Gaussian 16 GINC-NODE15 CERPA Def2-TZVP EM64L-G16RevB.01 12-May-2021 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 7 7 CS[SG(F2GaXe2)] CS[SG(F2GaXe2)] RMP2-FC Gen FOpt # opt freq MP2/gen pseudo=read 370.3058064 1 1 AuxInfo=1/0/N:1,4,2;5;3/E:(1,2);;/rA:5nF2XeXeFGa1/rB:s1;;s2;s1;/rC:0,1.722,0;1.9547,.5847,0;-2.1482,-1.3897,0;3.5964,-.3677,0;-1.686,2.4064,0;/R:/0/N:4,1,5,2;3/CRV:2.2,3.1; g16 /LUSTRE/software/intel/g16/l1.exe "/scratch/cerpa/F2Xe2Ga-5-8442083.kukulcan/Gau-3998.inp" -scrdir="/scratch/cerpa/F2Xe2Ga-5-8442083.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 Xe2 and F1 Dist= 4.27D+00. Add virtual bond connecting atoms Xe3 and F1 Dist= 7.15D+00. Add virtual bond connecting atoms Xe3 and Ga5 Dist= 7.23D+00. Berny optimization. R1 R2 R3 R4 R5 1 1 1 2 3 2 3 5 4 5 2.2615 3.7812 1.8196 1.898 3.8241 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 2 1 3 94.4277 estimate|D2E/DX2 A2 A3 A4 A5 2 1 2 1 1 2 1 2 5 4 5 4 3 3 3 3 -1 -1 -2 -2 171.9011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0751 180.0 180.0 D1 2 1 3 5 180.0 estimate|D2E/DX2 Berny optimization. local minimum Step number 19 out of a maximum of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00119 0.00205 0.00230 0.00850 0.02222 0.05789 0.10589 0.16262 0.25315 -3.84436511e-08 R1 R2 R3 R4 R5 A1 A2 A3 A4 A5 D1 4.12140 7.32673 3.81145 3.60673 6.67756 1.95225 3.08642 3.14111 3.14159 3.14159 3.14159 0.00003 -0.00001 0.00003 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00023 -0.00280 0.00029 0.00002 -0.00017 0.00035 0.00093 -0.00004 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00007 -0.00000 0.00000 -0.00000 0.00021 -0.00280 0.00033 0.00002 -0.00016 0.00035 0.00093 0.00003 0.00000 0.00000 0.00000 4.12162 7.32393 3.81178 3.60675 6.67740 1.95260 3.08735 3.14114 3.14159 3.14159 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000013 0.001541 0.000728 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.901315e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 1 1 1 2 3 2 3 5 4 5 2.181 3.8771 2.0169 1.9086 3.5336 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 2 1 3 111.8557 -DE/DX|=|0.0 A2 A3 A4 A5 2 1 2 1 1 2 1 2 5 4 5 4 3 3 3 3 -1 -1 -2 -2 176.8391 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.9724 180.0 180.0 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 31 No pseudopotential on this center. 5 5 5 1.00e+00 60 F 0 0 0 0 0 370.3058064 AuxInfo=1/0/N:1,4,2;5;3/E:(1,2);;/rA:5nF2XeXeFGa1/rB:s1;;s2;s1;/rC:0,1.722,0;1.9547,.5847,0;-2.1482,-1.3897,0;3.5965,-.3677,0;-1.686,2.4064,0;/R:/0/N:4,1,5,2;3/CRV:2.2,3.1; 0.000000 2.261511 0.000000 3.781227 4.553290 0.000000 4.159468 1.897958 5.834898 0.000000 1.819602 4.071044 3.824137 5.966538 0.000000 F2GaXe2(1+) CS 2 CS 2 C1 1 0 0 0 0 0 370.3058064 AuxInfo=1/0/N:1,4,2;5;3/E:(1,2);;/rA:5nF2XeXeFGa1/rB:s1;;s2;s1;/rC:0,1.459,0;2.0882,.5907,0;-1.717,-1.9099,0;3.8416,-.1358,0;-1.7618,1.9139,0;/R:/0/N:4,1,5,2;3/CRV:2.2,3.1; 0.7622075 0.3129290 0.2218480 -378.99686 -48.34677 -42.67284 -42.67282 -42.67190 -26.51613 -26.47329 -8.72642 -8.53175 -6.57564 -6.47265 -6.45251 -6.45250 -6.26567 -6.26538 -6.26527 -4.66432 -4.66431 -4.66217 -3.00649 -2.99716 -2.99714 -2.97501 -2.97501 -2.79605 -2.79596 -2.79583 -2.79550 -2.79549 -1.78558 -1.76368 -1.37585 -1.37584 -1.37581 -1.37399 -1.37396 -1.28360 -1.14149 -0.94089 -0.88167 -0.88161 -0.84715 -0.84540 -0.81312 -0.70241 -0.70223 -0.59534 -0.58731 -0.58580 -0.52847 -0.18956 -0.10733 -0.09840 -0.02403 0.08763 0.09169 0.11053 0.11162 0.11470 0.12891 0.14108 0.15032 0.16487 0.16492 0.17079 0.17905 0.19102 0.19425 0.20014 0.20994 0.22668 0.23185 0.23635 0.25122 0.28289 0.28975 0.29789 0.32457 0.35728 0.52463 0.58615 0.60743 0.60815 0.61488 0.72235 0.72735 0.81337 0.81655 0.82427 0.84413 0.85042 0.85226 0.87223 0.87240 0.90063 0.90426 0.92621 0.93469 0.93724 0.94037 0.94219 0.96710 0.98975 1.01478 1.01846 1.01974 1.01977 1.02749 1.03018 1.03975 1.07064 1.09356 1.10957 1.22115 1.30849 1.32107 1.37898 1.39910 1.40194 1.43911 1.44601 1.47499 1.49895 1.50034 1.53829 1.55833 1.56897 1.58683 1.62427 1.66150 1.67902 2.07253 2.07305 2.11176 2.11578 2.21662 2.21829 2.31602 2.36290 2.38143 2.41391 2.43579 2.46945 2.47979 2.63670 2.75774 3.32703 3.32736 3.34144 3.34158 3.39040 3.39160 3.39266 3.50104 3.50616 3.50778 3.50798 3.50849 3.50909 3.50964 3.51124 3.51295 3.51388 3.52081 3.59310 3.61589 3.77746 3.89098 4.01439 4.13868 4.24083 4.89437 4.97024 5.32793 7.16874 7.16875 7.17860 7.17902 7.19116 7.19128 7.19742 7.19742 7.20097 7.20101 7.22964 7.23223 7.23789 7.43719 8.65950 8.65959 8.69484 8.69603 8.77118 8.77163 8.88520 8.89437 9.09840 9.30210 34.34114 34.35163 34.52568 34.52747 34.54006 34.55203 45.08003 45.08461 58.26608 58.39872 108.99356 109.15971 1-A'. 1.2136 4.6245 0.0000 4.7811 -59.5278 -62.2175 -72.3841 0.4607 0.0000 0.0000 5.1820 2.4923 -7.6743 0.4607 0.0000 0.0000 -0.4812 17.1774 0.0000 -12.4412 17.7881 0.0000 1.9126 4.2300 0.0000 0.0000 -1918.0724 -1012.5537 -80.5147 -155.0594 0.0000 -197.6125 0.0000 0.0000 0.0000 -456.6037 -318.8081 -188.8166 0.0000 0.0000 -65.5485 0 0 0 0 0 370.3058064 AuxInfo=1/0/N:1,4,2;5;3/E:(1,2);;/rA:5nF2XeXeFGa2/rB:s1;;s2;s1s3;/rC:.1319,1.4981,0;2.1236,.6096,0;-2.6523,-1.2002,0;3.8663,-.1688,0;-1.7526,2.217,0;/R:/0/N:4,1,5,3,2/CRV:2.2,3.2 0.000000 2.180953 0.000000 3.877138 5.107297 0.000000 4.089555 1.908601 6.599645 0.000000 2.016931 4.196290 3.533612 6.104414 0.000000 F2GaXe2(1+) CS 2 CS 2 C1 1 0 0 0 0 0 370.3058064 AuxInfo=1/0/N:1,4,2;5;3/E:(1,2);;/rA:5nF2XeXeFGa2/rB:s1;;s2;s1s3;/rC:0,1.2629,0;2.1753,1.1067,0;-1.6975,-2.2229,0;4.079,.969,0;-2.0167,1.2963,0;/R:/0/N:4,1,5,3,2/CRV:2.2,3.2 0.9853370 0.2448092 0.1960902 = 6.28D-02 ExpMax= 4.36D+05 ExpMxC= 4.21D+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")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A') 0.5499870343e-01 0.2583494104e+00 0.5499870343e-01 -0.2938070626e+00 -0.1178846171e+01 -0.2938070626e+00 0.1169763573e+01 -0.1766460296e+01 -0.27801958361208e+04 IDoAtm=11111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=369837199. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.68D-03 Max=1.63D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.06D-03 Max=2.83D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.34D-04 Max=1.52D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.05D-04 Max=4.51D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.44D-05 Max=7.81D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.53D-05 Max=8.08D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.93D-06 Max=1.14D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.33D-06 Max=3.59D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.56D-07 Max=1.25D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.68D-07 Max=6.62D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.08D-08 Max=7.91D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.44D-08 Max=3.97D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=4.38D-09 Max=1.38D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.06D-09 Max=2.79D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.35D-10 Max=1.51D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.02D-10 Max=4.70D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=3.46D-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. 1 2 3 4 5 9 54 54 9 31 0.036588259 -0.015302340 -0.000000000 -0.002765920 0.001722068 -0.000000000 0.000005818 0.000313371 -0.000000000 0.000709270 -0.000438533 -0.000000000 -0.034537427 0.013705434 -0.000000000 0.036588259 0.014059266 0.5505900759e-01 0.2588407104e+00 0.5505900759e-01 -0.2937490728e+00 -0.1179340100e+01 -0.2937490728e+00 0.1170025096e+01 -0.1766838246e+01 -0.27801999010645e+04 IDoAtm=11111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=369837199. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.69D-03 Max=1.67D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.06D-03 Max=2.56D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.23D-04 Max=1.38D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.00D-04 Max=4.21D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.16D-05 Max=6.46D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.49D-05 Max=8.05D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.86D-06 Max=1.07D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.19D-06 Max=3.07D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.23D-07 Max=1.23D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.70D-07 Max=6.62D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.25D-08 Max=8.27D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.64D-08 Max=4.52D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.85D-09 Max=2.34D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.73D-09 Max=7.04D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=5.94D-10 Max=1.57D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.30D-10 Max=2.75D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=3.25D-11 Max=5.40D-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. 0.5528991499e-01 0.2602764436e+00 0.5528991499e-01 -0.2941159716e+00 -0.1181265163e+01 -0.2941159716e+00 0.1170835716e+01 -0.1769497107e+01 -0.27801883348710e+04 IDoAtm=11111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=369837199. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.74D-03 Max=1.73D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.06D-03 Max=2.18D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.13D-04 Max=1.19D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=9.82D-05 Max=4.02D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.10D-05 Max=6.67D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.56D-05 Max=6.50D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.44D-06 Max=1.96D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.34D-06 Max=5.36D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.24D-07 Max=1.83D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.41D-07 Max=5.84D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.92D-08 Max=2.03D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.36D-08 Max=5.52D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=9.01D-09 Max=2.28D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=2.37D-09 Max=7.21D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=7.34D-10 Max=1.61D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.53D-10 Max=2.62D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=3.93D-11 Max=5.58D-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. 0.5509902267e-01 0.2589991120e+00 0.5509902267e-01 -0.2937875508e+00 -0.1179774750e+01 -0.2937875508e+00 0.1170126983e+01 -0.1767349852e+01 -0.27802014688203e+04 IDoAtm=11111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=369837199. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.68D-03 Max=1.68D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.04D-03 Max=2.25D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.05D-04 Max=1.14D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=9.37D-05 Max=3.75D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.83D-05 Max=6.00D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.37D-05 Max=6.95D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.55D-06 Max=8.08D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.06D-06 Max=2.97D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.78D-07 Max=1.07D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.66D-07 Max=5.57D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.30D-08 Max=1.32D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.73D-08 Max=5.62D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=6.44D-09 Max=2.20D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.83D-09 Max=4.99D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=6.13D-10 Max=1.50D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.33D-10 Max=2.74D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=3.76D-11 Max=5.22D-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. 0.5512658704e-01 0.2591744537e+00 0.5512658704e-01 -0.2938111754e+00 -0.1179925339e+01 -0.2938111754e+00 0.1170225460e+01 -0.1767547689e+01 -0.27802015661009e+04 IDoAtm=11111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=369837199. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.69D-03 Max=1.69D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.04D-03 Max=2.34D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.07D-04 Max=1.17D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=9.48D-05 Max=3.82D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.88D-05 Max=6.08D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.39D-05 Max=7.20D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.61D-06 Max=8.67D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.07D-06 Max=3.02D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.79D-07 Max=1.11D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.66D-07 Max=5.77D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.19D-08 Max=1.09D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.67D-08 Max=5.21D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=6.15D-09 Max=2.31D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.78D-09 Max=6.06D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=6.12D-10 Max=1.46D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.33D-10 Max=2.63D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=3.73D-11 Max=5.21D-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. 0.5513663164e-01 0.2591272639e+00 0.5513663164e-01 -0.2938497386e+00 -0.1179947464e+01 -0.2938497386e+00 0.1170213881e+01 -0.1767646941e+01 -0.27802016043208e+04 IDoAtm=11111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=369837199. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.69D-03 Max=1.68D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.04D-03 Max=2.34D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.07D-04 Max=1.17D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=9.48D-05 Max=3.81D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.88D-05 Max=6.15D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.39D-05 Max=7.11D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.59D-06 Max=8.54D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.08D-06 Max=3.09D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.81D-07 Max=1.10D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.65D-07 Max=5.70D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.18D-08 Max=1.11D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.67D-08 Max=5.22D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=6.15D-09 Max=2.30D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.78D-09 Max=5.94D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=6.12D-10 Max=1.47D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.35D-10 Max=2.66D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=3.90D-11 Max=5.18D-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. 0.5518785875e-01 0.2591744828e+00 0.5518785875e-01 -0.2939590293e+00 -0.1180147923e+01 -0.2939590293e+00 0.1170277830e+01 -0.1768065981e+01 -0.27802016676594e+04 IDoAtm=11111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=369837199. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.69D-03 Max=1.68D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.04D-03 Max=2.32D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.07D-04 Max=1.18D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=9.51D-05 Max=3.81D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.88D-05 Max=6.26D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.39D-05 Max=7.07D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.60D-06 Max=8.49D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.09D-06 Max=3.20D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.89D-07 Max=1.11D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.68D-07 Max=5.65D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.27D-08 Max=1.21D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.74D-08 Max=5.59D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=6.45D-09 Max=2.37D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.84D-09 Max=5.64D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=6.27D-10 Max=1.55D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.42D-10 Max=2.98D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=4.32D-11 Max=5.79D-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. 0.5522326055e-01 0.2592857656e+00 0.5522326055e-01 -0.2940082849e+00 -0.1180310353e+01 -0.2940082849e+00 0.1170355624e+01 -0.1768326923e+01 -0.27802017025709e+04 IDoAtm=11111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=369837199. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.69D-03 Max=1.68D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.05D-03 Max=2.30D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.08D-04 Max=1.19D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=9.54D-05 Max=3.80D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.87D-05 Max=6.24D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.39D-05 Max=7.15D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.64D-06 Max=8.58D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.10D-06 Max=3.20D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.95D-07 Max=1.12D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.71D-07 Max=5.71D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.41D-08 Max=1.33D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.83D-08 Max=6.00D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=6.79D-09 Max=2.43D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.91D-09 Max=5.36D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=6.43D-10 Max=1.63D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.46D-10 Max=3.19D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=4.56D-11 Max=6.20D-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. 0.5524696504e-01 0.2593796276e+00 0.5524696504e-01 -0.2940355232e+00 -0.1180425972e+01 -0.2940355232e+00 0.1170415976e+01 -0.1768497018e+01 -0.27802017264036e+04 IDoAtm=11111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=369837199. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.70D-03 Max=1.69D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.05D-03 Max=2.29D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.09D-04 Max=1.19D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=9.57D-05 Max=3.80D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.87D-05 Max=6.22D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.39D-05 Max=7.23D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.67D-06 Max=8.68D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.11D-06 Max=3.18D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.98D-07 Max=1.14D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.72D-07 Max=5.75D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.48D-08 Max=1.35D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.88D-08 Max=6.17D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=6.93D-09 Max=2.49D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.95D-09 Max=5.40D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=6.53D-10 Max=1.67D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.50D-10 Max=3.35D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=4.74D-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. 0.5525958434e-01 0.2594393262e+00 0.5525958434e-01 -0.2940448111e+00 -0.1180487571e+01 -0.2940448111e+00 0.1170452261e+01 -0.1768577193e+01 -0.27802017629750e+04 IDoAtm=11111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=369837199. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.70D-03 Max=1.69D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.05D-03 Max=2.29D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.09D-04 Max=1.20D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=9.59D-05 Max=3.80D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.86D-05 Max=6.20D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.39D-05 Max=7.30D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.68D-06 Max=8.78D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.11D-06 Max=3.17D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.97D-07 Max=1.15D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.71D-07 Max=5.78D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.46D-08 Max=1.28D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.89D-08 Max=6.14D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=6.86D-09 Max=2.55D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.95D-09 Max=5.75D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=6.58D-10 Max=1.67D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.54D-10 Max=3.51D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=4.89D-11 Max=6.76D-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. 0.5527407856e-01 0.2594851732e+00 0.5527407856e-01 -0.2940623326e+00 -0.1180549667e+01 -0.2940623326e+00 0.1170484229e+01 -0.1768674332e+01 -0.27802018008689e+04 IDoAtm=11111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=369837199. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.70D-03 Max=1.70D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.05D-03 Max=2.29D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.10D-04 Max=1.20D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=9.62D-05 Max=3.80D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.85D-05 Max=6.21D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.39D-05 Max=7.37D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.70D-06 Max=8.91D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.11D-06 Max=3.18D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.95D-07 Max=1.15D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.69D-07 Max=5.80D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.39D-08 Max=1.10D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.87D-08 Max=5.72D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=6.56D-09 Max=2.54D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.90D-09 Max=6.41D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=6.56D-10 Max=1.63D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.58D-10 Max=3.73D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=5.08D-11 Max=7.39D-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. 0.5526997336e-01 0.2594765582e+00 0.5526997336e-01 -0.2940530010e+00 -0.1180528819e+01 -0.2940530010e+00 0.1170477042e+01 -0.1768634821e+01 -0.27802018126135e+04 IDoAtm=11111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=369837199. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.70D-03 Max=1.70D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.05D-03 Max=2.29D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.10D-04 Max=1.20D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=9.62D-05 Max=3.80D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.85D-05 Max=6.20D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.39D-05 Max=7.38D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.69D-06 Max=8.93D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.11D-06 Max=3.18D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.93D-07 Max=1.15D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.67D-07 Max=5.79D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.33D-08 Max=9.63D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.83D-08 Max=5.22D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=6.26D-09 Max=2.42D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.83D-09 Max=6.73D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=6.46D-10 Max=1.57D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.59D-10 Max=3.76D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=5.11D-11 Max=7.52D-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. 0.5526290720e-01 0.2594500449e+00 0.5526290720e-01 -0.2940419311e+00 -0.1180491394e+01 -0.2940419311e+00 0.1170459679e+01 -0.1768575256e+01 -0.27802018218107e+04 IDoAtm=11111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=369837199. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.70D-03 Max=1.70D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.05D-03 Max=2.30D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.10D-04 Max=1.19D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=9.61D-05 Max=3.79D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.85D-05 Max=6.21D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.39D-05 Max=7.37D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.68D-06 Max=8.92D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.11D-06 Max=3.19D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.91D-07 Max=1.14D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.66D-07 Max=5.77D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.27D-08 Max=8.43D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.80D-08 Max=4.95D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.99D-09 Max=2.26D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.75D-09 Max=6.85D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=6.32D-10 Max=1.74D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.58D-10 Max=3.74D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=5.09D-11 Max=7.53D-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. 0.5524471576e-01 0.2593659012e+00 0.5524471576e-01 -0.2940194726e+00 -0.1180389011e+01 -0.2940194726e+00 0.1170408191e+01 -0.1768427956e+01 -0.27802018425947e+04 IDoAtm=11111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=369837199. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.70D-03 Max=1.69D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.05D-03 Max=2.31D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.10D-04 Max=1.19D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=9.59D-05 Max=3.79D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.86D-05 Max=6.27D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.39D-05 Max=7.30D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.65D-06 Max=8.85D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.11D-06 Max=3.21D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.88D-07 Max=1.14D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.64D-07 Max=5.72D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.18D-08 Max=6.78D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.73D-08 Max=4.92D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.55D-09 Max=1.90D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.59D-09 Max=6.62D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=5.95D-10 Max=2.01D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.55D-10 Max=3.60D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=5.00D-11 Max=7.33D-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. 0.5523642557e-01 0.2593110429e+00 0.5523642557e-01 -0.2940128061e+00 -0.1180333112e+01 -0.2940128061e+00 0.1170377672e+01 -0.1768358724e+01 -0.27802018540849e+04 IDoAtm=11111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=369837199. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.69D-03 Max=1.69D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.05D-03 Max=2.32D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.10D-04 Max=1.19D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=9.59D-05 Max=3.79D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.86D-05 Max=6.34D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.38D-05 Max=7.25D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.63D-06 Max=8.80D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.11D-06 Max=3.25D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.87D-07 Max=1.13D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.63D-07 Max=5.67D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.12D-08 Max=6.67D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.69D-08 Max=4.88D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.29D-09 Max=1.62D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.48D-09 Max=6.15D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=5.61D-10 Max=2.15D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.51D-10 Max=3.47D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=4.93D-11 Max=7.18D-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. 0.5522921672e-01 0.2592830598e+00 0.5522921672e-01 -0.2940007353e+00 -0.1180290587e+01 -0.2940007353e+00 0.1170359557e+01 -0.1768292058e+01 -0.27802018628894e+04 IDoAtm=11111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=369837199. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.69D-03 Max=1.68D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.05D-03 Max=2.32D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.09D-04 Max=1.19D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=9.59D-05 Max=3.80D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.86D-05 Max=6.38D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.38D-05 Max=7.23D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.63D-06 Max=8.78D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.10D-06 Max=3.26D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.87D-07 Max=1.12D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.63D-07 Max=5.66D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.12D-08 Max=6.65D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.68D-08 Max=4.84D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.36D-09 Max=1.73D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.52D-09 Max=6.34D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=5.72D-10 Max=2.08D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.51D-10 Max=3.43D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=4.86D-11 Max=6.95D-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. 0.5522629021e-01 0.2592798066e+00 0.5522629021e-01 -0.2939909748e+00 -0.1180271653e+01 -0.2939909748e+00 0.1170355667e+01 -0.1768253603e+01 -0.27802018683260e+04 IDoAtm=11111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=369837199. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.69D-03 Max=1.68D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.05D-03 Max=2.33D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.09D-04 Max=1.19D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=9.59D-05 Max=3.79D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.86D-05 Max=6.40D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.38D-05 Max=7.23D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.63D-06 Max=8.78D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.10D-06 Max=3.26D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.87D-07 Max=1.12D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.63D-07 Max=5.66D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.12D-08 Max=6.67D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.68D-08 Max=4.81D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.45D-09 Max=1.84D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.56D-09 Max=6.50D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=5.84D-10 Max=2.00D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.50D-10 Max=3.39D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=4.81D-11 Max=6.75D-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. 0.5522857244e-01 0.2593105561e+00 0.5522857244e-01 -0.2939846440e+00 -0.1180286208e+01 -0.2939846440e+00 0.1170370754e+01 -0.1768255496e+01 -0.27802018710616e+04 IDoAtm=11111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=369837199. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.69D-03 Max=1.68D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.05D-03 Max=2.32D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.10D-04 Max=1.19D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=9.60D-05 Max=3.79D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.86D-05 Max=6.39D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.38D-05 Max=7.25D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.64D-06 Max=8.81D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.10D-06 Max=3.24D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.88D-07 Max=1.13D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.64D-07 Max=5.68D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.14D-08 Max=6.77D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.69D-08 Max=4.81D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.54D-09 Max=1.93D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.60D-09 Max=6.62D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=5.94D-10 Max=1.95D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.51D-10 Max=3.38D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=4.80D-11 Max=6.68D-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. 10 -2778.43361255 0.5522979218e-01 0.2593268070e+00 0.5522979218e-01 -0.2939818889e+00 -0.1180295108e+01 -0.2939818889e+00 0.1170378738e+01 -0.1768258885e+01 -0.27802018714319e+04 IDoAtm=11111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=369837199. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.69D-03 Max=1.69D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.05D-03 Max=2.32D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.10D-04 Max=1.19D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=9.60D-05 Max=3.79D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.86D-05 Max=6.38D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.38D-05 Max=7.27D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.64D-06 Max=8.82D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.10D-06 Max=3.23D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.88D-07 Max=1.13D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.64D-07 Max=5.69D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.15D-08 Max=6.79D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.70D-08 Max=4.82D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.55D-09 Max=1.93D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.60D-09 Max=6.64D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=5.95D-10 Max=1.95D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.51D-10 Max=3.38D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=4.80D-11 Max=6.67D-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. PT9817S 2021-05-12T17:00:49.000 1-A'. Mulliken charges: 1 1 2 3 4 5 F Xe Xe F Ga -0.513646 1.121946 0.034875 -0.306462 0.663287 1.00000 -379.01454 -48.36415 -42.68989 -42.68986 -42.68946 -26.48737 -26.45507 -8.70898 -8.53697 -6.59136 -6.45536 -6.43498 -6.43498 -6.27105 -6.27045 -6.27043 -4.67929 -4.67924 -4.67741 -2.98940 -2.97983 -2.97983 -2.95743 -2.95743 -2.80147 -2.80121 -2.80119 -2.80052 -2.80052 -1.75888 -1.73441 -1.39043 -1.39035 -1.38980 -1.38867 -1.38858 -1.26668 -1.14670 -0.91927 -0.85695 -0.85689 -0.82452 -0.82382 -0.77961 -0.68360 -0.68353 -0.61130 -0.59101 -0.59041 -0.54351 -0.16587 -0.11899 -0.10395 -0.04073 0.09443 0.10524 0.10874 0.11243 0.12718 0.13474 0.13912 0.15104 0.16296 0.17276 0.17326 0.18485 0.18819 0.19424 0.19703 0.20367 0.22804 0.22823 0.23146 0.25640 0.26945 0.29006 0.30165 0.31750 0.32578 0.53126 0.61866 0.62629 0.62741 0.64791 0.72603 0.73421 0.79816 0.80942 0.82034 0.82732 0.86686 0.86699 0.88018 0.88869 0.88870 0.89618 0.90328 0.92846 0.92893 0.93090 0.94588 0.97263 0.99562 1.01443 1.01468 1.01547 1.01585 1.02768 1.03593 1.04976 1.08687 1.09148 1.11545 1.16270 1.31872 1.31939 1.36734 1.41122 1.41641 1.43248 1.44462 1.49201 1.51415 1.52305 1.53755 1.55280 1.56125 1.60016 1.61452 1.65161 1.67184 2.09418 2.09467 2.10765 2.11215 2.23431 2.23483 2.25194 2.26456 2.39863 2.40325 2.44587 2.47875 2.48969 2.61870 2.65663 3.34423 3.34427 3.35875 3.35876 3.41382 3.41474 3.41512 3.47390 3.47737 3.50262 3.50305 3.50372 3.50376 3.50719 3.50943 3.53278 3.53658 3.53718 3.59341 3.61543 3.68675 3.89491 4.00865 4.13390 4.34514 4.80451 4.96070 5.09726 7.19463 7.19463 7.20153 7.20181 7.20804 7.20817 7.22217 7.22217 7.22438 7.22441 7.25266 7.25308 7.25943 7.44990 8.68517 8.68520 8.70320 8.70492 8.79115 8.79143 8.84154 8.84401 9.09596 9.26751 34.35830 34.36093 34.52056 34.52555 34.54580 34.55636 45.08486 45.12726 58.28823 58.37323 109.00959 109.16143 1-A'. Mulliken charges: 1 1 2 3 4 5 F Xe Xe F Ga -0.580396 1.113528 0.058436 -0.340022 0.748455 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1121 4.2389 0.0000 4.3824 -58.0542 -61.8018 -72.2519 1.3863 0.0000 0.0000 5.9818 2.2341 -8.2159 1.3863 0.0000 0.0000 -30.9176 6.3291 0.0000 -8.6288 17.3446 0.0000 0.1323 4.1329 0.0000 0.0000 -2149.9720 -1177.3500 -79.7672 -432.2186 0.0000 -394.6274 0.0000 0.0000 0.0000 -501.7812 -346.8565 -217.0847 0.0000 0.0000 -138.8968 (A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A') (A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A') (A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A') (A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(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' -2778.4336125 -2780.2018714 2.149E-9 9.906E-6 CS [SG(F2Ga1Xe2)] 0.1140046 1.7488597 0. -0.000004580 -0.000006867 -0.000000000 0.000020933 -0.000009205 -0.000000000 0.000003027 0.000001033 -0.000000000 0.000005109 -0.000000594 -0.000000000 -0.000024489 0.000015632 -0.000000000 370.3058064 AuxInfo=1/0/N:1,4,2;5;3/E:(1,2);;/rA:5nF2XeXeFGa2/rB:s1;;s2;s1s3;/rC:.1319,1.4981,0;2.1236,.6096,0;-2.6523,-1.2002,0;3.8663,-.1688,0;-1.7526,2.217,0;/R:/0/N:4,1,5,3,2/CRV:2.2,3.2 Gaussian 16 GINC-NODE15 CERPA Def2-TZVP EM64L-G16RevB.01 7 CS[SG(F2GaXe2)] RMP2-FC Gen Freq #NGeom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(FC)/ChkBas Freq 0 0 0 0 0 370.3058064 AuxInfo=1/0/N:1,4,2;5;3/E:(1,2);;/rA:5nF2XeXeFGa2/rB:s1;;s2;s1s3;/rC:.1319,1.4981,0;2.1236,.6096,0;-2.6523,-1.2002,0;3.8663,-.1688,0;-1.7526,2.217,0;/R:/0/N:4,1,5,3,2/CRV:2.2,3.2 Def2-TZVP Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 1 1 1 2 3 2 3 5 4 5 2.181 3.8771 2.0169 1.9086 3.5336 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 2 1 3 111.8557 calculate|D2E/DX2|analytically A2 A3 A4 A5 2 1 2 1 1 2 1 2 5 4 5 4 3 3 3 3 -1 -1 -2 -2 176.8391 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.9724 180.0 180.0 D1 2 1 3 5 180.0 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. 0.00115 0.00282 0.00576 0.00737 0.05045 0.06861 0.10553 0.13796 0.23535 Angle between quadratic step and forces= 71.61 degrees. 1 2 0.00077160 0.00000028 0.00000027 0.00000002 R1 R2 R3 R4 R5 A1 A2 A3 A4 A5 D1 4.12140 7.32673 3.81145 3.60673 6.67756 1.95225 3.08642 3.14111 3.14159 3.14159 3.14159 0.00003 -0.00001 0.00003 0.00000 0.00000 0.00001 0.00001 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 0.00020 -0.00302 0.00034 0.00002 -0.00021 0.00033 0.00094 0.00004 -0.00000 -0.00000 -0.00000 0.00020 -0.00302 0.00034 0.00002 -0.00021 0.00033 0.00094 0.00004 0.00000 0.00000 0.00000 4.12161 7.32371 3.81179 3.60675 6.67735 1.95258 3.08737 3.14115 3.14159 3.14159 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000013 0.001568 0.000772 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.114758e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 1 1 1 2 3 2 3 5 4 5 2.181 3.8771 2.0169 1.9086 3.5336 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 2 1 3 111.8557 -DE/DX|=|0.0 A2 A3 A4 A5 2 1 2 1 1 2 1 2 5 4 5 4 3 3 3 3 -1 -1 -2 -2 176.8391 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.9724 180.0 180.0 1 0.000000 2.180953 0.000000 3.877138 5.107297 0.000000 4.089555 1.908601 6.599645 0.000000 2.016931 4.196290 3.533612 6.104414 0.000000 F2GaXe2(1+) CS 2 CS 2 C1 1 0 0 0 0 0 370.3058064 AuxInfo=1/0/N:1,4,2;5;3/E:(1,2);;/rA:5nF2XeXeFGa2/rB:s1;;s2;s1s3;/rC:0,1.2629,0;2.1753,1.1067,0;-1.6975,-2.2229,0;4.079,.969,0;-2.0167,1.2963,0;/R:/0/N:4,1,5,3,2/CRV:2.2,3.2 0.9853370 0.2448092 0.1960902 (A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A') (A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(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 -2778.43361255 0.5522979250e-01 0.2593268082e+00 0.5522979250e-01 -0.2939818898e+00 -0.1180295111e+01 -0.2939818898e+00 0.1170378739e+01 -0.1768258890e+01 -0.27802018714366e+04 IDoAtm=11111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=369837199. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 18. 15 vectors produced by pass 0 Test12= 4.44D-14 5.56D-09 XBig12= 3.55D+01 3.89D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 4.44D-14 5.56D-09 XBig12= 2.93D+00 5.11D-01. 15 vectors produced by pass 2 Test12= 4.44D-14 5.56D-09 XBig12= 1.49D-01 1.03D-01. 15 vectors produced by pass 3 Test12= 4.44D-14 5.56D-09 XBig12= 4.62D-03 1.43D-02. 15 vectors produced by pass 4 Test12= 4.44D-14 5.56D-09 XBig12= 7.10D-05 1.79D-03. 15 vectors produced by pass 5 Test12= 4.44D-14 5.56D-09 XBig12= 1.70D-06 2.05D-04. 15 vectors produced by pass 6 Test12= 4.44D-14 5.56D-09 XBig12= 2.51D-08 2.94D-05. 11 vectors produced by pass 7 Test12= 4.44D-14 5.56D-09 XBig12= 2.03D-10 2.46D-06. 5 vectors produced by pass 8 Test12= 4.44D-14 5.56D-09 XBig12= 1.78D-12 1.99D-07. 3 vectors produced by pass 9 Test12= 4.44D-14 5.56D-09 XBig12= 1.63D-14 2.93D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 124 with 15 vectors. End of Minotr F.D. properties file 721 does not exist. 0.5522979250e-01 0.2593268082e+00 0.5522979250e-01 -0.2939818898e+00 -0.1180295110e+01 -0.2939818898e+00 0.1655165486e+01 -0.1768258890e+01 -0.27802018714366e+04 IDoAtm=11111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.69D-03 Max=1.69D-01 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=1.05D-03 Max=2.32D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.10D-04 Max=1.19D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=9.60D-05 Max=3.79D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.86D-05 Max=6.38D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.38D-05 Max=7.27D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.64D-06 Max=8.82D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.10D-06 Max=3.23D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.88D-07 Max=1.13D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.64D-07 Max=5.69D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.15D-08 Max=6.79D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.70D-08 Max=4.82D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.55D-09 Max=1.93D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.60D-09 Max=6.64D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=5.95D-10 Max=1.95D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.51D-10 Max=3.38D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=4.80D-11 Max=6.67D-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 PT17575.600S 2021-05-12T17:40:15.000 -379.01454 -48.36415 -42.68989 -42.68986 -42.68946 -26.48737 -26.45507 -8.70898 -8.53697 -6.59136 -6.45536 -6.43498 -6.43498 -6.27105 -6.27045 -6.27043 -4.67929 -4.67924 -4.67741 -2.98940 -2.97983 -2.97983 -2.95743 -2.95743 -2.80147 -2.80121 -2.80119 -2.80052 -2.80052 -1.75888 -1.73441 -1.39043 -1.39035 -1.38980 -1.38867 -1.38858 -1.26668 -1.14670 -0.91927 -0.85695 -0.85689 -0.82452 -0.82382 -0.77961 -0.68360 -0.68353 -0.61130 -0.59101 -0.59041 -0.54351 -0.16587 -0.11899 -0.10395 -0.04073 0.09443 0.10524 0.10874 0.11243 0.12718 0.13474 0.13912 0.15104 0.16296 0.17276 0.17326 0.18485 0.18819 0.19424 0.19703 0.20367 0.22804 0.22823 0.23146 0.25640 0.26945 0.29006 0.30165 0.31750 0.32578 0.53126 0.61866 0.62629 0.62741 0.64791 0.72603 0.73421 0.79816 0.80942 0.82034 0.82732 0.86686 0.86699 0.88018 0.88869 0.88870 0.89618 0.90328 0.92846 0.92893 0.93090 0.94588 0.97263 0.99562 1.01443 1.01468 1.01547 1.01585 1.02768 1.03593 1.04976 1.08687 1.09148 1.11545 1.16270 1.31872 1.31939 1.36734 1.41122 1.41641 1.43248 1.44462 1.49201 1.51415 1.52305 1.53755 1.55280 1.56125 1.60016 1.61452 1.65161 1.67184 2.09418 2.09467 2.10765 2.11215 2.23431 2.23483 2.25194 2.26456 2.39863 2.40325 2.44587 2.47875 2.48969 2.61870 2.65663 3.34423 3.34427 3.35875 3.35876 3.41382 3.41474 3.41512 3.47390 3.47737 3.50262 3.50305 3.50372 3.50376 3.50719 3.50943 3.53278 3.53658 3.53718 3.59341 3.61543 3.68675 3.89491 4.00865 4.13390 4.34514 4.80451 4.96070 5.09726 7.19463 7.19463 7.20153 7.20181 7.20804 7.20817 7.22217 7.22217 7.22438 7.22441 7.25266 7.25308 7.25943 7.44990 8.68517 8.68520 8.70320 8.70492 8.79115 8.79143 8.84154 8.84401 9.09596 9.26751 34.35830 34.36093 34.52056 34.52555 34.54580 34.55636 45.08486 45.12726 58.28823 58.37323 109.00959 109.16143 1-A'. Mulliken charges: 1 1 2 3 4 5 F Xe Xe F Ga -0.580396 1.113528 0.058436 -0.340022 0.748455 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 F Xe Xe F Ga -0.580396 1.113528 0.058436 -0.340022 0.748455 1.00000 123.528 -0.739 80.904 0.000 0.000 58.981 88.788 -2.179 71.522 -0.000 -0.000 64.400 -1.3491 -0.7962 -0.0033 0.0045 0.0064 0.3277 9.2072 42.7808 53.9790 1 2 3 4 5 6 7 8 9 A'|A'|A"|A'|A'|A"|A'|A'|A' 9.2070 42.7808 53.9790 67.4894 165.4930 189.8210 192.4746 406.1359 609.9887 63.7280 53.6884 21.5594 25.5219 66.7091 23.1607 23.1458 20.3850 21.2436 0.0032 0.0579 0.0370 0.0685 1.0765 0.4917 0.5052 1.9811 4.6572 0.5291 6.9890 0.5391 4.1925 5.1866 10.3986 13.1798 555.9573 102.0456 -0.22 0.18 0.00 -0.25 -0.25 0.00 0.44 0.21 0.00 -0.28 -0.63 -0.00 -0.21 0.20 -0.00 -0.01 -0.59 0.00 0.01 -0.09 0.00 0.01 0.40 0.00 0.05 0.41 -0.00 -0.05 -0.56 -0.00 0.00 0.00 0.75 0.00 0.00 0.08 -0.00 -0.00 0.00 0.00 -0.00 -0.63 0.00 -0.00 -0.19 0.06 0.71 -0.00 0.02 0.11 -0.00 -0.04 0.04 -0.00 -0.03 -0.62 0.00 0.03 -0.31 0.00 0.08 0.08 0.00 -0.37 -0.03 -0.00 -0.00 0.01 0.00 -0.38 0.24 0.00 0.80 -0.04 -0.00 -0.00 -0.00 0.71 -0.00 0.00 -0.19 -0.00 -0.00 0.00 -0.00 -0.00 0.68 0.00 0.00 -0.02 0.03 0.73 0.00 0.02 -0.19 -0.00 -0.00 -0.00 0.00 0.08 0.65 0.00 -0.06 -0.02 -0.00 0.99 -0.05 -0.00 -0.09 0.01 0.00 0.00 -0.00 0.00 -0.02 0.00 -0.00 -0.10 0.01 -0.00 -0.06 0.00 0.00 -0.14 0.01 -0.00 0.00 -0.00 0.00 0.99 -0.07 -0.00 0.01 0.00 -0.00 9 54 54 9 31 298.150 1.00000 1 2 3 4 5 9 54 54 9 31 18.99840 131.90420 131.90420 18.99840 68.92558 370.73079 1831.59789 7372.03063 9203.62852 0.83732 -0.54671 0.0 0.54671 0.83732 0.0 0.0 0.0 1.0 asymmetric 1 0.04729 0.01175 0.00941 0.98534 0.24481 0.19609 10391.8 13.25 61.55 77.66 97.10 238.11 273.11 276.93 584.34 877.64 0.003958 0.012414 0.013358 -0.037621 -2780.197913 -2780.189458 -2780.188514 -2780.239493 7.790 21.931 107.294 0.000 0.000 0.000 0.889 2.981 43.624 0.889 2.981 33.185 6.012 15.969 30.485 1 0.593 1.987 8.175 2 0.595 1.980 5.126 3 0.596 1.976 4.666 4 0.598 1.970 4.225 5 0.624 1.885 2.486 6 0.633 1.854 2.230 7 0.634 1.850 2.204 8 0.771 1.457 0.940 9 0.969 1.011 0.433 0.201602e+18 17.304495 39.845072 0.133369e+20 19.125055 44.037067 0.180061e+03 2.255419 5.193295 1 0.225055e+02 1.352288 3.113759 2 0.483528e+01 0.684422 1.575940 3 0.382815e+01 0.582989 1.342383 4 0.305695e+01 0.485288 1.117417 5 0.121950e+01 0.086181 0.198440 6 0.105443e+01 0.023018 0.053001 7 0.103888e+01 0.016567 0.038148 8 0.436878e+00 -0.359639 -0.828100 9 0.242272e+00 -0.615696 -1.417692 0.119119e+05 4.075980 9.385290 1 0.230110e+02 1.361936 3.135974 2 0.536107e+01 0.729251 1.679163 3 0.436067e+01 0.639553 1.472625 4 0.359757e+01 0.556009 1.280258 5 0.181802e+01 0.259599 0.597748 6 0.166697e+01 0.221928 0.511009 7 0.165294e+01 0.218258 0.502558 8 0.116397e+01 0.065944 0.151841 9 0.105560e+01 0.023501 0.054113 0.100000e+01 0.000000 0.000000 0.280570e+09 8.448042 19.452335 0.399056e+07 6.601034 15.199442 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1121 4.2389 0.0000 4.3824 -58.0542 -61.8018 -72.2519 1.3863 0.0000 0.0000 5.9818 2.2341 -8.2159 1.3863 0.0000 0.0000 -30.9176 6.3291 0.0000 -8.6288 17.3446 0.0000 0.1323 4.1329 0.0000 0.0000 -2149.9720 -1177.3500 -79.7672 -432.2186 0.0000 -394.6274 0.0000 0.0000 0.0000 -501.7812 -346.8565 -217.0847 0.0000 0.0000 -138.8968 (A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A') (A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(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' -2778.4336125 -2780.2018714 3.667E-10 9.906E-6 0.003958 0.0124136 CS [SG(F2Ga1Xe2)] 0.1140046 1.7488598 0. -2.6567799 0.7991305 0. 0.9329005 -0.6457412 0. 0. 0. -0.2689935 2.9612256 -0.7281326 0. -0.9106389 1.1699761 0. 0. 0. 0.8363805 0.0508813 -0.0727228 0. -0.1351759 -0.2558639 0. 0. 0. 0.0916165 -1.113893 0.3302417 0. 0.4030352 -0.3519613 0. 0. 0. -0.2026071 1.758566 -0.3285169 0. -0.2901209 1.0835903 0. 0. 0. 0.5436035 118.1006947|-14.2275518|86.3316288|0.|0.|58.9813329 -0.000004582 -0.000006872 -0.000000000 0.000020937 -0.000009194 -0.000000000 0.000003027 0.000001033 -0.000000000 0.000005106 -0.000000599 -0.000000000 -0.000024489 0.000015632 -0.000000000 370.3058064 AuxInfo=1/0/N:1,4,2;5;3/E:(1,2);;/rA:5nF2XeXeFGa2/rB:s1;;s2;s1s3;/rC:.1319,1.4981,0;2.1236,.6096,0;-2.6523,-1.2002,0;3.8663,-.1688,0;-1.7526,2.217,0;/R:/0/N:4,1,5,3,2/CRV:2.2,3.2