Gaussian 16 GINC-NODE14 CERPA Def2-TZVP EM64L-G16RevB.01 29-Apr-2021 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 5 5 CS[SG(AlF2Xe)] CS[SG(AlF2Xe)] UMP2-FC Gen FOpt #opt freq MP2/gen pseudo=read 196.27134439999998 1 3 AuxInfo=1/1/N:1;4,3;2/rA:4nAl2FXeF2/rB:s1;;s1s3;/rC:2.6647,-.3388,0;2.2987,1.255,0;-1.0339,.0511,0;1.0952,-1.1286,0;/R:/0/N:1,2,4,3/CRV:1.2,3.2 g16 /LUSTRE/software/intel/g16/l1.exe "/scratch/cerpa/F2XeAl-T1-8433378.kukulcan/Gau-15398.inp" -scrdir="/scratch/cerpa/F2XeAl-T1-8433378.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 F4 and Xe3 Dist= 4.60D+00. Berny optimization. R1 R2 R3 1 1 3 2 4 4 1.6353 1.757 2.4341 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 2 1 1 4 4 3 103.7816 124.2967 estimate D2E/DX2|estimate D2E/DX2 D1 2 1 4 3 0.0 estimate|D2E/DX2 Berny optimization. local minimum Step number 7 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01540 0.03718 0.07285 0.17772 0.26197 0.45557 -3.96282698e-07 R1 R2 R3 A1 A2 D1 3.10362 3.29225 4.59314 1.81902 2.26446 0.00000 0.00013 0.00015 -0.00013 0.00000 -0.00002 -0.00000 -0.00012 0.00108 -0.00267 0.00063 0.00051 0.00000 0.00031 -0.00007 -0.00022 -0.00041 0.00010 0.00000 0.00019 0.00101 -0.00288 0.00022 0.00061 0.00000 3.10382 3.29326 4.59026 1.81924 2.26508 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000151 0.000099 0.001714 0.001193 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.550650e-07 Optimization completed. -- Stationary point found. R1 R2 R3 1 1 3 2 4 4 1.6424 1.7422 2.4306 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001 A1 A2 2 1 1 4 4 3 104.222 129.7443 -DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 13 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 9 No pseudopotential on this center. 4 4 4 1.00e+00 60 F 0 0 0 0 196.27134439999998 AuxInfo=1/1/N:1;4,3;2/rA:4nAl2FXeF2/rB:s1;;s1s3;/rC:2.6647,-.3388,0;2.2987,1.255,0;-1.0339,.0511,0;1.0952,-1.1286,0;/R:/0/N:1,2,4,3/CRV:1.2,3.2 0.000000 1.635319 0.000000 3.719062 3.543414 0.000000 1.756997 2.670253 2.434081 0.000000 AlF2Xe(1+,3) CS 2 CS 2 C1 1 0 0 0 0 196.27134439999998 AuxInfo=1/1/N:1;4,3;2/rA:4nAl2FXeF2/rB:s1;;s1s3;/rC:-.2051,-2.568,0;1.3685,-2.1231,0;0,1.1454,0;-1.0722,-1.0398,0;/R:/0/N:1,2,4,3/CRV:1.2,3.2 8.7791312 1.1088791 0.9845252 -58.71746 -26.48440 -26.42283 -8.71082 -6.46058 -6.43539 -6.43529 -5.12898 -3.44296 -3.43952 -3.43883 -2.98589 -2.97941 -2.97930 -2.95980 -2.95979 -1.77440 -1.71240 -1.32521 -0.93833 -0.88573 -0.85201 -0.84358 -0.78937 -0.78917 -0.74074 -0.72849 -0.72731 -0.53670 -0.11701 -0.04495 -0.03245 0.06461 0.06912 0.07917 0.09377 0.09599 0.10847 0.11603 0.11805 0.12107 0.15677 0.16798 0.17827 0.17846 0.19078 0.22325 0.31635 0.35001 0.47752 0.56836 0.63083 0.65919 0.69221 0.69888 0.70354 0.71987 0.72240 0.75117 0.75236 0.78813 0.79950 0.80876 0.81511 0.85029 0.86401 0.87074 0.87611 0.88054 0.88446 0.90632 0.93175 0.98062 1.06383 1.09571 1.12881 1.21828 1.30124 1.31927 1.41915 1.42681 1.43596 1.43672 1.48722 1.50395 1.93390 1.97237 2.10014 2.14005 2.17785 2.24575 2.25167 2.40774 2.47248 2.52335 2.60927 2.66283 2.81848 3.33717 3.33780 3.33856 3.35226 3.35340 3.35366 3.44924 3.55775 3.59239 3.60625 3.66291 3.82827 3.98908 4.17927 4.28258 4.79704 7.17271 7.18443 7.18450 7.18931 7.19662 7.19775 7.21516 7.23777 7.24110 7.24853 7.25133 7.25340 7.25344 7.26440 7.62131 8.69009 8.73230 8.77976 8.79197 8.86783 8.92603 8.97568 9.01839 9.06395 9.14598 9.65130 9.87550 10.10633 34.35509 34.36013 34.42478 44.96848 58.38309 58.44988 108.99394 -58.70991 -26.47248 -26.42034 -8.70087 -6.43511 -6.43334 -6.43324 -5.11433 -3.43380 -3.43303 -3.42780 -2.97214 -2.96866 -2.96855 -2.95896 -2.95895 -1.74160 -1.70429 -1.23320 -0.88732 -0.84139 -0.82823 -0.82095 -0.78904 -0.78225 -0.70932 -0.70810 -0.30919 -0.15194 -0.06801 -0.01151 -0.00637 0.09263 0.09409 0.11162 0.11355 0.11911 0.13007 0.13367 0.14709 0.16472 0.17342 0.19440 0.19766 0.20504 0.22431 0.25797 0.34253 0.37355 0.50538 0.58257 0.64591 0.67164 0.70223 0.71803 0.72261 0.73791 0.73993 0.76729 0.77749 0.80972 0.82050 0.82778 0.84054 0.87615 0.88089 0.88246 0.89342 0.89683 0.89918 0.93328 0.95782 0.99326 1.07272 1.12670 1.14833 1.23185 1.30798 1.32525 1.42755 1.43356 1.47183 1.47288 1.52245 1.54967 1.94893 2.00554 2.10510 2.14797 2.18618 2.25358 2.25474 2.41421 2.48371 2.52694 2.61507 2.67103 2.82369 3.34326 3.34389 3.34558 3.35353 3.35382 3.36069 3.45981 3.56349 3.59301 3.61705 3.67135 3.84808 3.99526 4.19017 4.28946 4.80954 7.18129 7.19173 7.19309 7.19674 7.20094 7.20162 7.22510 7.24071 7.24341 7.25161 7.25319 7.25371 7.25371 7.26816 7.63570 8.70398 8.74029 8.79047 8.79633 8.87976 8.94543 8.97989 9.02739 9.07542 9.15538 9.65586 9.88532 10.11159 34.35614 34.36130 34.43801 44.97216 58.38956 58.45259 108.99428 3-A'. -1.3277 -0.7177 0.0000 1.5093 -47.9076 -19.0034 -40.6582 5.3275 0.0000 0.0000 -12.0512 16.8530 -4.8018 5.3275 0.0000 0.0000 -0.8091 6.2895 0.0000 -6.8986 22.8885 0.0000 0.3047 7.6031 0.0000 0.0000 -148.8789 -648.6124 -42.5133 18.7810 0.0000 26.6875 0.0000 0.0000 0.0000 -170.4869 -30.8344 -124.0279 0.0000 0.0000 4.0547 0 0 0 0 196.27134439999998 AuxInfo=1/1/N:1;4,3;2/rA:4nAl2FXeF2/rB:s1;;s1s3;/rC:2.6684,-.3516,0;2.3805,1.2653,0;-1.105,-.0059,0;1.0808,-1.069,0;/R:/0/N:1,2,4,3/CRV:1.2,3.2 0.000000 1.642367 0.000000 3.789161 3.710046 0.000000 1.742181 2.671795 2.430587 0.000000 AlF2Xe(1+,3) CS 2 CS 2 C1 1 0 0 0 0 196.27134439999998 AuxInfo=1/1/N:1;4,3;2/rA:4nAl2FXeF2/rB:s1;;s1s3;/rC:-.2468,-2.6031,0;1.362,-2.273,0;0,1.178,0;-1.0055,-1.0348,0;/R:/0/N:1,2,4,3/CRV:1.2,3.2 9.1899863 1.0464367 0.9394628 = 5.79D-02 ExpMax= 3.78D+04 ExpMxC= 1.29D+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') 2.0116 0.3291688304e-01 0.1418578686e+00 0.2961644486e-01 -0.1747186136e+00 -0.7219674027e+00 -0.1606155140e+00 0.1097447583e+01 -0.1057301530e+01 -0.76998038840745e+03 IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=95121872. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=2.07D-03 Max=6.44D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=4.54D-04 Max=9.19D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.14D-04 Max=5.88D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=6.84D-05 Max=1.10D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.27D-05 Max=6.52D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.01D-05 Max=4.58D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.01D-06 Max=2.15D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.29D-06 Max=7.64D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.05D-07 Max=9.07D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.08D-07 Max=3.37D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=7.49D-08 Max=1.80D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.24D-08 Max=5.63D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=4.80D-09 Max=1.07D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=9.97D-10 Max=1.87D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.43D-10 Max=3.96D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=8.66D-11 Max=1.67D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=2.89D-11 Max=4.86D-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 Al F 27 19 1.50538 0.06134 877.35362 129.03633 313.06159 46.04337 292.65367 43.04189 2 3 4 0.181743 -0.101545 -0.180166 0.017988 0.311297 0.887902 -0.199731 -0.209752 -0.707736 0.0 0.0 1.0 0.8562 -0.5167 -0.0 0.5167 0.8562 0.0 -0.2937 -0.2613 0.555 -40.862 -36.358 77.22 -14.58 -12.974 27.554 -13.63 -12.128 25.758 1 Al 27 0.0 0.0 1.0 -0.5704 0.8214 -0.0 0.8214 0.5704 0.0 -0.1997 -0.1346 0.3343 -100.31 -67.58 167.89 -35.793 -24.114 59.907 -33.46 -22.542 56.002 2 F 19 -0.2099 31.200 11.133 10.407 0.9099 -0.4149 -0.0000 0.4197 -62.374 -22.257 -20.806 0.4149 0.9099 0.0000 1 2 3 4 13 9 54 9 -0.001978843 -0.007436225 -0.000000000 -0.001326571 0.004765608 -0.000000000 0.000198779 -0.000678674 -0.000000000 0.003106635 0.003349292 -0.000000000 0.007436225 0.002958788 2.0115 0.3292210680e-01 0.1418116608e+00 0.2958743879e-01 -0.1747354383e+00 -0.7219335328e+00 -0.1605822255e+00 0.1097415694e+01 -0.1057251197e+01 -0.76998048886681e+03 IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=95121872. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=2.07D-03 Max=7.57D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=4.51D-04 Max=9.18D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.11D-04 Max=6.99D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=6.73D-05 Max=1.21D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.22D-05 Max=6.42D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=9.81D-06 Max=4.47D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.85D-06 Max=2.07D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.25D-06 Max=7.44D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.95D-07 Max=8.91D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.08D-07 Max=3.38D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=7.42D-08 Max=1.77D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.20D-08 Max=5.50D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=4.70D-09 Max=1.05D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=9.77D-10 Max=1.81D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.40D-10 Max=3.80D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=8.63D-11 Max=1.66D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=2.86D-11 Max=4.70D-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. 2.0115 0.3292037390e-01 0.1417178233e+00 0.2953260175e-01 -0.1747305816e+00 -0.7218076740e+00 -0.1604984271e+00 0.1097347164e+01 -0.1057036683e+01 -0.76998052995398e+03 IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=95121872. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=2.06D-03 Max=8.01D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=4.48D-04 Max=9.70D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.08D-04 Max=7.46D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=6.61D-05 Max=1.33D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.17D-05 Max=6.32D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=9.49D-06 Max=4.36D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.67D-06 Max=1.99D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.19D-06 Max=7.19D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.84D-07 Max=8.65D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.05D-07 Max=3.36D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=7.31D-08 Max=1.73D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.16D-08 Max=5.35D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=4.59D-09 Max=1.03D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=9.54D-10 Max=1.74D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.36D-10 Max=3.61D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=8.48D-11 Max=1.63D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=2.80D-11 Max=4.52D-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. 2.0114 0.3291811682e-01 0.1416800849e+00 0.2950975220e-01 -0.1747218690e+00 -0.7217444381e+00 -0.1604584195e+00 0.1097318529e+01 -0.1056924727e+01 -0.76998054011853e+03 IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=95121872. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=2.06D-03 Max=8.06D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=4.47D-04 Max=9.83D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.07D-04 Max=7.52D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=6.58D-05 Max=1.35D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.16D-05 Max=6.31D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=9.42D-06 Max=4.34D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.63D-06 Max=1.96D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.18D-06 Max=7.10D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.80D-07 Max=8.57D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.04D-07 Max=3.36D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=7.26D-08 Max=1.72D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.15D-08 Max=5.30D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=4.56D-09 Max=1.02D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=9.47D-10 Max=1.72D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.34D-10 Max=3.56D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=8.44D-11 Max=1.62D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=2.78D-11 Max=4.47D-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. 2.0114 0.3291322649e-01 0.1416042697e+00 0.2946367355e-01 -0.1747020277e+00 -0.7216099289e+00 -0.1603749283e+00 0.1097260757e+01 -0.1056686885e+01 -0.76998055930361e+03 IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=95121872. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=2.05D-03 Max=8.12D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=4.45D-04 Max=1.00D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.05D-04 Max=7.60D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=6.50D-05 Max=1.39D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.13D-05 Max=6.34D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=9.30D-06 Max=4.32D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.56D-06 Max=1.92D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.15D-06 Max=6.90D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.72D-07 Max=8.43D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.02D-07 Max=3.34D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=7.16D-08 Max=1.69D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.11D-08 Max=5.22D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=4.48D-09 Max=1.00D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=9.34D-10 Max=1.69D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.33D-10 Max=3.59D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=8.41D-11 Max=1.61D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=2.76D-11 Max=4.52D-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. 2.0113 0.3291114937e-01 0.1415734167e+00 0.2944412996e-01 -0.1746917703e+00 -0.7215464464e+00 -0.1603363880e+00 0.1097236846e+01 -0.1056574605e+01 -0.76998057051451e+03 IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=95121872. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=2.05D-03 Max=8.12D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=4.44D-04 Max=1.01D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.05D-04 Max=7.63D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=6.47D-05 Max=1.41D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.12D-05 Max=6.39D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=9.29D-06 Max=4.33D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.55D-06 Max=1.91D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.14D-06 Max=6.80D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.69D-07 Max=8.39D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.01D-07 Max=3.34D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=7.12D-08 Max=1.68D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.10D-08 Max=5.18D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=4.45D-09 Max=9.95D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=9.29D-10 Max=1.68D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.33D-10 Max=3.66D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=8.44D-11 Max=1.61D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=2.76D-11 Max=4.58D-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. 14 -768.924006116 2.0114 0.3291235309e-01 0.1415766000e+00 0.2944433782e-01 -0.1746926708e+00 -0.7215426122e+00 -0.1603339727e+00 0.1097238940e+01 -0.1056569256e+01 -0.76998057537186e+03 IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=95121872. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=2.05D-03 Max=8.11D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=4.43D-04 Max=1.01D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.04D-04 Max=7.66D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=6.46D-05 Max=1.43D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.13D-05 Max=6.45D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=9.32D-06 Max=4.34D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.55D-06 Max=1.90D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.14D-06 Max=6.76D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.69D-07 Max=8.42D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.01D-07 Max=3.35D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=7.11D-08 Max=1.67D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.09D-08 Max=5.17D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=4.43D-09 Max=9.89D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=9.29D-10 Max=1.69D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.34D-10 Max=3.72D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=8.53D-11 Max=1.63D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=2.77D-11 Max=4.66D-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 Al F 27 19 1.49573 0.06019 871.73291 126.62798 311.05598 45.18401 290.77880 42.23855 2 3 4 0.218082 -0.115550 -0.217602 -0.016983 0.327158 0.886544 -0.201099 -0.211608 -0.668942 PT1638.400S 2021-04-29T09:46:54.000 -58.71439 -26.48496 -26.41693 -8.71246 -6.46229 -6.43698 -6.43690 -5.12589 -3.43986 -3.43650 -3.43588 -2.98758 -2.98105 -2.98097 -2.96137 -2.96137 -1.77662 -1.70521 -1.32682 -0.94370 -0.88249 -0.85405 -0.83767 -0.78267 -0.78253 -0.74297 -0.72983 -0.72915 -0.53384 -0.11482 -0.04276 -0.03044 0.06601 0.07041 0.07977 0.09351 0.09483 0.10536 0.11669 0.11703 0.11955 0.15984 0.16683 0.17801 0.18032 0.18637 0.22444 0.32109 0.34781 0.47511 0.57347 0.63441 0.66141 0.69546 0.70083 0.70242 0.72207 0.72587 0.75141 0.75427 0.78656 0.80208 0.81071 0.81787 0.85524 0.85944 0.86713 0.87679 0.87941 0.87973 0.90463 0.93747 0.99173 1.06769 1.09244 1.13898 1.21634 1.30128 1.31738 1.41815 1.42287 1.43119 1.43683 1.48450 1.50109 1.93837 1.97763 2.10091 2.14102 2.17776 2.23897 2.25643 2.41146 2.47802 2.52570 2.61155 2.67643 2.81922 3.33601 3.33652 3.33662 3.34993 3.35203 3.35211 3.44928 3.56089 3.59769 3.60465 3.65937 3.84647 3.99061 4.17039 4.28407 4.78255 7.17245 7.18263 7.18303 7.18741 7.19563 7.19582 7.21663 7.24479 7.24807 7.25515 7.25776 7.26005 7.26019 7.27152 7.63139 8.69092 8.72866 8.77995 8.79714 8.87055 8.93267 8.97916 9.02137 9.06561 9.14925 9.65427 9.88540 10.11125 34.35342 34.35729 34.42478 44.95584 58.37614 58.45277 108.99067 -58.70687 -26.47349 -26.41442 -8.70247 -6.43671 -6.43492 -6.43485 -5.11131 -3.43080 -3.43006 -3.42471 -2.97376 -2.97026 -2.97018 -2.96053 -2.96053 -1.74511 -1.69716 -1.23439 -0.88854 -0.84382 -0.82976 -0.81746 -0.78237 -0.77717 -0.71059 -0.70983 -0.31040 -0.14944 -0.06593 -0.00991 -0.00431 0.09299 0.09689 0.11016 0.11360 0.11804 0.12760 0.13250 0.14590 0.16505 0.17640 0.19486 0.19865 0.20548 0.22139 0.25722 0.34686 0.37131 0.50406 0.58755 0.65011 0.67438 0.70620 0.72015 0.72101 0.74165 0.74214 0.76918 0.77772 0.81211 0.82002 0.82984 0.84201 0.87933 0.87967 0.88140 0.88852 0.89414 0.89801 0.93168 0.96329 1.00228 1.07789 1.12230 1.15893 1.23047 1.30787 1.32334 1.42464 1.42802 1.46952 1.47420 1.51957 1.54747 1.95333 2.01082 2.10536 2.14850 2.18624 2.24618 2.25915 2.41821 2.48872 2.52935 2.61702 2.68471 2.82452 3.34195 3.34211 3.34438 3.35215 3.35226 3.35840 3.45987 3.56635 3.59836 3.61436 3.66668 3.86616 3.99770 4.18082 4.29067 4.79514 7.18078 7.19022 7.19088 7.19468 7.19929 7.19934 7.22597 7.24767 7.25041 7.25812 7.25969 7.26021 7.26049 7.27526 7.64581 8.70361 8.73711 8.78869 8.80092 8.88296 8.95096 8.98346 9.03052 9.07685 9.15890 9.65880 9.89545 10.11635 34.35447 34.35844 34.43808 44.95953 58.38256 58.45534 108.99101 3-A'. ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0 0.0 1.0 0.8236 -0.5672 -0.0 0.5672 0.8236 0.0 -0.2954 -0.2583 0.5536 -41.094 -35.938 77.032 -14.663 -12.824 27.487 -13.708 -11.988 25.695 1 Al 27 0.0 0.0 1.0 -0.5043 0.8635 -0.0 0.8635 0.5043 0.0 -0.2011 -0.1387 0.3398 -100.997 -69.637 170.635 -36.038 -24.848 60.887 -33.689 -23.229 56.918 2 F 19 -0.2118 31.475 11.231 10.499 0.9211 -0.3892 -0.0000 0.4234 -62.926 -22.453 -20.990 0.3892 0.9211 0.0000 -1.5911 -0.3812 0.0000 1.6361 -47.7561 -19.1739 -40.6578 6.1530 0.0000 0.0000 -11.8935 16.6887 -4.7952 6.1530 0.0000 0.0000 -0.7887 9.1650 0.0000 -9.4424 23.7836 0.0000 0.3374 7.8721 0.0000 0.0000 -145.2837 -686.2495 -42.5339 19.7850 0.0000 34.1456 0.0000 0.0000 0.0000 -180.5712 -30.3491 -130.4466 0.0000 0.0000 4.3669 (A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|Beta|Orbitals: (A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A') (A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|Beta|Orbitals: (A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A') (A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A') (A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A') (A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A') (A')|(A')|(A')|(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 3-A' -768.9240061 -769.9805754 -768.9267892 -769.9820582 2.011352 2.000707 2.00006 6.73E-9 1.048E-4 CS [SG(Al1F2Xe1)] 0.2534179 -0.6239981 0. 0.000157680 -0.000064671 -0.000000000 -0.000022586 0.000132073 -0.000000000 0.000122734 -0.000055759 -0.000000000 -0.000257828 -0.000011643 -0.000000000 196.27134439999998 AuxInfo=1/1/N:1;4,3;2/rA:4nAl2FXeF2/rB:s1;;s1s3;/rC:2.6684,-.3516,0;2.3805,1.2653,0;-1.105,-.0059,0;1.0808,-1.069,0;/R:/0/N:1,2,4,3/CRV:1.2,3.2 Gaussian 16 GINC-NODE14 CERPA Def2-TZVP EM64L-G16RevB.01 5 CS[SG(AlF2Xe)] UMP2-FC Gen Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UMP2(FC)/ChkBas Freq 0 0 0 0 196.27134439999998 AuxInfo=1/1/N:1;4,3;2/rA:4nAl2FXeF2/rB:s1;;s1s3;/rC:2.6684,-.3516,0;2.3805,1.2653,0;-1.105,-.0059,0;1.0808,-1.069,0;/R:/0/N:1,2,4,3/CRV:1.2,3.2 Def2-TZVP Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 3 Berny optimization. R1 R2 R3 1 1 3 2 4 4 1.6424 1.7422 2.4306 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 2 1 1 4 4 3 104.222 129.7443 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 2 1 4 3 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. 0.00995 0.01418 0.04263 0.13652 0.17450 0.32095 Angle between quadratic step and forces= 38.81 degrees. 1 2 0.00153160 0.00000047 0.00000042 0.00000000 R1 R2 R3 A1 A2 D1 3.10362 3.29225 4.59314 1.81902 2.26446 0.00000 0.00013 0.00015 -0.00013 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00036 0.00127 -0.00341 -0.00040 -0.00066 0.00000 0.00036 0.00127 -0.00341 -0.00040 -0.00066 0.00000 3.10398 3.29351 4.58973 1.81862 2.26380 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000151 0.000099 0.003044 0.001531 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.543705e-07 0.000000 1.642367 0.000000 3.789161 3.710046 0.000000 1.742181 2.671795 2.430587 0.000000 AlF2Xe(1+,3) CS 2 CS 2 C1 1 0 0 0 0 196.27134439999998 AuxInfo=1/1/N:1;4,3;2/rA:4nAl2FXeF2/rB:s1;;s1s3;/rC:-.2468,-2.6031,0;1.362,-2.273,0;0,1.178,0;-1.0055,-1.0348,0;/R:/0/N:1,2,4,3/CRV:1.2,3.2 9.1899863 1.0464367 0.9394628 1 -768.924006116 2.0114 0.3291235270e-01 0.1415765963e+00 0.2944433605e-01 -0.1746926706e+00 -0.7215426095e+00 -0.1603339706e+00 0.1097238937e+01 -0.1056569251e+01 -0.76998057536686e+03 IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=95121872. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 15. 12 vectors produced by pass 0 Test12= 4.52D-14 6.67D-09 XBig12= 2.50D+01 3.40D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 4.52D-14 6.67D-09 XBig12= 2.22D+00 8.02D-01. 12 vectors produced by pass 2 Test12= 4.52D-14 6.67D-09 XBig12= 1.44D-01 6.95D-02. 12 vectors produced by pass 3 Test12= 4.52D-14 6.67D-09 XBig12= 3.55D-03 1.31D-02. 12 vectors produced by pass 4 Test12= 4.52D-14 6.67D-09 XBig12= 9.91D-05 1.69D-03. 12 vectors produced by pass 5 Test12= 4.52D-14 6.67D-09 XBig12= 1.81D-06 2.63D-04. 12 vectors produced by pass 6 Test12= 4.52D-14 6.67D-09 XBig12= 5.30D-08 4.04D-05. 12 vectors produced by pass 7 Test12= 4.52D-14 6.67D-09 XBig12= 5.58D-10 4.19D-06. 8 vectors produced by pass 8 Test12= 4.52D-14 6.67D-09 XBig12= 1.01D-11 5.48D-07. 4 vectors produced by pass 9 Test12= 4.52D-14 6.67D-09 XBig12= 1.67D-13 6.14D-08. 2 vectors produced by pass 10 Test12= 4.52D-14 6.67D-09 XBig12= 2.60D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 110 with 12 vectors. End of Minotr F.D. properties file 721 does not exist. 0.3291235270e-01 0.1415765963e+00 0.2944433605e-01 -0.1746926706e+00 -0.7215426095e+00 -0.1603339706e+00 0.1551730186e+01 -0.1056569251e+01 -0.76998057536686e+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=2.05D-03 Max=8.11D-02 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=4.43D-04 Max=1.01D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.04D-04 Max=7.66D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=6.46D-05 Max=1.43D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.13D-05 Max=6.45D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=9.32D-06 Max=4.34D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.55D-06 Max=1.90D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.14D-06 Max=6.76D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.69D-07 Max=8.42D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.01D-07 Max=3.35D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=7.11D-08 Max=1.67D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.09D-08 Max=5.17D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=4.43D-09 Max=9.89D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=9.29D-10 Max=1.69D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.34D-10 Max=3.72D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=8.53D-11 Max=1.63D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=2.77D-11 Max=4.66D-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 41.531 3.942 63.063 0.000 0.000 45.222 33.443 1.098 36.453 -0.000 -0.000 35.429 1 2 Al F 27 19 1.49573 0.06019 871.73293 126.62843 311.05599 45.18417 290.77881 42.23870 2 3 4 0.218081 -0.115550 -0.217602 -0.016982 0.327158 0.886545 -0.201099 -0.211608 -0.668943 PT6649.200S 2021-04-29T10:01:28.000 -58.71439 -26.48496 -26.41693 -8.71246 -6.46229 -6.43698 -6.43690 -5.12589 -3.43986 -3.43650 -3.43588 -2.98758 -2.98105 -2.98097 -2.96137 -2.96137 -1.77662 -1.70521 -1.32682 -0.94370 -0.88249 -0.85405 -0.83767 -0.78267 -0.78253 -0.74297 -0.72983 -0.72915 -0.53384 -0.11482 -0.04276 -0.03044 0.06601 0.07041 0.07977 0.09351 0.09483 0.10536 0.11669 0.11703 0.11955 0.15984 0.16683 0.17801 0.18032 0.18637 0.22444 0.32109 0.34781 0.47511 0.57347 0.63441 0.66141 0.69546 0.70083 0.70242 0.72207 0.72587 0.75141 0.75427 0.78656 0.80208 0.81071 0.81787 0.85524 0.85944 0.86713 0.87679 0.87941 0.87973 0.90463 0.93747 0.99173 1.06769 1.09244 1.13898 1.21634 1.30128 1.31738 1.41815 1.42287 1.43119 1.43683 1.48450 1.50109 1.93837 1.97763 2.10091 2.14102 2.17776 2.23897 2.25643 2.41146 2.47802 2.52570 2.61155 2.67643 2.81922 3.33601 3.33652 3.33662 3.34993 3.35203 3.35211 3.44928 3.56089 3.59769 3.60465 3.65937 3.84647 3.99061 4.17039 4.28407 4.78255 7.17245 7.18263 7.18303 7.18741 7.19563 7.19582 7.21663 7.24479 7.24807 7.25515 7.25776 7.26005 7.26019 7.27152 7.63139 8.69092 8.72866 8.77995 8.79714 8.87055 8.93267 8.97916 9.02137 9.06561 9.14925 9.65427 9.88540 10.11125 34.35342 34.35729 34.42478 44.95584 58.37614 58.45277 108.99067 -58.70687 -26.47349 -26.41442 -8.70247 -6.43671 -6.43492 -6.43485 -5.11131 -3.43080 -3.43006 -3.42471 -2.97376 -2.97026 -2.97018 -2.96053 -2.96053 -1.74511 -1.69716 -1.23439 -0.88854 -0.84382 -0.82976 -0.81746 -0.78237 -0.77717 -0.71059 -0.70983 -0.31040 -0.14944 -0.06593 -0.00991 -0.00431 0.09299 0.09689 0.11016 0.11360 0.11804 0.12760 0.13250 0.14590 0.16505 0.17640 0.19486 0.19865 0.20548 0.22139 0.25722 0.34686 0.37131 0.50406 0.58755 0.65011 0.67438 0.70620 0.72015 0.72101 0.74165 0.74214 0.76918 0.77772 0.81211 0.82002 0.82984 0.84201 0.87933 0.87967 0.88140 0.88852 0.89414 0.89801 0.93168 0.96329 1.00228 1.07789 1.12230 1.15893 1.23047 1.30787 1.32334 1.42464 1.42802 1.46952 1.47420 1.51957 1.54747 1.95333 2.01082 2.10536 2.14850 2.18624 2.24618 2.25915 2.41821 2.48872 2.52935 2.61702 2.68471 2.82452 3.34195 3.34211 3.34438 3.35215 3.35226 3.35840 3.45987 3.56635 3.59836 3.61436 3.66668 3.86616 3.99770 4.18082 4.29067 4.79514 7.18078 7.19022 7.19088 7.19468 7.19929 7.19934 7.22597 7.24767 7.25041 7.25812 7.25969 7.26021 7.26049 7.27526 7.64581 8.70361 8.73711 8.78869 8.80092 8.88296 8.95096 8.98346 9.03052 9.07685 9.15890 9.65880 9.89545 10.11635 34.35447 34.35844 34.43808 44.95953 58.38256 58.45534 108.99101 3-A'. 0.0 0.0 1.0 0.8236 -0.5672 -0.0 0.5672 0.8236 0.0 -0.2954 -0.2583 0.5536 -41.094 -35.938 77.033 -14.663 -12.824 27.487 -13.708 -11.988 25.695 1 Al 27 0.0 0.0 1.0 -0.5043 0.8635 -0.0 0.8635 0.5043 0.0 -0.2011 -0.1387 0.3398 -100.997 -69.637 170.634 -36.038 -24.848 60.887 -33.689 -23.229 56.918 2 F 19 -0.2118 31.475 11.231 10.499 0.9211 -0.3892 -0.0000 0.4234 -62.926 -22.453 -20.990 0.3892 0.9211 0.0000 -7.3768 -2.1645 -0.0011 -0.0007 0.0013 2.4397 33.4268 105.0147 214.9681 1 2 3 4 5 6 A'|A"|A'|A'|A'|A' 33.4163 105.0134 214.9681 285.4615 618.7932 861.0316 23.4641 21.7255 25.0845 19.9460 21.6623 21.6850 0.0154 0.1412 0.6830 0.9576 4.8870 9.4721 5.2786 17.6523 5.2566 74.6923 370.2115 94.1026 0.03 0.24 -0.00 -0.09 0.86 0.00 0.07 -0.18 -0.00 -0.40 0.03 0.00 0.00 -0.00 -0.56 0.00 -0.00 0.40 -0.00 0.00 -0.05 0.00 0.00 0.73 0.05 0.57 0.00 0.21 -0.35 -0.00 -0.06 -0.16 0.00 0.17 0.67 -0.00 -0.18 -0.20 -0.00 -0.32 0.36 0.00 -0.03 -0.05 -0.00 0.79 0.25 0.00 0.18 -0.55 0.00 0.09 0.03 -0.00 0.00 0.00 0.00 -0.35 0.73 -0.00 -0.57 -0.10 -0.00 0.80 0.16 -0.00 -0.00 -0.00 -0.00 0.03 -0.00 -0.00 13 9 54 9 298.150 1.00000 1 2 3 4 13 9 54 9 26.98154 18.99840 131.90420 18.99840 196.88255 196.38127 1724.65404 1921.03531 -0.05083 0.99871 0.0 0.99871 0.05083 0.0 -0.0 0.0 1.0 asymmetric 1 0.44105 0.05022 0.04509 9.18999 1.04644 0.93946 12672.5 48.08 151.09 309.29 410.72 890.31 1238.83 0.004827 0.010443 0.011387 -0.028973 -769.975749 -769.970132 -769.969188 -770.009548 6.553 14.956 84.945 0.000 0.000 2.183 0.889 2.981 41.737 0.889 2.981 27.967 4.776 8.995 13.058 1 0.594 1.983 5.616 2 0.605 1.945 3.359 3 0.645 1.818 2.001 4 0.683 1.701 1.501 5 0.979 0.992 0.418 0.212080e+14 13.326499 30.685399 0.352074e+16 15.546633 35.797446 0.225475e+00 -0.646901 -1.489545 1 0.619458e+01 0.792012 1.823675 2 0.195236e+01 0.290559 0.669038 3 0.922074e+00 -0.035234 -0.081130 4 0.671556e+00 -0.172918 -0.398158 5 0.236633e+00 -0.625925 -1.441247 0.374311e+02 1.573233 3.622503 1 0.671473e+01 0.827029 1.904304 2 0.251537e+01 0.400601 0.922418 3 0.154891e+01 0.190027 0.437554 4 0.133725e+01 0.126213 0.290615 5 0.105317e+01 0.022498 0.051803 0.300000e+01 0.477121 1.098612 0.108584e+09 8.035765 18.503032 0.288745e+06 5.460514 12.573299 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5911 -0.3812 0.0000 1.6361 -47.7561 -19.1739 -40.6578 6.1530 0.0000 0.0000 -11.8935 16.6887 -4.7952 6.1530 0.0000 0.0000 -0.7887 9.1650 0.0000 -9.4424 23.7836 0.0000 0.3374 7.8721 0.0000 0.0000 -145.2837 -686.2495 -42.5339 19.7850 0.0000 34.1456 0.0000 0.0000 0.0000 -180.5712 -30.3491 -130.4466 0.0000 0.0000 4.3669 (A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|Beta|Orbitals: (A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A') (A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A') (A')|(A')|(A')|(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 3-A' -768.9240061 -769.9805754 -768.9267892 -769.9820582 2.011352 2.000707 2.00006 1.138E-9 1.048E-4 0.0048267 0.0104431 CS [SG(Al1F2Xe1)] 0.2534179 -0.6239982 0. 2.1416297 -0.1075265 0. 0.4245807 1.341085 0. 0. 0. 0.6697637 -0.537294 0.1820389 0. -0.0920651 -0.7841006 0. 0. 0. -0.2429585 1.5559875 -0.2182844 0. -0.3110791 0.8547796 0. 0. 0. 0.7418995 -2.1603231 0.143772 0. -0.0214365 -0.411764 0. 0. 0. -0.1687046 62.8418127|-4.499982|41.7524187|0.|0.|45.2218126 0.000157685 -0.000064674 -0.000000000 -0.000022592 0.000132074 -0.000000000 0.000122733 -0.000055760 -0.000000000 -0.000257826 -0.000011639 -0.000000000 196.27134439999998 AuxInfo=1/1/N:1;4,3;2/rA:4nAl2FXeF2/rB:s1;;s1s3;/rC:2.6684,-.3516,0;2.3805,1.2653,0;-1.105,-.0059,0;1.0808,-1.069,0;/R:/0/N:1,2,4,3/CRV:1.2,3.2