Gaussian 16 GINC-NODE15 CERPA Def2-TZVP EM64L-G16RevB.01 4-May-2021 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 7 7 CS[SG(BF2Xe2)] CS[SG(BF2Xe2)] RMP2-FC Gen FOpt # opt freq MP2/gen pseudo=read 311.39380639999996 1 1 AuxInfo=1/0/N:5,1,4,3,2/rA:5nFXeXeFB/rB:;s2;s2;s1s2s3;/rC:-.5478,2.299,0;1.8033,-.0036,0;-2.2288,-.2941,0;3.6011,-.8712,0;-.1718,1.1027,0; g16 /LUSTRE/software/intel/g16/l1.exe "/scratch/cerpa/F2Xe2B-1-8435593.kukulcan/Gau-18080.inp" -scrdir="/scratch/cerpa/F2Xe2B-1-8435593.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 Berny optimization. R1 R2 R3 R4 1 2 2 3 5 4 5 5 1.2541 1.9962 2.2638 2.4864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 1 1 2 5 5 5 2 3 3 136.7004 106.7297 116.5698 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A4 A5 4 4 2 2 5 5 3 3 -1 -2 183.4873 estimate D2E/DX2|estimate D2E/DX2 180.0 D1 1 5 3 2 180.0 estimate|D2E/DX2 Berny optimization. local minimum Step number 8 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00230 0.02053 0.05447 0.08560 0.16051 0.18582 0.19671 0.78935 -2.29730959e-07 R1 R2 R3 R4 A1 A2 A3 A4 A5 D1 2.37702 3.78720 4.22311 4.66449 2.42470 1.86851 1.98998 3.17390 3.14159 3.14159 0.00007 -0.00001 -0.00001 0.00000 0.00007 -0.00013 0.00006 -0.00000 0.00000 -0.00000 -0.00009 -0.00007 -0.00033 0.00172 0.00080 -0.00092 0.00012 0.00009 -0.00000 -0.00000 0.00010 -0.00008 0.00010 -0.00022 0.00028 -0.00029 0.00001 -0.00009 0.00000 -0.00000 0.00000 -0.00014 -0.00024 0.00151 0.00108 -0.00121 0.00013 -0.00000 0.00000 0.00000 2.37702 3.78706 4.22287 4.66599 2.42578 1.86729 1.99011 3.17389 3.14159 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000132 0.000056 0.001130 0.000634 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.112116e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 1 2 2 3 5 4 5 5 1.2579 2.0041 2.2348 2.4683 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 1 1 2 5 5 5 2 3 3 138.9249 107.0575 114.0176 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001 A4 A5 4 4 2 2 5 5 3 3 -1 -2 181.8508 -DE/DX = 0.0|-DE/DX = 0.0 180.0 1 (5D, 7F) 1 9 No pseudopotential on this center. 2 54 26 F and up 2 2 2 2 20.8815570 20.7834430 5.2533890 5.3611880 -23.08929500 -30.07447500 -0.28822700 -0.38692400 0.00000000 0.00000000 0.00000000 0.00000000 S - F 2 2 2 2 2 2 2 40.0051840 17.8122140 9.3041500 20.8815570 20.7834430 5.2533890 5.3611880 49.99796200 281.01330300 61.53825500 23.08929500 30.07447500 0.28822700 0.38692400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - F 2 2 2 2 2 2 2 2 15.7017720 15.2586080 9.2921840 8.5590030 20.8815570 20.7834430 5.2533890 5.3611880 67.43914200 134.87471100 14.66330000 29.35473000 23.08929500 30.07447500 0.28822700 0.38692400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - F 2 2 2 2 2 2 2 2 2 2 15.1856000 14.2845000 7.1218890 6.9919630 0.6239460 0.6472840 20.8815570 20.7834430 5.2533890 5.3611880 35.43690800 53.19577200 9.04623200 13.22368100 0.08485300 0.04415500 23.08929500 30.07447500 0.28822700 0.38692400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3 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. 5 5 No pseudopotential on this center. 5 5 5 1.00e+00 60 F 0 0 0 0 0 311.39380639999996 AuxInfo=1/0/N:5,1,4,3,2/rA:5nFXeXeFB/rB:;s2;s2;s1s2s3;/rC:-.5479,2.299,0;1.8033,-.0036,0;-2.2288,-.2941,0;3.6011,-.8713,0;-.1718,1.1027,0; 0.000000 3.290906 0.000000 3.090305 4.042563 0.000000 5.221553 1.996211 5.858370 0.000000 1.254093 2.263828 2.486377 4.258075 0.000000 BF2Xe2(1+) CS 2 CS 2 C1 1 0 0 0 0 0 311.39380639999996 AuxInfo=1/0/N:5,1,4,3,2/rA:5nFXeXeFB/rB:;s2;s2;s1s2s3;/rC:.1534,2.3481,0;-1.7424,-.3419,0;2.2757,.1019,0;-3.3535,-1.5206,0;0,1.1034,0; 3.6192246 0.3781146 0.3423482 -26.59751 -26.37037 -8.68999 -8.64758 -8.01349 -6.43294 -6.41805 -6.41762 -6.38377 -6.38001 -6.37966 -2.96719 -2.95936 -2.95892 -2.94243 -2.94243 -2.91469 -2.91310 -2.91274 -2.90856 -2.90855 -1.92087 -1.65064 -1.27877 -1.25749 -1.07102 -0.97584 -0.96271 -0.87276 -0.76652 -0.76466 -0.74297 -0.69071 -0.68992 -0.67298 -0.67117 -0.60708 -0.17048 -0.14955 -0.06595 -0.03211 -0.00139 0.01464 0.04282 0.08998 0.10012 0.10309 0.10976 0.11149 0.12726 0.13805 0.14685 0.15988 0.16089 0.17248 0.18937 0.25005 0.27461 0.30565 0.34544 0.36868 0.42668 0.44815 0.53091 0.53250 0.58078 0.59653 0.61513 0.64437 0.67994 0.69859 0.70946 0.71306 0.77720 0.82664 0.83517 0.88237 0.88978 0.89008 0.89529 0.89565 0.91209 0.91531 0.91650 0.92996 0.96186 0.96733 0.99442 1.01816 1.07558 1.11172 1.14310 1.25896 1.31612 1.32619 1.34257 1.35553 1.40873 1.43679 1.44051 1.44790 1.46681 1.47873 1.51867 1.52483 1.54995 1.56352 1.58032 1.63290 1.66593 1.69301 1.72192 1.84185 1.85114 1.86296 1.90449 1.92332 1.98014 1.99748 2.16986 2.17886 2.18077 2.27449 2.29467 2.31090 2.37356 2.38868 2.52540 2.67130 2.90097 2.91858 2.98295 3.37035 3.37079 3.37616 3.38276 3.39851 3.39874 3.40717 3.41170 3.47716 3.48257 3.51109 3.51274 3.51739 3.61933 3.63386 3.67228 3.73820 3.85952 4.07146 4.16347 4.44046 4.60744 4.98760 5.18842 7.10333 7.10480 7.21452 7.23419 7.29758 7.29760 7.30935 7.31014 7.31736 7.31736 7.35919 7.37003 7.45643 7.50180 8.69012 8.70736 8.78510 8.78516 8.87572 8.87747 9.12663 9.16208 9.21216 9.30293 14.82604 34.39562 34.41019 34.42156 34.43759 34.56781 34.65373 45.15388 45.31121 58.42859 58.77326 109.05734 109.07373 1-A'. 5.1465 3.2584 -0.0000 6.0912 -59.1011 -65.4381 -62.3341 -7.0070 0.0000 0.0000 3.1900 -3.1470 -0.0430 -7.0070 0.0000 0.0000 92.2353 -2.1836 -0.0000 15.6348 23.4935 -0.0000 2.0511 -1.6378 -0.0000 -0.0000 -1697.3838 -354.2209 -65.7106 -249.7610 0.0000 -166.9092 0.0000 0.0000 0.0000 -371.5549 -277.0782 -66.0062 0.0000 0.0000 -47.4925 0 0 0 0 0 311.39380639999996 AuxInfo=1/0/N:5,1,4,3,2/rA:5nFXeXeFB/rB:;s2;s2;s1s2s3;/rC:-.5734,2.3188,0;1.7824,.0243,0;-2.1485,-.3298,0;3.5545,-.9116,0;-.159,1.1312,0; 0.000000 3.288562 0.000000 3.081627 3.946805 0.000000 5.241715 2.004101 5.732632 0.000000 1.257866 2.234773 2.468339 4.238323 0.000000 BF2Xe2(1+) CS 2 CS 2 C1 1 0 0 0 0 0 311.39380639999996 AuxInfo=1/0/N:5,1,4,3,2/rA:5nFXeXeFB/rB:;s2;s2;s1s2s3;/rC:.1913,2.3795,0;-1.7075,-.3055,0;2.2222,.0618,0;-3.2797,-1.5484,0;0,1.1363,0; 3.4530329 0.3965486 0.3556998 = 6.06D-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")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A') 0.5512131073e-01 0.2460335347e+00 0.5512131073e-01 -0.2776387882e+00 -0.1112840687e+01 -0.2776387882e+00 0.1164592700e+01 -0.1668118264e+01 -0.88146254014373e+03 IDoAtm=11111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=264138291. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.73D-03 Max=1.19D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.50D-03 Max=4.27D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=5.42D-04 Max=9.20D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.63D-04 Max=2.76D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=5.75D-05 Max=1.05D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.10D-05 Max=5.53D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.27D-06 Max=1.16D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.61D-06 Max=3.83D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.03D-07 Max=1.51D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.75D-07 Max=3.58D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.24D-08 Max=1.17D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.77D-08 Max=2.58D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=7.22D-09 Max=1.44D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.83D-09 Max=3.73D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=4.06D-10 Max=7.08D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=9.88D-11 Max=2.50D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=3.48D-11 Max=5.96D-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 5 9 54 54 9 5 -0.001947366 0.003616224 -0.000000000 -0.005555264 0.002959751 -0.000000000 0.001343684 0.000255620 0.000000000 0.001699549 -0.001425000 0.000000000 0.004459397 -0.005406595 0.000000000 0.005555264 0.002737369 0.5520899170e-01 0.2461320567e+00 0.5520899170e-01 -0.2778400294e+00 -0.1113249649e+01 -0.2778400294e+00 0.1164710282e+01 -0.1668929708e+01 -0.88145656947176e+03 IDoAtm=11111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=264138291. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.74D-03 Max=1.13D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.50D-03 Max=4.42D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=5.43D-04 Max=9.62D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.62D-04 Max=3.40D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=5.80D-05 Max=9.88D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.16D-05 Max=5.03D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.58D-06 Max=1.22D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.65D-06 Max=3.96D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.52D-07 Max=1.45D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.84D-07 Max=3.50D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.72D-08 Max=1.14D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.98D-08 Max=5.92D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=7.68D-09 Max=1.32D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=2.05D-09 Max=3.91D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=6.01D-10 Max=2.03D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.30D-10 Max=2.00D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=4.37D-11 Max=7.51D-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. 0.5522538101e-01 0.2456368939e+00 0.5522538101e-01 -0.2779286448e+00 -0.1113164140e+01 -0.2779286448e+00 0.1164511767e+01 -0.1669021430e+01 -0.88146279117042e+03 IDoAtm=11111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=264138291. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.75D-03 Max=1.24D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.51D-03 Max=4.32D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=5.42D-04 Max=9.86D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.61D-04 Max=2.76D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=5.68D-05 Max=1.05D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.10D-05 Max=5.43D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.26D-06 Max=1.15D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.54D-06 Max=3.55D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.86D-07 Max=1.38D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.66D-07 Max=3.40D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.95D-08 Max=1.11D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.72D-08 Max=2.88D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=6.96D-09 Max=1.22D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.71D-09 Max=3.61D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.77D-10 Max=6.70D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=8.38D-11 Max=2.37D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=2.78D-11 Max=5.15D-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. 0.5523339020e-01 0.2455448405e+00 0.5523339020e-01 -0.2779725633e+00 -0.1113212612e+01 -0.2779725633e+00 0.1164479120e+01 -0.1669157739e+01 -0.88146281390448e+03 IDoAtm=11111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=264138291. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.74D-03 Max=1.24D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.50D-03 Max=4.33D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=5.41D-04 Max=9.89D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.61D-04 Max=2.77D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=5.67D-05 Max=1.06D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.10D-05 Max=5.44D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.26D-06 Max=1.12D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.53D-06 Max=3.46D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.82D-07 Max=1.35D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.64D-07 Max=3.32D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.90D-08 Max=1.08D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.72D-08 Max=3.06D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=6.91D-09 Max=1.22D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.69D-09 Max=3.55D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.80D-10 Max=7.42D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=8.39D-11 Max=2.25D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=2.84D-11 Max=5.66D-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. 0.5523610511e-01 0.2455355632e+00 0.5523610511e-01 -0.2779852329e+00 -0.1113245107e+01 -0.2779852329e+00 0.1164477468e+01 -0.1669215573e+01 -0.88146282513831e+03 IDoAtm=11111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=264138291. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.74D-03 Max=1.23D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.50D-03 Max=4.30D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=5.40D-04 Max=9.88D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.61D-04 Max=2.78D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=5.66D-05 Max=1.07D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.10D-05 Max=5.47D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.25D-06 Max=1.08D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.53D-06 Max=3.42D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.80D-07 Max=1.33D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.64D-07 Max=3.30D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.90D-08 Max=1.07D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.72D-08 Max=3.14D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=6.92D-09 Max=1.22D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.69D-09 Max=3.52D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.84D-10 Max=8.39D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=8.52D-11 Max=2.15D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=2.94D-11 Max=6.19D-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. 0.5523009537e-01 0.2455458926e+00 0.5523009537e-01 -0.2779667371e+00 -0.1113209495e+01 -0.2779667371e+00 0.1164476742e+01 -0.1669142969e+01 -0.88146282976728e+03 IDoAtm=11111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=264138291. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.74D-03 Max=1.22D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.50D-03 Max=4.27D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=5.40D-04 Max=9.85D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.61D-04 Max=2.79D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=5.66D-05 Max=1.07D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.10D-05 Max=5.49D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.25D-06 Max=1.07D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.53D-06 Max=3.42D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.81D-07 Max=1.34D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.65D-07 Max=3.30D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.93D-08 Max=1.07D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.73D-08 Max=3.16D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=6.94D-09 Max=1.22D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.69D-09 Max=3.50D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.85D-10 Max=8.54D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=8.55D-11 Max=2.11D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=2.96D-11 Max=6.35D-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. 0.5522185905e-01 0.2455421052e+00 0.5522185905e-01 -0.2779428328e+00 -0.1113148170e+01 -0.2779428328e+00 0.1164468043e+01 -0.1669033835e+01 -0.88146283238914e+03 IDoAtm=11111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=264138291. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.73D-03 Max=1.21D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.50D-03 Max=4.23D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=5.39D-04 Max=9.82D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.61D-04 Max=2.80D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=5.66D-05 Max=1.08D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.10D-05 Max=5.52D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.26D-06 Max=1.07D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.54D-06 Max=3.42D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.83D-07 Max=1.33D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.66D-07 Max=3.30D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.95D-08 Max=1.07D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.73D-08 Max=3.18D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=6.96D-09 Max=1.22D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.70D-09 Max=3.48D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.86D-10 Max=8.70D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=8.57D-11 Max=2.06D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=2.97D-11 Max=6.53D-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. 9 -879.793844776 0.5521833740e-01 0.2455355375e+00 0.5521833740e-01 -0.2779334443e+00 -0.1113121285e+01 -0.2779334443e+00 0.1164462199e+01 -0.1668988174e+01 -0.88146283295028e+03 IDoAtm=11111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=264138291. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.73D-03 Max=1.21D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.50D-03 Max=4.22D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=5.39D-04 Max=9.82D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.61D-04 Max=2.80D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=5.67D-05 Max=1.08D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.10D-05 Max=5.53D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.27D-06 Max=1.07D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.54D-06 Max=3.42D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.84D-07 Max=1.33D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.66D-07 Max=3.29D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.96D-08 Max=1.06D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.73D-08 Max=3.19D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=6.96D-09 Max=1.22D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.70D-09 Max=3.46D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.87D-10 Max=8.79D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=8.57D-11 Max=2.03D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=2.98D-11 Max=6.63D-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. PT2766.300S Tue May 4 20:52:54 2021 1-A'. Mulliken charges: 1 1 2 3 4 5 F Xe Xe F B -0.128727 0.885310 0.375680 -0.523962 0.391700 1.00000 -26.59816 -26.36358 -8.69034 -8.65143 -8.01666 -6.43312 -6.41856 -6.41805 -6.38766 -6.38383 -6.38347 -2.96744 -2.95968 -2.95916 -2.94302 -2.94302 -2.91862 -2.91699 -2.91661 -2.91235 -2.91234 -1.92022 -1.64402 -1.28276 -1.26117 -1.07074 -0.97603 -0.96278 -0.87665 -0.76462 -0.76090 -0.74359 -0.69433 -0.69352 -0.67196 -0.66921 -0.60843 -0.16642 -0.15228 -0.06954 -0.03212 -0.00068 0.01422 0.04021 0.08670 0.09511 0.09840 0.10752 0.10887 0.12477 0.13686 0.14527 0.15986 0.16453 0.17597 0.18649 0.24941 0.27432 0.31437 0.34652 0.37017 0.42711 0.44629 0.53501 0.53616 0.57866 0.59713 0.61530 0.64491 0.67949 0.69940 0.71235 0.71393 0.77702 0.82642 0.83725 0.88137 0.88798 0.89015 0.89426 0.89488 0.90857 0.91187 0.91291 0.92801 0.96250 0.96536 1.00004 1.01466 1.08189 1.12079 1.14083 1.26179 1.32122 1.32544 1.34289 1.35867 1.41674 1.43350 1.43617 1.44506 1.46623 1.47625 1.51471 1.51821 1.54448 1.56675 1.57869 1.64157 1.66748 1.69835 1.72067 1.84012 1.85078 1.86392 1.90812 1.92040 1.98098 2.00005 2.17424 2.18377 2.18529 2.28610 2.29781 2.31526 2.37472 2.39592 2.54342 2.67083 2.89885 2.91647 2.99422 3.36976 3.37018 3.37614 3.38391 3.39479 3.39507 3.40508 3.41102 3.47812 3.49140 3.51375 3.51965 3.51991 3.62268 3.63910 3.67695 3.74269 3.86494 4.07362 4.16367 4.45658 4.60010 4.98820 5.19057 7.10304 7.10446 7.21375 7.23291 7.30373 7.30375 7.31486 7.31589 7.32298 7.32298 7.36059 7.37550 7.45932 7.50634 8.68857 8.70525 8.79091 8.79099 8.87995 8.88188 9.12403 9.16249 9.21472 9.29912 14.83770 34.39626 34.41177 34.41826 34.43513 34.56653 34.66357 45.15357 45.31508 58.43434 58.77246 109.05788 109.07024 1-A'. Mulliken charges: 1 1 2 3 4 5 F Xe Xe F B -0.131565 0.891614 0.387905 -0.536683 0.388729 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.2884 3.4756 -0.0000 6.3283 -59.5182 -65.7026 -62.2719 -7.8857 0.0000 0.0000 2.9794 -3.2051 0.2257 -7.8857 0.0000 0.0000 89.4927 -1.3815 -0.0000 16.7234 23.6185 -0.0000 2.1333 -1.6228 -0.0000 -0.0000 -1626.5191 -360.4152 -65.5253 -240.5043 0.0000 -158.1823 0.0000 -0.0000 -0.0000 -362.7244 -265.7890 -66.6926 0.0000 0.0000 -43.8990 (A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A') (A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A') (A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A') (A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(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' -879.7938448 -881.462833 5.577E-9 5.101E-5 CS [SG(B1F2Xe2)] -1.9773809 0.8996409 0. -0.000102551 0.000033791 -0.000000000 -0.000004758 0.000000574 -0.000000000 -0.000027457 0.000031327 -0.000000000 -0.000008743 0.000004479 -0.000000000 0.000143508 -0.000070171 0.000000000 311.39380639999996 AuxInfo=1/0/N:5,1,4,3,2/rA:5nFXeXeFB/rB:;s2;s2;s1s2s3;/rC:-.5734,2.3188,0;1.7824,.0243,0;-2.1485,-.3298,0;3.5545,-.9116,0;-.159,1.1312,0; Gaussian 16 GINC-NODE15 CERPA Def2-TZVP EM64L-G16RevB.01 7 CS[SG(BF2Xe2)] RMP2-FC Gen Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(FC)/ChkBas Freq 0 0 0 0 0 311.39380639999996 AuxInfo=1/0/N:5,1,4,3,2/rA:5nFXeXeFB/rB:;s2;s2;s1s2s3;/rC:-.5734,2.3188,0;1.7824,.0243,0;-2.1485,-.3298,0;3.5545,-.9116,0;-.159,1.1312,0; Def2-TZVP Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 1 2 2 3 5 4 5 5 1.2579 2.0041 2.2348 2.4683 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 1 1 2 5 5 5 2 3 3 138.9249 107.0575 114.0176 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A4 A5 4 4 2 2 5 5 3 3 -1 -2 181.8508 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.0 D1 1 5 3 2 180.0 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. 0.01942 0.02324 0.05492 0.06277 0.07959 0.10697 0.16824 0.18089 0.60774 Angle between quadratic step and forces= 38.45 degrees. 1 2 0.00076837 0.00000047 0.00000046 0.00000000 R1 R2 R3 R4 A1 A2 A3 A4 A5 D1 2.37702 3.78720 4.22311 4.66449 2.42470 1.86851 1.98998 3.17390 3.14159 3.14159 0.00007 -0.00001 -0.00001 0.00000 0.00007 -0.00013 0.00006 -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 0.00009 -0.00018 -0.00024 0.00119 0.00114 -0.00147 0.00032 -0.00002 0.00000 -0.00000 0.00009 -0.00018 -0.00024 0.00119 0.00114 -0.00147 0.00032 -0.00002 0.00000 0.00000 2.37711 3.78702 4.22287 4.66568 2.42584 1.86704 1.99031 3.17388 3.14159 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000132 0.000056 0.001376 0.000769 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.556336e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 1 2 2 3 5 4 5 5 1.2579 2.0041 2.2348 2.4683 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 1 1 2 5 5 5 2 3 3 138.9249 107.0575 114.0176 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001 A4 A5 4 4 2 2 5 5 3 3 -1 -2 181.8508 -DE/DX = 0.0|-DE/DX = 0.0 180.0 1 0.000000 3.288562 0.000000 3.081627 3.946805 0.000000 5.241715 2.004101 5.732632 0.000000 1.257866 2.234773 2.468339 4.238323 0.000000 BF2Xe2(1+) CS 2 CS 2 C1 1 0 0 0 0 0 311.39380639999996 AuxInfo=1/0/N:5,1,4,3,2/rA:5nFXeXeFB/rB:;s2;s2;s1s2s3;/rC:.1913,2.3795,0;-1.7075,-.3055,0;2.2222,.0618,0;-3.2797,-1.5484,0;0,1.1363,0; 3.4530329 0.3965486 0.3556998 (A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A') (A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(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 -879.793844776 0.5521833616e-01 0.2455355335e+00 0.5521833616e-01 -0.2779334429e+00 -0.1113121280e+01 -0.2779334429e+00 0.1164462196e+01 -0.1668988166e+01 -0.88146283294241e+03 IDoAtm=11111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=264138291. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 18. 15 vectors produced by pass 0 Test12= 3.21D-14 5.56D-09 XBig12= 4.02D+01 4.92D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 3.21D-14 5.56D-09 XBig12= 2.36D+00 2.71D-01. 15 vectors produced by pass 2 Test12= 3.21D-14 5.56D-09 XBig12= 1.22D-01 7.69D-02. 15 vectors produced by pass 3 Test12= 3.21D-14 5.56D-09 XBig12= 4.90D-03 1.79D-02. 15 vectors produced by pass 4 Test12= 3.21D-14 5.56D-09 XBig12= 1.22D-04 2.99D-03. 15 vectors produced by pass 5 Test12= 3.21D-14 5.56D-09 XBig12= 1.43D-06 1.96D-04. 15 vectors produced by pass 6 Test12= 3.21D-14 5.56D-09 XBig12= 1.44D-08 2.31D-05. 11 vectors produced by pass 7 Test12= 3.21D-14 5.56D-09 XBig12= 1.34D-10 2.25D-06. 6 vectors produced by pass 8 Test12= 3.21D-14 5.56D-09 XBig12= 1.11D-12 1.79D-07. 3 vectors produced by pass 9 Test12= 3.21D-14 5.56D-09 XBig12= 1.04D-14 1.89D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 125 with 15 vectors. End of Minotr F.D. properties file 721 does not exist. 0.5521833616e-01 0.2455355335e+00 0.5521833616e-01 -0.2779334429e+00 -0.1113121280e+01 -0.2779334429e+00 0.1646798230e+01 -0.1668988166e+01 -0.88146283294241e+03 IDoAtm=11111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.73D-03 Max=1.21D-01 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=1.50D-03 Max=4.22D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=5.39D-04 Max=9.82D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.61D-04 Max=2.80D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=5.67D-05 Max=1.08D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.10D-05 Max=5.53D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.27D-06 Max=1.07D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.54D-06 Max=3.42D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.84D-07 Max=1.33D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.66D-07 Max=3.29D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.96D-08 Max=1.06D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.73D-08 Max=3.19D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=6.96D-09 Max=1.22D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.70D-09 Max=3.46D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.87D-10 Max=8.79D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=8.57D-11 Max=2.03D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=2.98D-11 Max=6.63D-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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 PT10106.500S Tue May 4 21:15:08 2021 -26.59816 -26.36358 -8.69034 -8.65143 -8.01665 -6.43312 -6.41856 -6.41805 -6.38766 -6.38383 -6.38347 -2.96744 -2.95968 -2.95916 -2.94302 -2.94302 -2.91862 -2.91699 -2.91661 -2.91235 -2.91234 -1.92022 -1.64402 -1.28276 -1.26117 -1.07074 -0.97603 -0.96278 -0.87665 -0.76462 -0.76090 -0.74359 -0.69433 -0.69352 -0.67196 -0.66921 -0.60843 -0.16642 -0.15228 -0.06954 -0.03212 -0.00068 0.01422 0.04021 0.08670 0.09511 0.09840 0.10752 0.10887 0.12477 0.13686 0.14527 0.15986 0.16453 0.17597 0.18649 0.24941 0.27432 0.31437 0.34652 0.37017 0.42711 0.44629 0.53501 0.53616 0.57866 0.59713 0.61530 0.64491 0.67949 0.69940 0.71235 0.71393 0.77702 0.82642 0.83725 0.88137 0.88798 0.89015 0.89426 0.89488 0.90857 0.91187 0.91291 0.92801 0.96250 0.96536 1.00004 1.01466 1.08189 1.12079 1.14083 1.26179 1.32122 1.32544 1.34289 1.35867 1.41674 1.43350 1.43617 1.44506 1.46623 1.47625 1.51471 1.51821 1.54448 1.56675 1.57869 1.64157 1.66748 1.69835 1.72067 1.84012 1.85078 1.86392 1.90812 1.92040 1.98098 2.00005 2.17424 2.18377 2.18529 2.28610 2.29781 2.31526 2.37472 2.39592 2.54342 2.67083 2.89885 2.91647 2.99422 3.36976 3.37018 3.37614 3.38391 3.39479 3.39507 3.40508 3.41102 3.47812 3.49140 3.51375 3.51965 3.51991 3.62268 3.63910 3.67695 3.74269 3.86494 4.07362 4.16367 4.45658 4.60010 4.98820 5.19057 7.10304 7.10446 7.21375 7.23291 7.30373 7.30375 7.31486 7.31589 7.32298 7.32298 7.36059 7.37550 7.45932 7.50634 8.68857 8.70525 8.79091 8.79099 8.87995 8.88188 9.12403 9.16249 9.21472 9.29912 14.83770 34.39626 34.41177 34.41826 34.43513 34.56653 34.66357 45.15357 45.31508 58.43434 58.77246 109.05788 109.07024 1-A'. Mulliken charges: 1 1 2 3 4 5 F Xe Xe F B -0.131565 0.891614 0.387905 -0.536683 0.388729 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 F Xe Xe F B -0.131565 0.891614 0.387905 -0.536683 0.388729 1.00000 123.702 19.208 64.548 0.000 0.000 43.771 91.682 11.670 63.568 0.000 0.000 49.730 -1.3374 -0.6296 -0.0013 -0.0012 -0.0011 1.5935 54.8679 99.5328 123.1932 1 2 3 4 5 6 7 8 9 A'|A"|A'|A'|A'|A"|A'|A'|A' 54.8679 99.5328 123.1932 187.4705 250.5909 394.2635 468.0833 543.0960 1515.1904 35.5263 22.6300 31.7008 20.2217 18.7451 12.1369 12.6136 19.4622 12.9034 0.0630 0.1321 0.2835 0.4187 0.6935 1.1116 1.6283 3.3822 17.4538 3.3187 8.9578 62.3050 13.1430 62.6432 5.4967 337.6662 81.7488 237.3498 -0.09 -0.32 -0.00 -0.20 -0.10 0.00 0.30 0.11 -0.00 -0.64 0.45 -0.00 0.05 -0.35 0.00 -0.00 -0.00 0.44 0.00 -0.00 -0.19 -0.00 0.00 0.03 -0.00 0.00 0.84 0.00 -0.00 -0.26 -0.10 -0.30 -0.00 0.26 -0.09 0.00 -0.22 0.07 -0.00 -0.37 0.65 -0.00 0.27 -0.38 0.00 0.83 -0.31 0.00 -0.08 -0.01 -0.00 -0.08 0.10 0.00 0.05 -0.19 0.00 0.31 -0.25 -0.00 0.39 0.55 0.00 0.00 -0.16 -0.00 -0.01 -0.00 0.00 -0.25 0.23 0.00 -0.13 0.62 -0.00 0.00 0.00 -0.21 -0.00 -0.00 -0.07 0.00 0.00 -0.01 -0.00 -0.00 0.18 0.00 0.00 0.96 -0.15 0.24 0.00 -0.01 0.01 0.00 -0.01 -0.01 0.00 -0.24 -0.24 -0.00 0.90 -0.00 -0.00 -0.09 0.09 0.00 -0.12 -0.08 0.00 -0.01 -0.00 0.00 0.68 0.52 -0.00 0.48 -0.04 -0.00 -0.08 -0.48 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.20 0.85 -0.00 9 54 54 9 5 298.150 1.00000 1 2 3 4 5 9 54 54 9 5 18.99840 131.90420 131.90420 18.99840 11.00931 312.81451 522.65393 4551.12285 5073.77678 0.98493 -0.17294 0.0 0.17294 0.98493 0.0 0.0 -0.0 1.0 asymmetric 1 0.16572 0.01903 0.01707 3.45303 0.39655 0.35570 21749.8 78.94 143.21 177.25 269.73 360.54 567.26 673.47 781.39 2180.02 0.008284 0.015197 0.016141 -0.027290 -881.454549 -881.447636 -881.446692 -881.490123 9.536 19.464 91.408 0.000 0.000 0.000 0.889 2.981 43.117 0.889 2.981 30.868 7.759 13.503 17.423 1 0.596 1.976 4.634 2 0.604 1.949 3.463 3 0.610 1.930 3.050 4 0.632 1.857 2.253 5 0.663 1.762 1.726 6 0.761 1.482 0.984 7 0.825 1.321 0.743 8 0.898 1.155 0.559 0.356880e+13 12.552523 28.903252 0.230637e+17 16.362929 37.677037 0.131966e-01 -1.879539 -4.327799 1 0.376578e+01 0.575855 1.325955 2 0.206209e+01 0.314309 0.723722 3 0.165759e+01 0.219478 0.505367 4 0.106856e+01 0.028798 0.066310 5 0.778627e+00 -0.108671 -0.250224 6 0.453964e+00 -0.342979 -0.789738 7 0.360932e+00 -0.442575 -1.019067 8 0.290870e+00 -0.536301 -1.234879 0.852840e+02 1.930867 4.445986 1 0.429883e+01 0.633350 1.458342 2 0.262185e+01 0.418607 0.963879 3 0.223136e+01 0.348570 0.802612 4 0.167975e+01 0.225245 0.518646 5 0.142534e+01 0.153919 0.354412 6 0.117534e+01 0.070163 0.161557 7 0.111666e+01 0.047922 0.110344 8 0.107845e+01 0.032800 0.075526 0.100000e+01 0.000000 0.000000 0.217462e+09 8.337384 19.197537 0.124359e+07 6.094678 14.033514 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.2884 3.4756 0.0000 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9.375E-10 5.101E-5 0.0082841 0.0151968 CS [SG(B1F2Xe2)] -1.9773808 0.899641 0. -0.4101832 0.2945116 0. -0.0407479 -1.0806102 0. 0. 0. -0.032549 2.0960195 -0.5753434 0. -1.1376491 0.8245397 0. 0. 0. 0.5598404 -0.7367052 -0.2926841 0. -0.7032703 0.1875703 0. 0. 0. 0.4108944 -1.3834061 0.3752303 0. 0.6809986 -0.5028132 0. 0. 0. -0.3022569 1.434275 0.1982856 0. 1.2006687 1.5713135 0. 0. 0. 0.3640712 128.6173895|-7.3483838|59.6324047|0.|0.|43.7705916 -0.000102549 0.000033773 -0.000000000 -0.000004788 0.000000584 -0.000000000 -0.000027462 0.000031326 -0.000000000 -0.000008718 0.000004473 -0.000000000 0.000143517 -0.000070156 0.000000000 311.39380639999996 AuxInfo=1/0/N:5,1,4,3,2/rA:5nFXeXeFB/rB:;s2;s2;s1s2s3;/rC:-.5734,2.3188,0;1.7824,.0243,0;-2.1485,-.3298,0;3.5545,-.9116,0;-.159,1.1312,0;