2);;/rA:5nTlXeFXeF/rB:s1;;s3;s4;/rC:0,0,-3.6775;0,0,-.3567;0,0,2.7368;0,0,4.753;0,0,6.7152;/R:/0/N:3,5,4;1,2/E:(1,2); Def2-TZVP Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 1 2 3 4 2 3 4 5 3.3208 3.0936 2.0162 1.9622 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 1 2 3 1 2 3 2 3 4 2 3 4 3 4 5 3 4 5 -1 -1 -1 -2 -2 -2 -1 -1 -1 -2 -2 -2 180.0 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.0 180.0 180.0 180.0 180.0 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. 0.00208 0.00208 0.00630 0.00642 0.00642 0.01370 0.16860 0.17759 0.17759 0.20274 Angle between quadratic step and forces= 56.84 degrees. 1 2 0.00030207 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 A1 A2 A3 A4 A5 A6 6.27540 5.84596 3.81007 3.70797 3.14159 3.14159 3.14159 3.14159 3.14159 3.14159 0.00002 -0.00000 -0.00000 -0.00010 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00113 -0.00010 0.00001 -0.00051 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00113 -0.00010 0.00001 -0.00051 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 6.27653 5.84586 3.81008 3.70746 3.14159 3.14159 3.14159 3.14159 3.14159 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000033 0.000741 0.000302 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.582325e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 1 2 3 4 2 3 4 5 3.3208 3.0936 2.0162 1.9622 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 A1 A2 A3 A4 A5 1 2 3 1 2 2 3 4 2 3 3 4 5 3 4 -1 -1 -1 -2 -2 -1 -1 -1 -2 -2 180.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.0 180.0 180.0 180.0 1 0.000000 3.320800 0.000000 6.414351 3.093551 0.000000 8.430555 5.109755 2.016204 0.000000 10.392728 7.071928 3.978377 1.962173 0.000000 F2TlXe2(1+) C*V 4 C2V 4 C1 1 0 0 0 0 0 504.96610639999994 AuxInfo=1/0/N:3,5,4;1;2/E:(1,2);;/rA:5nTlXeFXeF/rB:s1;;s3;s4;/rC:0,0,3.7963;0,0,.4755;0,0,-2.618;0,0,-4.6342;0,0,-6.5964;/R:/0/N:3,5,4;1,2/E:(1,2); 0.0000000 0.0746747 0.0746747 (SG)|(SG)|(SG)|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(SG)|(SG)|(SG)|(SG)|(DLTA)|(DLTA)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(PI)|(PI)|(SG) (PI)|(PI)|(SG)|(SG)|(SG)|(PI)|(PI)|(PI)|(PI)|(DLTA)|(DLTA)|(SG)|(SG)|(PI)|(PI)|(PI)|(PI)|(DLTA)|(DLTA)|(SG)|(DLTA)|(DLTA)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(SG)|(PHI)|(PHI)|(DLTA)|(DLTA)|(PI)|(PI)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(DLTA)|(DLTA)|(PI)|(PI)|(SG)|(DLTA)|(DLTA)|(SG)|(PHI)|(PHI)|(PI)|(PI)|(DLTA)|(DLTA)|(PHI)|(PHI)|(PI)|(PI)|(SG)|(SG)|(SG)|(SG)|(PI)|(PI)|(PI)|(PI)|(DLTA)|(DLTA)|(SG)|(DLTA)|(DLTA)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(SG)|(PHI)|(PHI)|(DLTA)|(DLTA)|(DLTA)|(DLTA)|(DLTA)|(DLTA)|(PI)|(PI)|(PI)|(PI)|(PI)|(PI)|(SG)|(SG)|(SG)|(SG)|(DLTA)|(DLTA)|(PHI)|(PHI)|(SG)|(DLTA)|(DLTA)|(PHI)|(PHI)|(PI)|(PI)|(PI)|(PI)|(SG)|(PI)|(PI)|(PI)|(PI)|(SG)|(SG)|(SG)|(SG)|(SG)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(DLTA)|(DLTA)|(PHI)|(PHI)|(PHI)|(PHI)|(PI)|(PI)|(SG)|(SG)|(DLTA)|(DLTA)|(DLTA)|(DLTA)|(PI)|(PI)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(PI)|(PI)|(SG)|(SG)|(SG)|(PI)|(PI)|(SG)|(SG)|(SG)|(SG)|(SG)|(SG)|(SG)|(SG) 1 -1026.70623610 0.6662949641e-01 0.2956747622e+00 0.6662949641e-01 -0.3412866030e+00 -0.1334751736e+01 -0.3412866030e+00 0.1195380172e+01 -0.2017324942e+01 -0.10287235610414e+04 IDoAtm=11111 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=320320275. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 18. 15 vectors produced by pass 0 Test12= 4.17D-14 5.56D-09 XBig12= 4.13D+01 3.92D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 4.17D-14 5.56D-09 XBig12= 3.18D+00 4.64D-01. 15 vectors produced by pass 2 Test12= 4.17D-14 5.56D-09 XBig12= 1.60D-01 1.71D-01. 15 vectors produced by pass 3 Test12= 4.17D-14 5.56D-09 XBig12= 4.89D-03 1.75D-02. 15 vectors produced by pass 4 Test12= 4.17D-14 5.56D-09 XBig12= 2.58D-04 3.04D-03. 15 vectors produced by pass 5 Test12= 4.17D-14 5.56D-09 XBig12= 3.24D-05 1.68D-03. 15 vectors produced by pass 6 Test12= 4.17D-14 5.56D-09 XBig12= 4.99D-07 1.53D-04. 10 vectors produced by pass 7 Test12= 4.17D-14 5.56D-09 XBig12= 3.47D-09 1.37D-05. 5 vectors produced by pass 8 Test12= 4.17D-14 5.56D-09 XBig12= 2.62D-11 1.01D-06. 3 vectors produced by pass 9 Test12= 4.17D-14 5.56D-09 XBig12= 1.60D-13 8.24D-08. 1 vectors produced by pass 10 Test12= 4.17D-14 5.56D-09 XBig12= 1.13D-15 7.17D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 124 with 15 vectors. End of Minotr F.D. properties file 721 does not exist. 0.6662949641e-01 0.2956747622e+00 0.6662949641e-01 -0.3412866030e+00 -0.1334751736e+01 -0.3412866030e+00 0.1690522851e+01 -0.2017324942e+01 -0.10287235610414e+04 IDoAtm=11111 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=3.93D-03 Max=2.13D-01 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=9.61D-04 Max=2.09D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.80D-04 Max=8.08D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.09D-04 Max=3.42D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.92D-05 Max=6.60D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=5.62D-06 Max=1.72D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.66D-06 Max=3.83D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=8.55D-07 Max=4.93D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.90D-07 Max=7.83D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.14D-07 Max=3.22D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=3.36D-08 Max=6.52D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.30D-08 Max=5.00D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.15D-09 Max=6.13D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.18D-09 Max=3.93D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.44D-10 Max=5.45D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 0 RMS=3.07D-11 Max=8.55D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 15 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 PT15556.400S 2021-04-27T03:50:06.000 -26.35738 -26.34835 -8.61632 -8.55112 -6.36254 -6.34246 -6.34246 -6.28540 -6.28444 -6.28444 -5.87674 -3.70207 -3.70207 -3.70106 -2.89716 -2.88728 -2.88728 -2.86510 -2.86510 -2.81589 -2.81545 -2.81545 -2.81440 -2.81440 -1.63437 -1.62474 -1.17306 -1.16171 -1.07594 -1.07594 -1.07478 -1.07478 -1.07453 -0.80575 -0.74463 -0.74463 -0.71510 -0.71510 -0.68352 -0.63282 -0.60378 -0.60378 -0.58656 -0.58656 -0.58027 -0.15417 -0.15417 -0.12664 -0.04663 -0.00078 0.00315 0.00315 0.08175 0.08175 0.08464 0.08464 0.09242 0.15490 0.17924 0.17924 0.20066 0.20066 0.21240 0.21240 0.21614 0.21707 0.21707 0.26415 0.27605 0.27605 0.28374 0.29434 0.29434 0.31244 0.53839 0.55353 0.55353 0.56355 0.59167 0.66746 0.66746 0.66980 0.66980 0.68438 0.68438 0.71034 0.71034 0.71176 0.75280 0.75280 0.76578 0.83188 0.83188 0.85632 0.85632 0.87331 0.95709 0.95709 0.96450 0.97691 0.97691 0.98063 0.98063 1.00180 1.00180 1.00242 1.00242 1.02585 1.02585 1.08299 1.08916 1.14180 1.22237 1.37904 1.37904 1.43356 1.43356 1.50559 1.50559 1.52060 1.54135 1.54135 1.57367 1.57367 1.61571 1.62287 1.62287 1.67836 1.82352 2.17963 2.17963 2.18266 2.18266 2.19521 2.19521 2.20457 2.20457 2.21668 2.21668 2.30053 2.30053 2.32326 2.32326 2.32479 2.67370 2.69502 2.74947 3.43639 3.43639 3.44996 3.44996 3.46169 3.48951 3.48951 3.49013 3.49013 3.49167 3.49167 3.52512 3.52512 3.55911 3.59512 3.59512 3.66447 3.66447 3.79103 4.05967 4.08985 4.62097 4.99776 5.09999 7.30320 7.30320 7.31418 7.31418 7.31814 7.31814 7.33793 7.33793 7.33812 7.33812 7.34777 7.34777 7.36584 7.39414 8.80365 8.80365 8.80578 8.80578 8.87530 8.87530 8.91170 8.91170 9.15966 9.34122 34.44726 34.44726 34.51472 34.51472 34.55499 34.63657 35.01706 36.00191 36.00191 36.04981 45.11448 45.20355 58.30369 58.41912 109.09423 109.16017 129.28804 1-SG. Mulliken charges: 1 1 2 3 4 5 Tl Xe F Xe F 0.870442 0.118349 -0.567875 1.048801 -0.469716 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 Tl Xe F Xe F 0.870442 0.118349 -0.567875 1.048801 -0.469716 1.00000 56.314 0.000 56.314 0.000 0.000 136.225 68.191 -0.000 68.191 -0.000 -0.000 103.891 0.0004 0.0006 0.0007 0.5436 0.5436 6.6512 6.6512 27.7944 27.7944 1 2 3 4 5 6 7 8 9 10 PI|PI|PI|PI|SG|SG|PI|PI|SG|SG 6.6498 6.6498 27.7942 27.7942 33.1528 77.9716 216.0536 216.0536 508.9079 571.9193 101.3496 101.3496 20.0896 20.0896 78.5357 133.4237 23.4129 23.4129 19.5922 22.6356 0.0026 0.0026 0.0091 0.0091 0.0509 0.4779 0.6439 0.6439 2.9896 4.3623 0.3156 0.3156 0.0536 0.0536 5.7080 5.2114 16.2821 16.2821 97.5564 269.2355 -0.30 0.00 0.00 0.73 -0.00 -0.00 0.15 -0.00 -0.00 -0.21 0.00 -0.00 -0.55 0.00 -0.00 -0.00 -0.30 0.00 0.00 0.73 -0.00 0.00 0.15 -0.00 -0.00 -0.21 -0.00 -0.00 -0.55 -0.00 -0.00 -0.00 0.00 -0.08 -0.00 -0.00 0.75 0.00 -0.00 0.06 0.00 -0.00 -0.65 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.08 0.00 -0.00 0.75 -0.00 -0.00 0.06 -0.00 0.00 -0.65 -0.00 -0.00 -0.00 -0.38 -0.00 -0.00 -0.09 0.00 0.00 0.53 0.00 0.00 0.53 -0.00 -0.00 0.54 -0.00 -0.00 -0.38 -0.00 -0.00 0.86 0.00 0.00 -0.18 0.00 -0.00 -0.21 -0.00 0.00 -0.22 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.70 0.00 0.00 -0.20 -0.00 0.00 0.68 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.70 -0.00 0.00 -0.20 -0.00 -0.00 0.68 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.92 0.00 -0.00 -0.07 -0.00 0.00 -0.40 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.31 0.00 -0.00 -0.18 -0.00 0.00 0.93 81 54 9 54 9 298.150 1.00000 1 2 3 4 5 81 54 9 54 9 204.97450 131.90420 18.99840 131.90420 18.99840 506.77971 0.0 -0.0 1.0 0.0 1.0 0.0 1.0 0.0 0.0 1 0.00358 10126.1 9.57 9.57 39.99 39.99 47.70 112.18 310.85 310.85 732.20 822.86 0.003857 0.012954 0.013898 -0.039960 -1028.719704 -1028.710607 -1028.709663 -1028.763521 8.129 22.813 113.354 0.000 0.000 0.000 0.889 2.981 44.556 0.592 1.987 24.500 6.648 17.845 44.298 1 0.593 1.987 8.822 2 0.593 1.987 8.822 3 0.593 1.984 5.981 4 0.593 1.984 5.981 5 0.594 1.983 5.631 6 0.599 1.964 3.941 7 0.645 1.817 1.992 8 0.645 1.817 1.992 9 0.864 1.230 0.636 10 0.928 1.092 0.501 0.240034e+19 18.380272 42.322141 0.142654e+21 20.154283 46.406952 0.643430e+05 4.808501 11.071983 1 0.311614e+02 1.493617 3.439179 2 0.311614e+02 1.493617 3.439179 3 0.745008e+01 0.872161 2.008225 4 0.745008e+01 0.872161 2.008225 5 0.624393e+01 0.795458 1.831610 6 0.264208e+01 0.421946 0.971566 7 0.917032e+00 -0.037615 -0.086613 8 0.917032e+00 -0.037615 -0.086613 9 0.320390e+00 -0.494321 -1.138216 10 0.268592e+00 -0.570906 -1.314560 0.382395e+07 6.582512 15.156794 1 0.316654e+02 1.500585 3.455224 2 0.316654e+02 1.500585 3.455224 3 0.796684e+01 0.901286 2.075288 4 0.796684e+01 0.901286 2.075288 5 0.676392e+01 0.830198 1.911602 6 0.318897e+01 0.503651 1.159699 7 0.154448e+01 0.188784 0.434690 8 0.154448e+01 0.188784 0.434690 9 0.109384e+01 0.038955 0.089697 10 0.106758e+01 0.028399 0.065390 0.100000e+01 0.000000 0.000000 0.448418e+09 8.651683 19.921236 0.831933e+05 4.920088 11.328922 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 13.6042 13.6042 -80.8136 -80.8136 -25.0022 0.0000 0.0000 0.0000 -18.6038 -18.6038 37.2076 0.0000 0.0000 0.0000 0.0000 0.0000 539.9008 0.0000 0.0000 66.5370 0.0000 0.0000 66.5370 0.0000 -85.9756 -85.9756 -7118.7490 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -28.6585 -1102.9366 -1102.9366 0.0000 0.0000 0.0000 (PI)|(PI)|(SG)|(SG)|(SG)|(PI)|(PI)|(PI)|(PI)|(DLTA)|(DLTA)|(SG)|(SG)|(PI)|(PI)|(PI)|(PI)|(DLTA)|(DLTA)|(SG)|(DLTA)|(DLTA)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(SG)|(PHI)|(PHI)|(DLTA)|(DLTA)|(PI)|(PI)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(DLTA)|(DLTA)|(PI)|(PI)|(SG)|(DLTA)|(DLTA)|(SG)|(PHI)|(PHI)|(PI)|(PI)|(DLTA)|(DLTA)|(PHI)|(PHI)|(PI)|(PI)|(SG)|(SG)|(SG)|(SG)|(PI)|(PI)|(PI)|(PI)|(DLTA)|(DLTA)|(SG)|(DLTA)|(DLTA)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(SG)|(PHI)|(PHI)|(DLTA)|(DLTA)|(DLTA)|(DLTA)|(DLTA)|(DLTA)|(PI)|(PI)|(PI)|(PI)|(PI)|(PI)|(SG)|(SG)|(SG)|(SG)|(DLTA)|(DLTA)|(PHI)|(PHI)|(SG)|(DLTA)|(DLTA)|(PHI)|(PHI)|(PI)|(PI)|(PI)|(PI)|(SG)|(PI)|(PI)|(PI)|(PI)|(SG)|(SG)|(SG)|(SG)|(SG)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(DLTA)|(DLTA)|(PHI)|(PHI)|(PHI)|(PHI)|(PI)|(PI)|(SG)|(SG)|(DLTA)|(DLTA)|(DLTA)|(DLTA)|(PI)|(PI)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(PI)|(PI)|(SG)|(SG)|(SG)|(PI)|(PI)|(SG)|(SG)|(SG)|(SG)|(SG)|(SG)|(SG)|(SG) (SG)|(SG)|(SG)|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(SG)|(SG)|(SG)|(SG)|(DLTA)|(DLTA)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(PI)|(PI)|(SG) 0 1-SG -1026.7062361 -1028.723561 7.643E-10 3.836E-5 0.0038568 0.0129541 C*V [C*(F1Xe1F1Xe1Tl1)] 0. 0. -5.434896 0.8257145 0. 0. 0. 0.8257145 0. 0. 0. 1.5232175 0.129372 0. 0. 0. 0.129372 0. 0. 0. -0.2952402 -0.368996 0. 0. 0. -0.368996 0. 0. 0. -1.9129722 0.7359737 0. 0. 0. 0.7359737 0. 0. 0. 3.1331958 -0.3220642 0. 0. 0. -0.3220642 0. 0. 0. -1.4482009 56.3138726|0.|56.3138726|0.|0.|136.2245306 -0.000000000 -0.000000000 -0.000016122 -0.000000000 -0.000000000 0.000017287 -0.000000000 -0.000000000 -0.000000006 -0.000000000 -0.000000000 0.000103140 -0.000000000 -0.000000000 -0.000104300 504.96610639999994 AuxInfo=1/0/N:3,5,4;1;2/E:(1,2);;/rA:5nTlXeFXeF/rB:s1;;s3;s4;/rC:0,0,-3.6775;0,0,-.3567;0,0,2.7368;0,0,4.753;0,0,6.7152;/R:/0/N:3,5,4;1,2/E:(1,2);