Gaussian 16 GINC-NODE15 CERPA Def2-TZVP EM64L-G16RevB.01 27-Apr-2021 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 5 5 CS[SG(F2TlXe)] CS[SG(F2TlXe)] RMP2-FC Gen FOpt # opt freq MP2/gen pseudo=read 373.6731064 1 1 AuxInfo=1/0/N:1,2;4;3/E:(1,2);;/rA:4nFFXeTl/rB:s1;;s3;/rC:.2731,2.421,0;1.4124,3.1689,0;-2.1952,-.0787,0;1.2564,-.4674,0;/R:/0/N:1,2;4,3/E:(1,2); g16 /LUSTRE/software/intel/g16/l1.exe "/scratch/cerpa/F2XeTl-3-8432354.kukulcan/Gau-4342.inp" -scrdir="/scratch/cerpa/F2XeTl-3-8432354.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 Tl4 and F1 Dist= 5.77D+00. Add virtual bond connecting atoms F1 and Xe3 Dist= 6.64D+00. Add virtual bond connecting atoms Tl4 and Xe3 Dist= 6.56D+00. Berny optimization. R1 R2 R3 R4 1 1 1 3 2 3 4 4 1.3628 3.513 3.0513 3.4735 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 2 1 4 104.482 estimate|D2E/DX2 A2 A3 2 2 1 1 3 3 4 4 -1 -2 167.92 estimate D2E/DX2|estimate D2E/DX2 180.0 D1 2 1 3 4 0.0 estimate|D2E/DX2 Berny optimization. local minimum Step number 18 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00030 0.00209 0.00230 0.00727 0.00936 0.42824 -2.82370991e-10 R1 R2 R3 R4 A1 A2 A3 D1 2.65422 7.14121 5.82689 6.50333 1.51277 2.54541 3.14159 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00039 0.00033 0.00001 -0.00003 -0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00005 -0.00003 -0.00002 0.00000 0.00000 0.00003 -0.00039 0.00032 0.00006 -0.00006 -0.00002 0.00000 0.00000 2.65425 7.14082 5.82721 6.50339 1.51271 2.54538 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000004 0.000265 0.000163 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.879820e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 1 1 1 3 2 3 4 4 1.4046 3.779 3.0835 3.4414 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 2 1 4 86.6754 -DE/DX|=|0.0 A2 A3 2 2 1 1 3 3 4 4 -1 -2 145.841 -DE/DX = 0.0|-DE/DX = 0.0 180.0 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=1/0/N:1,2;4;3/E:(1,2);;/rA:4nFFXeTl/rB:s1;;s3;/rC:.2731,2.421,0;1.4124,3.1689,0;-2.1952,-.0787,0;1.2564,-.4675,0;/R:/0/N:1,2;4,3/E:(1,2); 0.000000 1.362827 0.000000 3.513016 4.854051 0.000000 3.051288 3.639708 3.473481 0.000000 F2TlXe(1+) CS 2 CS 2 C1 1 0 0 0 0 373.6731064 AuxInfo=1/0/N:1,2;4;3/E:(1,2);;/rA:4nFFXeTl/rB:s1;;s3;/rC:2.2974,-.6382,0;3.4224,.131,0;-.9533,-1.9702,0;0,1.3699,0;/R:/0/N:1,2;4,3/E:(1,2); 1.4532972 0.5061174 0.3753871 -26.58260 -26.58207 -8.55953 -6.29385 -6.29288 -6.29286 -5.88528 -3.71050 -3.71043 -3.70988 -2.82430 -2.82389 -2.82387 -2.82279 -2.82279 -1.94925 -1.64117 -1.16975 -1.08454 -1.08418 -1.08371 -1.08353 -1.08343 -0.98142 -0.97884 -0.92806 -0.81569 -0.81349 -0.68255 -0.61171 -0.61161 -0.60334 -0.16076 -0.15108 -0.13770 -0.03410 -0.00613 -0.00129 0.00573 0.07181 0.07967 0.08244 0.08318 0.11295 0.14070 0.17851 0.17884 0.19701 0.20527 0.20690 0.25820 0.26080 0.26340 0.50783 0.51333 0.52196 0.53578 0.54673 0.55011 0.56621 0.60473 0.60623 0.62697 0.66279 0.66603 0.67032 0.67747 0.71038 0.76195 0.81077 0.83467 0.84416 0.85187 0.87638 0.89343 0.91395 0.99275 0.99398 0.99460 0.99814 1.00183 1.01262 1.04314 1.06883 1.41619 1.42302 1.46786 1.53339 1.54572 1.57706 1.63253 1.66370 1.72096 1.73331 1.92063 1.92936 2.15938 2.16240 2.17278 2.17546 2.19714 2.19945 2.20753 2.25816 2.29141 2.31611 2.65869 2.68506 2.72275 2.88179 3.30983 3.35037 3.43074 3.48054 3.48152 3.48173 3.48560 3.48572 3.49485 3.51192 3.56193 3.59451 3.76593 3.92661 4.95967 5.11053 6.66665 6.66726 6.70203 6.94241 6.94276 7.15023 7.15063 7.19195 7.19215 7.32234 7.32273 7.76440 7.76528 8.34371 8.54951 8.56059 8.57395 8.58192 8.71338 8.71877 9.25631 9.27121 9.27320 10.51192 34.50286 34.50804 34.53452 35.03016 35.99378 36.02090 36.06243 45.13435 57.90046 58.65230 109.14366 129.28825 1-A'. -0.0446 4.3092 -0.0000 4.3094 -52.4048 -43.2834 -55.8898 2.2386 0.0000 -0.0000 -1.8788 7.2426 -5.3638 2.2386 0.0000 -0.0000 5.4388 70.1664 0.0000 -7.5332 23.6330 0.0000 -2.0471 24.8939 0.0000 -0.0000 -614.9657 -850.3326 -57.6158 -120.3402 -0.0000 -114.7672 -0.0000 -0.0000 -0.0000 -252.8545 -121.7105 -158.9085 -0.0000 -0.0000 -43.2842 0 0 0 0 373.6731064 AuxInfo=1/0/N:1,2;4;3/E:(1,2);;/rA:4nFFXeTl/rB:s1;;s3;/rC:.2142,2.6168,0;1.5685,2.9891,0;-2.2386,-.2581,0;1.2025,-.304,0;/R:/0/N:1,2;4,3/E:(1,2); 0.000000 1.404553 0.000000 3.778966 5.003749 0.000000 3.083458 3.313331 3.441415 0.000000 F2TlXe(1+) CS 2 CS 2 C1 1 0 0 0 0 373.6731064 AuxInfo=1/0/N:1,2;4;3/E:(1,2);;/rA:4nFFXeTl/rB:s1;;s3;/rC:2.5052,-.4896,0;3.2565,.6971,0;-.9603,-1.9967,0;0,1.3081,0;/R:/0/N:1,2;4,3/E:(1,2); 1.6175815 0.4958182 0.3794958 = 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 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A') (A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A') 0.4743385380e-01 0.2229773550e+00 0.4743385380e-01 -0.2375500819e+00 -0.9896506501e+00 -0.2375500819e+00 0.1147974330e+01 -0.1464750814e+01 -0.69986470579645e+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=131375647. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.50D-03 Max=5.17D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.25D-04 Max=1.60D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.83D-04 Max=4.53D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=5.64D-05 Max=1.11D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.79D-05 Max=8.54D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=6.36D-06 Max=1.28D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.29D-06 Max=7.32D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=8.58D-07 Max=2.91D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.39D-07 Max=9.68D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.26D-07 Max=2.97D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=3.37D-08 Max=5.00D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.41D-08 Max=2.35D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.95D-09 Max=5.30D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.27D-09 Max=2.51D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.09D-10 Max=9.58D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=8.93D-11 Max=2.94D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=2.36D-11 Max=5.20D-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 -0.026196719 -0.017014692 -0.000000000 0.026280113 0.016988900 0.000000000 0.000400902 -0.000194281 0.000000000 -0.000484296 0.000220073 -0.000000000 0.026280113 0.012765567 0.4770674351e-01 0.2260952997e+00 0.4770674351e-01 -0.2377854230e+00 -0.9930556875e+00 -0.2377854230e+00 0.1149568957e+01 -0.1468626533e+01 -0.69986581280909e+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=131375647. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.59D-03 Max=5.37D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.34D-04 Max=1.58D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.96D-04 Max=5.83D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=7.00D-05 Max=1.53D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.16D-05 Max=1.01D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=7.62D-06 Max=1.58D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.81D-06 Max=7.79D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=9.48D-07 Max=3.24D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.83D-07 Max=1.20D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.47D-07 Max=3.82D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=3.95D-08 Max=6.18D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.65D-08 Max=2.79D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.49D-09 Max=5.87D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.54D-09 Max=3.26D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=4.27D-10 Max=1.65D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.23D-10 Max=3.51D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=3.00D-11 Max=4.45D-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. 0.4779941011e-01 0.2270655006e+00 0.4779941011e-01 -0.2378860812e+00 -0.9941326604e+00 -0.2378860812e+00 0.1150071442e+01 -0.1469904823e+01 -0.69986588001467e+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=131375647. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.61D-03 Max=5.42D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.37D-04 Max=1.56D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.02D-04 Max=6.25D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=7.46D-05 Max=1.65D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.28D-05 Max=1.04D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=8.05D-06 Max=1.66D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.98D-06 Max=7.98D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=9.75D-07 Max=3.28D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.99D-07 Max=1.28D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.54D-07 Max=4.15D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.15D-08 Max=6.57D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.74D-08 Max=2.93D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.71D-09 Max=6.61D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.66D-09 Max=3.83D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=4.75D-10 Max=1.86D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.33D-10 Max=3.55D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=3.20D-11 Max=4.53D-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. 0.4780913415e-01 0.2271310690e+00 0.4780913415e-01 -0.2379032356e+00 -0.9942217664e+00 -0.2379032356e+00 0.1150108402e+01 -0.1470028238e+01 -0.69986588511476e+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=131375647. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.61D-03 Max=5.42D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.38D-04 Max=1.55D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.02D-04 Max=6.26D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=7.47D-05 Max=1.65D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.28D-05 Max=1.05D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=8.09D-06 Max=1.66D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.00D-06 Max=8.04D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=9.76D-07 Max=3.26D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.00D-07 Max=1.29D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.54D-07 Max=4.21D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.17D-08 Max=6.59D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.75D-08 Max=2.94D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.74D-09 Max=6.60D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.67D-09 Max=3.84D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=4.76D-10 Max=1.87D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.33D-10 Max=3.58D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=3.22D-11 Max=4.55D-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. 0.4785114835e-01 0.2273336028e+00 0.4785114835e-01 -0.2379934456e+00 -0.9945599753e+00 -0.2379934456e+00 0.1150232976e+01 -0.1470546867e+01 -0.69986590757997e+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=131375647. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.62D-03 Max=5.41D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.38D-04 Max=1.53D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.03D-04 Max=6.17D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=7.40D-05 Max=1.65D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.29D-05 Max=1.05D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=8.22D-06 Max=1.67D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.04D-06 Max=8.41D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=9.69D-07 Max=3.08D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.00D-07 Max=1.32D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.55D-07 Max=4.50D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.25D-08 Max=6.58D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.79D-08 Max=2.97D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.85D-09 Max=6.26D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.70D-09 Max=3.74D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=4.71D-10 Max=1.83D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.34D-10 Max=3.78D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=3.29D-11 Max=4.73D-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. 0.4785555146e-01 0.2272684780e+00 0.4785555146e-01 -0.2380210739e+00 -0.9945496898e+00 -0.2380210739e+00 0.1150208495e+01 -0.1470591838e+01 -0.69986591982659e+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=131375647. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.62D-03 Max=5.39D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.37D-04 Max=1.52D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.02D-04 Max=5.97D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=7.21D-05 Max=1.61D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.26D-05 Max=1.05D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=8.17D-06 Max=1.66D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.01D-06 Max=8.60D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=9.57D-07 Max=2.96D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.96D-07 Max=1.31D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.53D-07 Max=4.59D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.25D-08 Max=6.46D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.79D-08 Max=2.94D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.85D-09 Max=6.27D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.69D-09 Max=3.50D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=4.54D-10 Max=1.75D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.31D-10 Max=3.90D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=3.28D-11 Max=5.12D-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. 0.4785188421e-01 0.2271868639e+00 0.4785188421e-01 -0.2380327912e+00 -0.9945092824e+00 -0.2380327912e+00 0.1150169828e+01 -0.1470574865e+01 -0.69986593933797e+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=131375647. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.62D-03 Max=5.36D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.35D-04 Max=1.52D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.98D-04 Max=5.60D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=6.84D-05 Max=1.53D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.20D-05 Max=1.04D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=8.02D-06 Max=1.64D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.94D-06 Max=8.82D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=9.33D-07 Max=2.78D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.85D-07 Max=1.28D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.49D-07 Max=4.66D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.21D-08 Max=6.22D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.78D-08 Max=2.88D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.82D-09 Max=6.20D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.65D-09 Max=3.06D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=4.26D-10 Max=1.58D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.25D-10 Max=4.01D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=3.22D-11 Max=5.75D-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. 0.4784454506e-01 0.2271737160e+00 0.4784454506e-01 -0.2380275968e+00 -0.9945196884e+00 -0.2380275968e+00 0.1150157731e+01 -0.1470574882e+01 -0.69986596521628e+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=131375647. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.62D-03 Max=5.33D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.31D-04 Max=1.54D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.91D-04 Max=4.97D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=6.20D-05 Max=1.39D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.07D-05 Max=1.02D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=7.72D-06 Max=1.59D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.82D-06 Max=9.15D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=8.97D-07 Max=2.55D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.69D-07 Max=1.22D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.43D-07 Max=4.68D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.12D-08 Max=5.82D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.74D-08 Max=2.75D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.75D-09 Max=6.05D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.59D-09 Max=2.63D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.84D-10 Max=1.29D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.13D-10 Max=3.98D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=3.11D-11 Max=6.82D-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. 0.4783201223e-01 0.2272467626e+00 0.4783201223e-01 -0.2379887415e+00 -0.9945520111e+00 -0.2379887415e+00 0.1150178589e+01 -0.1470529494e+01 -0.69986599118051e+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=131375647. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.62D-03 Max=5.32D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.28D-04 Max=1.56D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.85D-04 Max=4.56D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=5.62D-05 Max=1.24D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.94D-05 Max=9.91D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=7.37D-06 Max=1.55D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.68D-06 Max=9.38D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=8.66D-07 Max=2.41D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.56D-07 Max=1.17D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.38D-07 Max=4.62D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.02D-08 Max=5.94D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.70D-08 Max=2.60D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.65D-09 Max=5.87D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.53D-09 Max=2.58D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.52D-10 Max=1.02D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.01D-10 Max=3.68D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=2.94D-11 Max=7.68D-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. 0.4782312448e-01 0.2273428778e+00 0.4782312448e-01 -0.2379541708e+00 -0.9946079042e+00 -0.2379541708e+00 0.1150212644e+01 -0.1470516246e+01 -0.69986600716473e+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=131375647. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.62D-03 Max=5.32D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.25D-04 Max=1.59D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.79D-04 Max=4.51D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.99D-05 Max=1.04D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.77D-05 Max=9.43D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=6.93D-06 Max=1.45D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.54D-06 Max=9.73D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=8.39D-07 Max=2.32D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.46D-07 Max=1.14D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.33D-07 Max=4.52D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=3.92D-08 Max=6.05D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.67D-08 Max=2.43D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.57D-09 Max=5.71D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.48D-09 Max=2.52D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.24D-10 Max=7.06D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=8.57D-11 Max=2.94D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=2.64D-11 Max=8.29D-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. 0.4781690914e-01 0.2273585098e+00 0.4781690914e-01 -0.2379329787e+00 -0.9945915732e+00 -0.2379329787e+00 0.1150214036e+01 -0.1470457531e+01 -0.69986601740519e+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=131375647. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.61D-03 Max=5.32D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.24D-04 Max=1.61D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.76D-04 Max=4.47D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.63D-05 Max=8.95D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.66D-05 Max=8.97D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=6.58D-06 Max=1.35D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.44D-06 Max=1.00D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=8.29D-07 Max=2.34D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.45D-07 Max=1.13D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.32D-07 Max=4.41D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=3.86D-08 Max=5.93D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.64D-08 Max=2.32D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.53D-09 Max=5.65D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.45D-09 Max=2.47D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.13D-10 Max=5.32D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=7.77D-11 Max=2.33D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=2.39D-11 Max=7.91D-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. 0.4781738902e-01 0.2273741588e+00 0.4781738902e-01 -0.2379316951e+00 -0.9946061256e+00 -0.2379316951e+00 0.1150221256e+01 -0.1470469516e+01 -0.69986602052811e+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=131375647. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.61D-03 Max=5.31D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.23D-04 Max=1.62D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.74D-04 Max=4.45D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.37D-05 Max=8.26D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.57D-05 Max=8.54D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=6.28D-06 Max=1.24D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.36D-06 Max=1.03D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=8.24D-07 Max=2.37D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.46D-07 Max=1.13D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.31D-07 Max=4.34D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=3.83D-08 Max=5.81D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.63D-08 Max=2.24D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.51D-09 Max=5.76D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.44D-09 Max=2.43D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.07D-10 Max=3.91D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=7.24D-11 Max=1.76D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=2.16D-11 Max=6.89D-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. 0.4782098435e-01 0.2273435849e+00 0.4782098435e-01 -0.2379440763e+00 -0.9945916221e+00 -0.2379440763e+00 0.1150211091e+01 -0.1470479775e+01 -0.69986602293772e+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=131375647. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.61D-03 Max=5.31D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.23D-04 Max=1.61D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.74D-04 Max=4.44D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.25D-05 Max=8.07D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.53D-05 Max=8.24D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=6.08D-06 Max=1.16D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.33D-06 Max=1.06D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=8.29D-07 Max=2.44D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.51D-07 Max=1.14D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.32D-07 Max=4.28D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=3.83D-08 Max=5.64D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.63D-08 Max=2.20D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.52D-09 Max=5.87D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.44D-09 Max=2.38D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.07D-10 Max=3.59D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=7.16D-11 Max=1.59D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=2.10D-11 Max=6.42D-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. 0.4782185356e-01 0.2273357688e+00 0.4782185356e-01 -0.2379474689e+00 -0.9945885986e+00 -0.2379474689e+00 0.1150208449e+01 -0.1470483536e+01 -0.69986602355709e+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=131375647. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.61D-03 Max=5.31D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.24D-04 Max=1.61D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.74D-04 Max=4.45D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.29D-05 Max=8.15D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.54D-05 Max=8.32D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=6.14D-06 Max=1.18D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.34D-06 Max=1.05D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=8.33D-07 Max=2.46D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.52D-07 Max=1.15D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.33D-07 Max=4.29D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=3.84D-08 Max=5.63D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.63D-08 Max=2.21D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.53D-09 Max=5.87D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.45D-09 Max=2.39D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.09D-10 Max=3.90D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=7.29D-11 Max=1.74D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=2.17D-11 Max=6.84D-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. 0.4782236002e-01 0.2273161233e+00 0.4782236002e-01 -0.2379512265e+00 -0.9945741324e+00 -0.2379512265e+00 0.1150200349e+01 -0.1470476585e+01 -0.69986602515989e+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=131375647. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.61D-03 Max=5.31D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.24D-04 Max=1.61D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.75D-04 Max=4.46D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.39D-05 Max=8.34D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.58D-05 Max=8.49D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=6.28D-06 Max=1.21D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.39D-06 Max=1.04D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=8.46D-07 Max=2.54D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.57D-07 Max=1.16D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.34D-07 Max=4.27D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=3.87D-08 Max=5.65D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.64D-08 Max=2.25D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.55D-09 Max=5.87D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.46D-09 Max=2.39D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.15D-10 Max=5.09D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=7.74D-11 Max=2.23D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=2.37D-11 Max=7.77D-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. 0.4782166658e-01 0.2273116326e+00 0.4782166658e-01 -0.2379506168e+00 -0.9945713769e+00 -0.2379506168e+00 0.1150197794e+01 -0.1470472610e+01 -0.69986602574443e+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=131375647. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.61D-03 Max=5.30D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.24D-04 Max=1.61D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.74D-04 Max=4.45D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.28D-05 Max=8.15D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.54D-05 Max=8.27D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=6.12D-06 Max=1.16D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.35D-06 Max=1.05D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=8.49D-07 Max=2.61D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.60D-07 Max=1.17D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.35D-07 Max=4.19D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=3.87D-08 Max=5.73D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.64D-08 Max=2.22D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.55D-09 Max=5.91D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.46D-09 Max=2.37D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.14D-10 Max=4.86D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=7.66D-11 Max=2.13D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=2.33D-11 Max=7.63D-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. 0.4781745468e-01 0.2273113152e+00 0.4781745468e-01 -0.2379386072e+00 -0.9945530843e+00 -0.2379386072e+00 0.1150193994e+01 -0.1470430299e+01 -0.69986602642438e+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=131375647. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.61D-03 Max=5.30D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.23D-04 Max=1.62D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.74D-04 Max=4.44D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.29D-05 Max=8.17D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.54D-05 Max=8.29D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=6.14D-06 Max=1.17D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.36D-06 Max=1.05D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=8.52D-07 Max=2.65D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.61D-07 Max=1.17D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.35D-07 Max=4.15D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=3.87D-08 Max=5.75D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.64D-08 Max=2.23D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.54D-09 Max=5.88D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.45D-09 Max=2.37D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.15D-10 Max=5.23D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=7.78D-11 Max=2.28D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=2.39D-11 Max=7.83D-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 -698.395630098 0.4781394967e-01 0.2273160233e+00 0.4781394967e-01 -0.2379277100e+00 -0.9945410978e+00 -0.2379277100e+00 0.1150192994e+01 -0.1470396518e+01 -0.69986602661569e+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=131375647. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.61D-03 Max=5.30D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.23D-04 Max=1.62D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.74D-04 Max=4.44D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.27D-05 Max=8.15D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.53D-05 Max=8.27D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=6.12D-06 Max=1.16D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.35D-06 Max=1.04D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=8.53D-07 Max=2.68D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.61D-07 Max=1.17D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.35D-07 Max=4.11D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=3.86D-08 Max=5.76D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.64D-08 Max=2.22D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.52D-09 Max=5.85D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.45D-09 Max=2.38D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.15D-10 Max=5.37D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=7.83D-11 Max=2.34D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=2.41D-11 Max=7.89D-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. PT3648.900S 2021-04-27T00:35:51.000 1-A'. Mulliken charges: 1 1 2 3 4 F F Xe Tl -0.029025 0.044648 0.089540 0.894838 1.00000 -26.59201 -26.59105 -8.56151 -6.29583 -6.29485 -6.29484 -5.88460 -3.70981 -3.70977 -3.70917 -2.82629 -2.82587 -2.82586 -2.82476 -2.82476 -1.93227 -1.65771 -1.17175 -1.08405 -1.08356 -1.08298 -1.08285 -1.08280 -0.97813 -0.97473 -0.91591 -0.82927 -0.82726 -0.68446 -0.61362 -0.61347 -0.60334 -0.16042 -0.14734 -0.13794 -0.06935 -0.00511 -0.00130 0.00312 0.07204 0.08030 0.08306 0.08597 0.11580 0.14190 0.17747 0.17844 0.19236 0.20428 0.20630 0.26170 0.26175 0.26304 0.51808 0.51893 0.52477 0.53026 0.53902 0.54927 0.56103 0.59887 0.60100 0.61713 0.64123 0.67338 0.67943 0.68076 0.69538 0.78811 0.81481 0.83796 0.85227 0.85231 0.87804 0.89300 0.94610 0.98929 0.99103 0.99255 0.99275 0.99814 1.00091 1.04372 1.04806 1.41453 1.42075 1.47053 1.53102 1.54022 1.57761 1.60114 1.66522 1.71397 1.72012 1.93454 1.94633 2.14270 2.15173 2.17571 2.18660 2.19192 2.20024 2.20392 2.23340 2.25767 2.30482 2.63832 2.64817 2.69857 2.84729 3.31381 3.34170 3.40928 3.47881 3.47938 3.47984 3.48044 3.48427 3.48652 3.50152 3.52801 3.57059 3.81384 3.89735 4.94667 4.98046 6.71537 6.71654 6.73469 6.97968 6.97995 7.15221 7.15267 7.18117 7.18139 7.27419 7.27444 7.64460 7.64579 8.17965 8.53731 8.53922 8.54861 8.56785 8.69410 8.69980 9.13220 9.19515 9.19991 10.33049 34.50087 34.50646 34.53510 35.03147 35.99439 36.03634 36.05668 45.13443 57.91054 58.55707 109.14200 129.28913 1-A'. Mulliken charges: 1 1 2 3 4 F F Xe Tl -0.009921 0.027526 0.092643 0.889752 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1422 3.9852 0.0000 3.9877 -53.0188 -43.5721 -55.9253 2.5160 -0.0000 -0.0000 -2.1800 7.2667 -5.0866 2.5160 -0.0000 -0.0000 1.3092 64.1866 0.0000 -6.7472 23.1408 -0.0000 -2.2106 23.4369 0.0000 0.0000 -635.3086 -853.0363 -57.6502 -147.7614 -0.0000 -143.9684 -0.0000 0.0000 -0.0000 -249.2116 -121.9189 -159.5992 -0.0000 -0.0000 -53.8806 (A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A') (A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A') (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A') (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(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' -698.3956301 -699.8660266 5.804E-9 4.463E-6 CS [SG(F2Tl1Xe1)] 1.5051168 -0.5182024 0. -0.000010861 -0.000001900 -0.000000000 0.000010284 0.000002997 0.000000000 -0.000000302 0.000000247 -0.000000000 0.000000880 -0.000001345 0.000000000 373.6731064 AuxInfo=1/0/N:1,2;4;3/E:(1,2);;/rA:4nFFXeTl/rB:s1;;s3;/rC:.2142,2.6168,0;1.5685,2.9891,0;-2.2386,-.2581,0;1.2025,-.304,0;/R:/0/N:1,2;4,3/E:(1,2); Gaussian 16 GINC-NODE15 CERPA Def2-TZVP EM64L-G16RevB.01 5 CS[SG(F2TlXe)] RMP2-FC Gen Freq #NGeom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(FC)/ChkBas Freq 0 0 0 0 373.6731064 AuxInfo=1/0/N:1,2;4;3/E:(1,2);;/rA:4nFFXeTl/rB:s1;;s3;/rC:.2142,2.6168,0;1.5685,2.9891,0;-2.2386,-.2581,0;1.2025,-.304,0;/R:/0/N:1,2;4,3/E:(1,2); Def2-TZVP Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 1 1 1 3 2 3 4 4 1.4046 3.779 3.0835 3.4414 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 2 1 4 86.6754 calculate|D2E/DX2|analytically A2 A3 2 2 1 1 3 3 4 4 -1 -2 145.841 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.0 D1 2 1 3 4 0.0 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. 0.00011 0.00030 0.00196 0.00688 0.00887 0.35532 Angle between quadratic step and forces= 82.12 degrees. 1 2 0.00019443 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 A1 A2 A3 D1 2.65422 7.14121 5.82689 6.50333 1.51277 2.54541 3.14159 -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 0.00003 -0.00053 0.00028 0.00006 -0.00004 0.00002 -0.00000 -0.00000 0.00003 -0.00053 0.00028 0.00006 -0.00004 0.00002 0.00000 0.00000 2.65425 7.14068 5.82718 6.50339 1.51273 2.54542 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000004 0.000335 0.000194 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.487745e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 1 1 1 3 2 3 4 4 1.4046 3.779 3.0835 3.4414 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 2 1 4 86.6754 -DE/DX|=|0.0 A2 A3 2 2 1 1 3 3 4 4 -1 -2 145.841 -DE/DX = 0.0|-DE/DX = 0.0 180.0 1 0.000000 1.404553 0.000000 3.778966 5.003749 0.000000 3.083458 3.313331 3.441415 0.000000 F2TlXe(1+) CS 2 CS 2 C1 1 0 0 0 0 373.6731064 AuxInfo=1/0/N:1,2;4;3/E:(1,2);;/rA:4nFFXeTl/rB:s1;;s3;/rC:2.5052,-.4896,0;3.2565,.6971,0;-.9603,-1.9967,0;0,1.3081,0;/R:/0/N:1,2;4,3/E:(1,2); 1.6175815 0.4958182 0.3794958 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A') (A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A') 1 -698.395630098 0.4781394982e-01 0.2273160247e+00 0.4781394982e-01 -0.2379277107e+00 -0.9945411017e+00 -0.2379277107e+00 0.1150192994e+01 -0.1470396523e+01 -0.69986602662109e+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=131375647. 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= 2.48D+01 3.32D+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= 1.72D+00 3.58D-01. 12 vectors produced by pass 2 Test12= 2.77D-14 6.67D-09 XBig12= 1.07D-01 1.30D-01. 12 vectors produced by pass 3 Test12= 2.77D-14 6.67D-09 XBig12= 3.55D-03 1.27D-02. 12 vectors produced by pass 4 Test12= 2.77D-14 6.67D-09 XBig12= 9.64D-05 1.76D-03. 12 vectors produced by pass 5 Test12= 2.77D-14 6.67D-09 XBig12= 1.53D-06 2.61D-04. 11 vectors produced by pass 6 Test12= 2.77D-14 6.67D-09 XBig12= 1.63D-08 2.61D-05. 7 vectors produced by pass 7 Test12= 2.77D-14 6.67D-09 XBig12= 1.79D-10 3.49D-06. 3 vectors produced by pass 8 Test12= 2.77D-14 6.67D-09 XBig12= 1.74D-12 2.67D-07. 3 vectors produced by pass 9 Test12= 2.77D-14 6.67D-09 XBig12= 2.23D-14 3.01D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 96 with 12 vectors. End of Minotr F.D. properties file 721 does not exist. 0.4781394982e-01 0.2273160247e+00 0.4781394982e-01 -0.2379277107e+00 -0.9945411017e+00 -0.2379277107e+00 0.1626618532e+01 -0.1470396523e+01 -0.69986602662109e+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=3.61D-03 Max=5.30D-02 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=7.23D-04 Max=1.62D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.74D-04 Max=4.44D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.27D-05 Max=8.15D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.53D-05 Max=8.27D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=6.12D-06 Max=1.16D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.35D-06 Max=1.04D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=8.53D-07 Max=2.68D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.61D-07 Max=1.17D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.35D-07 Max=4.11D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=3.86D-08 Max=5.76D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.64D-08 Max=2.22D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.52D-09 Max=5.85D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.45D-09 Max=2.38D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.15D-10 Max=5.37D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=7.83D-11 Max=2.34D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=2.41D-11 Max=7.89D-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 PT3166.500S 2021-04-27T00:42:41.000 -26.59201 -26.59105 -8.56151 -6.29583 -6.29485 -6.29484 -5.88460 -3.70981 -3.70977 -3.70917 -2.82629 -2.82587 -2.82586 -2.82476 -2.82476 -1.93227 -1.65771 -1.17175 -1.08405 -1.08356 -1.08298 -1.08285 -1.08280 -0.97813 -0.97473 -0.91591 -0.82927 -0.82726 -0.68446 -0.61362 -0.61347 -0.60334 -0.16042 -0.14734 -0.13794 -0.06935 -0.00511 -0.00130 0.00312 0.07204 0.08030 0.08306 0.08597 0.11580 0.14190 0.17747 0.17844 0.19236 0.20428 0.20630 0.26170 0.26175 0.26304 0.51808 0.51893 0.52477 0.53026 0.53902 0.54927 0.56103 0.59887 0.60100 0.61713 0.64123 0.67338 0.67943 0.68076 0.69538 0.78811 0.81481 0.83796 0.85227 0.85231 0.87804 0.89300 0.94610 0.98929 0.99103 0.99255 0.99275 0.99814 1.00091 1.04372 1.04806 1.41453 1.42075 1.47053 1.53102 1.54022 1.57761 1.60114 1.66522 1.71397 1.72012 1.93454 1.94633 2.14270 2.15173 2.17571 2.18660 2.19192 2.20024 2.20392 2.23340 2.25767 2.30482 2.63832 2.64817 2.69857 2.84729 3.31381 3.34170 3.40928 3.47881 3.47938 3.47984 3.48044 3.48427 3.48652 3.50152 3.52801 3.57059 3.81384 3.89735 4.94667 4.98046 6.71537 6.71654 6.73469 6.97968 6.97995 7.15221 7.15267 7.18117 7.18139 7.27419 7.27444 7.64460 7.64579 8.17965 8.53731 8.53922 8.54861 8.56785 8.69410 8.69980 9.13220 9.19515 9.19991 10.33049 34.50087 34.50646 34.53510 35.03147 35.99439 36.03634 36.05668 45.13443 57.91054 58.55707 109.14200 129.28913 1-A'. Mulliken charges: 1 1 2 3 4 F F Xe Tl -0.009921 0.027526 0.092643 0.889752 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 F F Xe Tl -0.009921 0.027526 0.092643 0.889752 1.00000 48.341 8.608 66.708 0.000 -0.000 40.537 54.129 6.280 65.861 -0.000 -0.000 51.043 -0.4836 -0.4576 -0.4179 -0.0006 -0.0003 0.0006 14.3482 15.3500 41.5888 1 2 3 4 5 6 A"|A'|A'|A'|A'|A' 14.3478 15.3500 41.5888 54.2119 69.7065 992.7960 19.2512 25.7288 19.9105 114.5491 22.1639 18.9984 0.0023 0.0036 0.0203 0.1983 0.0635 11.0329 0.0008 0.3710 0.0890 6.1988 2.2218 0.1045 -0.00 -0.00 0.75 0.00 -0.00 -0.66 0.00 0.00 -0.04 -0.00 0.00 0.02 0.53 0.36 0.00 -0.06 0.73 -0.00 -0.18 -0.00 -0.00 0.08 -0.10 0.00 -0.01 0.41 0.00 0.89 -0.17 -0.00 -0.04 0.01 -0.00 -0.06 -0.03 0.00 0.37 -0.36 -0.00 -0.07 -0.08 0.00 0.22 0.69 0.00 -0.17 -0.40 -0.00 0.82 -0.51 -0.00 0.19 -0.12 0.00 -0.01 -0.05 0.00 -0.09 0.09 -0.00 0.38 0.60 -0.00 -0.38 -0.60 0.00 0.00 -0.00 0.00 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 1115.70340 3639.92559 4755.62899 0.42741 0.90406 0.0 0.90406 -0.42741 0.0 0.0 -0.0 1.0 asymmetric 1 0.07763 0.02380 0.01821 1.61758 0.49582 0.37950 7105.8 20.64 22.09 59.84 78.00 100.29 1428.41 0.002706 0.009871 0.010816 -0.038381 -699.863320 -699.856155 -699.855211 -699.904408 6.194 16.245 103.543 0.000 0.000 0.000 0.889 2.981 43.657 0.889 2.981 31.335 4.417 10.283 28.551 1 0.593 1.986 7.294 2 0.593 1.986 7.160 3 0.594 1.981 5.182 4 0.596 1.976 4.658 5 0.598 1.969 4.162 0.450936e+18 17.654115 40.650101 0.792503e+19 18.899001 43.516558 0.100475e+04 3.002060 6.912498 1 0.144401e+02 1.159570 2.670008 2 0.134969e+02 1.130235 2.602462 3 0.497435e+01 0.696736 1.604294 4 0.381161e+01 0.581109 1.338053 5 0.295885e+01 0.471123 1.084800 0.176582e+05 4.246946 9.778955 1 0.149487e+02 1.174605 2.704627 2 0.140062e+02 1.146320 2.639499 3 0.549941e+01 0.740316 1.704641 4 0.434427e+01 0.637917 1.468857 5 0.350080e+01 0.544167 1.252991 0.100000e+01 0.000000 0.000000 0.285289e+09 8.455284 19.469012 0.157315e+07 6.196770 14.268591 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1422 3.9852 0.0000 3.9877 -53.0188 -43.5721 -55.9253 2.5160 -0.0000 0.0000 -2.1800 7.2667 -5.0866 2.5160 -0.0000 0.0000 1.3092 64.1866 0.0000 -6.7472 23.1408 0.0000 -2.2106 23.4369 -0.0000 0.0000 -635.3086 -853.0363 -57.6502 -147.7614 -0.0000 -143.9684 0.0000 -0.0000 0.0000 -249.2116 -121.9189 -159.5992 -0.0000 -0.0000 -53.8806 (A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A') (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(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' -698.3956301 -699.8660266 8.712E-10 4.465E-6 0.0027065 0.0098714 CS [SG(F2Tl1Xe1)] 1.5051171 -0.5182026 0. 0.0159681 -0.0006072 0. -0.0146011 -0.1017308 0. 0. 0. 0.0049641 0.0184532 0.0386649 0. 0.024093 -0.0058653 0. 0. 0. 0.0263821 -0.3575729 0.0026506 0. 0.0115584 0.1241972 0. 0. 0. 0.1335024 1.3231516 -0.0407082 0. -0.0210503 0.9833989 0. 0. 0. 0.8351514 69.948837|2.0147084|45.0999426|0.|0.|40.5372339 -0.000010866 -0.000001899 -0.000000000 0.000010288 0.000002997 0.000000000 -0.000000304 0.000000247 -0.000000000 0.000000882 -0.000001345 0.000000000 373.6731064 AuxInfo=1/0/N:1,2;4;3/E:(1,2);;/rA:4nFFXeTl/rB:s1;;s3;/rC:.2142,2.6168,0;1.5685,2.9891,0;-2.2386,-.2581,0;1.2025,-.304,0;/R:/0/N:1,2;4,3/E:(1,2);