Gaussian 16 GINC-NODE15 CERPA Def2-TZVP EM64L-G16RevB.01 25-Apr-2021 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 4 4 C2V[C2(GaXeXe),SGV(F2)] C2V[C2(GaXeXe),SGV(F2)] RMP2-FC Gen FOpt # opt freq MP2/gen pseudo=read 370.3058064 1 1 AuxInfo=1/1/N:2;3;4;1,5/E:;;;(1,2)/rA:5nXeFFGaXe/rB:;;s1s2s3;s1;/rC:0,0,.5431;0,1.6192,3.6808;0,-1.6192,3.6808;0,0,3.1932;0,0,-3.272;/R:/0/N:2,3,4,5,1/E:(1,2) g16 /LUSTRE/software/intel/g16/l1.exe "/scratch/cerpa/F2Xe2Ga-1-8431513.kukulcan/Gau-15449.inp" -scrdir="/scratch/cerpa/F2Xe2Ga-1-8431513.kukulcan/" NprocShared=4 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 Xe5 and Xe1 Dist= 7.21D+00. Berny optimization. R1 R2 R3 R4 1 1 2 3 4 5 4 4 2.6501 3.815 1.6911 1.6911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 1 1 2 4 4 4 2 3 3 106.7588 106.7588 146.4824 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A4 A5 4 4 1 1 5 5 2 2 -1 -2 180.0 estimate D2E/DX2|estimate D2E/DX2 180.0 D1 1 4 3 2 180.0 estimate|D2E/DX2 Berny optimization. local minimum Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00230 0.00468 0.05913 0.06211 0.18268 0.25000 0.33891 0.34265 -9.36877307e-08 R1 R2 R3 R4 A1 A2 A3 A4 A5 D1 4.97391 7.31493 3.19597 3.19597 1.85644 1.85644 2.57031 3.14159 3.14159 3.14159 0.00001 -0.00001 -0.00000 -0.00000 -0.00005 -0.00005 0.00010 0.00000 0.00000 0.00000 0.00017 0.00096 -0.00001 -0.00001 -0.00007 -0.00007 0.00014 0.00000 0.00000 0.00000 0.00020 -0.00015 -0.00002 -0.00002 -0.00027 -0.00027 0.00053 0.00000 0.00000 0.00000 0.00037 0.00081 -0.00003 -0.00003 -0.00034 -0.00034 0.00068 0.00000 0.00000 0.00000 4.97428 7.31573 3.19594 3.19594 1.85610 1.85610 2.57099 3.14159 3.14159 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000039 0.000725 0.000348 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.684392e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 1 1 2 3 4 5 4 4 2.6321 3.8709 1.6912 1.6912 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 1 1 2 4 4 4 2 3 3 106.3659 106.3659 147.2681 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 A4 A5 4 4 1 1 5 5 2 2 -1 -2 180.0 -DE/DX = 0.0|-DE/DX = 0.0 180.0 1 (5D, 7F) 1 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 2 9 No pseudopotential on this center. 3 9 No pseudopotential on this center. 4 31 No pseudopotential on this center. 5 54 26 F and up 2 2 2 2 20.8815570 20.7834430 5.2533890 5.3611880 -23.08929500 -30.07447500 -0.28822700 -0.38692400 0.00000000 0.00000000 0.00000000 0.00000000 S - F 2 2 2 2 2 2 2 40.0051840 17.8122140 9.3041500 20.8815570 20.7834430 5.2533890 5.3611880 49.99796200 281.01330300 61.53825500 23.08929500 30.07447500 0.28822700 0.38692400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - F 2 2 2 2 2 2 2 2 15.7017720 15.2586080 9.2921840 8.5590030 20.8815570 20.7834430 5.2533890 5.3611880 67.43914200 134.87471100 14.66330000 29.35473000 23.08929500 30.07447500 0.28822700 0.38692400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - F 2 2 2 2 2 2 2 2 2 2 15.1856000 14.2845000 7.1218890 6.9919630 0.6239460 0.6472840 20.8815570 20.7834430 5.2533890 5.3611880 35.43690800 53.19577200 9.04623200 13.22368100 0.08485300 0.04415500 23.08929500 30.07447500 0.28822700 0.38692400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5 5 4 1.56e+00 60 F 0 0 0 0 0 370.3058064 AuxInfo=1/1/N:2;3;4;1,5/E:;;;(1,2)/rA:5nXeFFGaXe/rB:;;s1s2s3;s1;/rC:0,0,.5431;0,1.6192,3.6808;0,-1.6192,3.6808;0,0,3.1932;0,0,-3.272;/R:/0/N:2,3,4,5,1/E:(1,2) 0.000000 3.530914 0.000000 3.530914 3.238470 0.000000 2.650138 1.691059 1.691059 0.000000 3.815041 7.138846 7.138846 6.465179 0.000000 F2GaXe2(1+) C2V 4 C2V 4 C2 2 0 0 0 0 0 370.3058064 AuxInfo=1/1/N:2;3;4;1,5/E:;;;(1,2)/rA:5nXeFFGaXe/rB:;;s1s2s3;s1;/rC:0,0,-.4292;0,1.6192,-3.5669;0,-1.6192,-3.5669;0,0,-3.0793;0,0,3.3859;/R:/0/N:2,3,4,5,1/E:(1,2) 5.0728300 0.1893769 0.1825616 -379.13128 -48.47732 -42.80852 -42.80652 -42.80166 -26.48338 -26.48338 -8.66686 -8.52002 -6.71168 -6.40341 -6.39910 -6.39867 -6.25404 -6.25356 -6.25356 -4.81021 -4.80718 -4.80089 -2.93442 -2.93261 -2.93211 -2.92737 -2.92736 -2.78443 -2.78423 -2.78422 -2.78369 -2.78369 -1.77704 -1.76032 -1.52460 -1.52307 -1.51856 -1.51057 -1.49931 -1.27544 -1.12999 -0.90522 -0.86192 -0.85165 -0.84632 -0.83085 -0.83035 -0.74116 -0.70750 -0.70362 -0.57791 -0.57433 -0.57425 -0.18036 -0.13669 -0.05416 -0.01625 0.00861 0.05467 0.07989 0.08152 0.09128 0.10414 0.11395 0.15476 0.15477 0.15886 0.18946 0.20429 0.20621 0.20644 0.21271 0.23843 0.23900 0.24834 0.25308 0.26469 0.28833 0.31046 0.33255 0.35754 0.41852 0.52646 0.58148 0.60671 0.65165 0.65943 0.67575 0.67617 0.69933 0.73360 0.73952 0.78766 0.82327 0.84385 0.86818 0.87342 0.89441 0.89694 0.89821 0.92106 0.95324 0.95687 0.96544 1.00881 1.02798 1.02880 1.02996 1.02997 1.03192 1.03192 1.03291 1.03662 1.04237 1.11495 1.14253 1.30732 1.33143 1.35807 1.43668 1.43807 1.44386 1.45475 1.45703 1.46901 1.51011 1.53582 1.56661 1.56717 1.56762 1.59228 1.61747 1.63584 1.74120 2.12112 2.13671 2.15065 2.15581 2.19134 2.28781 2.28855 2.31627 2.38517 2.47593 2.50984 2.58316 2.66346 2.73578 2.84746 3.36710 3.37535 3.38039 3.38047 3.38122 3.38965 3.45532 3.47013 3.51960 3.51960 3.51999 3.52003 3.52044 3.52044 3.52494 3.58772 3.59956 3.60918 3.67514 3.80415 3.85664 4.02029 4.11947 4.34959 4.68988 4.85748 5.01779 5.52398 7.19215 7.19507 7.20326 7.20462 7.20765 7.20865 7.20891 7.21798 7.23057 7.23268 7.23400 7.23648 7.26756 7.34091 8.70188 8.71075 8.71114 8.72974 8.91580 8.94474 9.01701 9.05568 9.20921 9.27676 34.40601 34.41301 34.53542 34.53554 34.55091 34.56144 45.05076 45.16578 58.38729 58.56387 109.05695 109.16498 1-A1. 0.0000 0.0000 -6.2738 6.2738 -70.0788 -81.1962 -46.3984 -0.0000 -0.0000 -0.0000 -4.1877 -15.3050 19.4927 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -44.3559 0.0000 -0.0000 -13.8371 0.0000 0.0000 24.4059 0.0000 -73.6174 -252.6012 -3055.8568 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -52.1952 -541.2886 -700.1264 -0.0000 -0.0000 -0.0000 0 0 0 0 0 370.3058064 AuxInfo=1/1/N:2;3;4;1,5/E:;;;(1,2)/rA:5nXeFFGaXe/rB:;;s1s2s3;s1;/rC:0,0,.5695;0,1.6227,3.6781;0,-1.6227,3.6781;0,0,3.2016;0,0,-3.3014;/R:/0/N:2,3,4,5,1/E:(1,2) 0.000000 3.506668 0.000000 3.506668 3.245417 0.000000 2.632082 1.691235 1.691235 0.000000 3.870893 7.165670 7.165670 6.502975 0.000000 F2GaXe2(1+) C2V 4 C2V 4 C2 2 0 0 0 0 0 370.3058064 AuxInfo=1/1/N:2;3;4;1,5/E:;;;(1,2)/rA:5nXeFFGaXe/rB:;;s1s2s3;s1;/rC:0,0,-.4553;0,1.6227,-3.5639;0,-1.6227,-3.5639;0,0,-3.0874;0,0,3.4156;/R:/0/N:2,3,4,5,1/E:(1,2) 5.0511350 0.1871102 0.1804267 = 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 (A1)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(A1)|(A1)|(B1)|(B2)|(A1)|(B2)|(B1)|(A1)|(B2)|(A1)|(B1)|(A1)|(B1)|(B2)|(A1)|(A2)|(A1)|(B2)|(B1)|(A1)|(A2)|(A1)|(B2)|(A1)|(A1)|(A1)|(B2)|(A2)|(A1)|(B1)|(A1)|(B2)|(A1)|(B1)|(A2)|(B2)|(A1)|(B1)|(B2)|(B1)|(B2)|(A1) (A1)|(B1)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A2)|(A1)|(B1)|(A1)|(A2)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(B1)|(B2)|(A1)|(B1)|(A2)|(A1)|(B1)|(B2)|(A1)|(B2)|(A1)|(B2)|(A1)|(B1)|(A1)|(A2)|(B2)|(B1)|(A1)|(A1)|(A2)|(B2)|(B1)|(B2)|(A1)|(A2)|(A1)|(B2)|(B1)|(B1)|(B2)|(A1)|(A2)|(B1)|(A1)|(B2)|(B2)|(A2)|(A1)|(B2)|(A1)|(B1)|(A1)|(B1)|(B2)|(A1)|(B1)|(B2)|(B1)|(A1)|(B2)|(A2)|(A1)|(B1)|(A2)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(B1)|(A1)|(A2)|(B2)|(A1)|(B2)|(A2)|(A1)|(A2)|(B1)|(A1)|(B1)|(B2)|(B2)|(A1)|(B1)|(B2)|(A2)|(B1)|(A2)|(A1)|(B2)|(B1)|(B2)|(B1)|(A1)|(A1)|(A1)|(B2)|(B1)|(A1)|(A2)|(B2)|(B1)|(B2)|(A1)|(A1)|(B2)|(A1)|(B2)|(A1)|(A1)|(A1)|(B1)|(A1)|(A2)|(B2)|(B1)|(A1)|(A2)|(B2)|(B2)|(B1)|(A2)|(A1)|(B2)|(A1)|(B1)|(A2)|(A1)|(B2)|(A2)|(A1)|(B1)|(B2)|(B2)|(A1)|(B1)|(B2)|(B1)|(A1)|(B2)|(A1)|(A1)|(A1)|(B2)|(A1)|(A1)|(A1) 0.5656063396e-01 0.2426325414e+00 0.5656063396e-01 -0.2967302134e+00 -0.1166839562e+01 -0.2967302134e+00 0.1164368416e+01 -0.1760299989e+01 -0.27803451203386e+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=307870233. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.34D-03 Max=1.43D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.67D-04 Max=1.46D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.11D-04 Max=3.74D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.84D-05 Max=1.56D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.76D-05 Max=5.69D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=7.73D-06 Max=2.10D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.26D-06 Max=7.63D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=5.42D-07 Max=1.46D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.10D-07 Max=3.44D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.06D-08 Max=4.94D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=8.68D-09 Max=2.96D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.15D-09 Max=4.68D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.14D-10 Max=1.44D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.49D-10 Max=2.92D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 0 RMS=3.23D-11 Max=8.24D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 14 iterations. End of Minotr F.D. properties file 721 does not exist. 1 2 3 4 5 54 9 9 31 54 0.000000000 0.000000000 0.002846658 -0.000000000 0.000177200 -0.000528681 -0.000000000 -0.000177200 -0.000528681 0.000000000 0.000000000 -0.001348402 0.000000000 0.000000000 -0.000440893 0.002846658 0.000846083 0.5655010131e-01 0.2425353628e+00 0.5655010131e-01 -0.2967579765e+00 -0.1166874625e+01 -0.2967579765e+00 0.1164317639e+01 -0.1760390577e+01 -0.27803451806235e+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=307870233. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.33D-03 Max=1.43D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.66D-04 Max=1.44D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.10D-04 Max=3.72D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.85D-05 Max=1.58D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.77D-05 Max=5.73D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=7.74D-06 Max=2.13D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.24D-06 Max=7.57D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=5.37D-07 Max=1.44D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.10D-07 Max=3.34D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.20D-08 Max=5.71D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.00D-08 Max=3.36D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.26D-09 Max=4.46D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.68D-10 Max=1.61D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.55D-10 Max=3.30D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 0 RMS=3.22D-11 Max=8.62D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 14 iterations. End of Minotr F.D. properties file 721 does not exist. 0.5654363098e-01 0.2425102252e+00 0.5654363098e-01 -0.2967554019e+00 -0.1166873470e+01 -0.2967554019e+00 0.1164301287e+01 -0.1760384274e+01 -0.27803451905948e+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=307870233. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.33D-03 Max=1.43D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.65D-04 Max=1.44D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.10D-04 Max=3.72D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.84D-05 Max=1.58D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.76D-05 Max=5.73D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=7.74D-06 Max=2.14D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.24D-06 Max=7.56D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=5.36D-07 Max=1.44D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.09D-07 Max=3.30D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.28D-08 Max=6.06D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.06D-08 Max=3.50D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.29D-09 Max=4.51D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.84D-10 Max=1.65D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.57D-10 Max=3.45D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 0 RMS=3.23D-11 Max=8.80D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 14 iterations. End of Minotr F.D. properties file 721 does not exist. 0.5653172770e-01 0.2424885666e+00 0.5653172770e-01 -0.2967265554e+00 -0.1166804657e+01 -0.2967265554e+00 0.1164281762e+01 -0.1760257768e+01 -0.27803451958894e+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=307870233. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.33D-03 Max=1.43D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.65D-04 Max=1.44D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.10D-04 Max=3.72D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.84D-05 Max=1.58D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.76D-05 Max=5.72D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=7.75D-06 Max=2.15D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.24D-06 Max=7.60D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=5.36D-07 Max=1.44D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.09D-07 Max=3.29D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.27D-08 Max=6.05D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.06D-08 Max=3.49D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.28D-09 Max=4.47D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.76D-10 Max=1.64D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.56D-10 Max=3.48D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 0 RMS=3.24D-11 Max=8.87D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 14 iterations. End of Minotr F.D. properties file 721 does not exist. 7 -2778.58499063 0.5652737194e-01 0.2424827840e+00 0.5652737194e-01 -0.2967145720e+00 -0.1166776813e+01 -0.2967145720e+00 0.1164275538e+01 -0.1760205957e+01 -0.27803451965817e+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=307870233. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.33D-03 Max=1.43D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.65D-04 Max=1.45D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.10D-04 Max=3.72D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.84D-05 Max=1.58D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.76D-05 Max=5.72D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=7.75D-06 Max=2.15D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.24D-06 Max=7.63D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=5.36D-07 Max=1.44D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.09D-07 Max=3.29D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.27D-08 Max=6.04D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.06D-08 Max=3.49D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.28D-09 Max=4.45D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.73D-10 Max=1.63D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.56D-10 Max=3.49D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 0 RMS=3.25D-11 Max=8.91D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 14 iterations. End of Minotr F.D. properties file 721 does not exist. PT1362S 2021-04-25T23:52:21.000 1-A1. Mulliken charges: 1 1 2 3 4 5 Xe F F Ga Xe 0.326689 -0.344570 -0.344570 1.339267 0.023184 1.00000 -379.13114 -48.47723 -42.80842 -42.80643 -42.80155 -26.48340 -26.48340 -8.66802 -8.51860 -6.71163 -6.40457 -6.40029 -6.39983 -6.25261 -6.25215 -6.25214 -4.81014 -4.80718 -4.80079 -2.93560 -2.93379 -2.93327 -2.92855 -2.92854 -2.78300 -2.78280 -2.78279 -2.78228 -2.78228 -1.77729 -1.76024 -1.52469 -1.52305 -1.51848 -1.51070 -1.49917 -1.27704 -1.12846 -0.90555 -0.86242 -0.85209 -0.84645 -0.83103 -0.83044 -0.74212 -0.70873 -0.70463 -0.57675 -0.57294 -0.57286 -0.17874 -0.13670 -0.05474 -0.01520 0.00736 0.05431 0.07972 0.07975 0.09042 0.10405 0.11251 0.15325 0.15503 0.15909 0.19127 0.20501 0.20715 0.20765 0.21376 0.23965 0.24011 0.24855 0.25317 0.26744 0.28795 0.31092 0.33347 0.35970 0.41678 0.52060 0.58143 0.60794 0.65046 0.65962 0.67374 0.67600 0.69856 0.73286 0.73604 0.78795 0.81943 0.84530 0.86600 0.87051 0.89587 0.89588 0.89697 0.92237 0.95422 0.95808 0.96551 1.01019 1.02929 1.03026 1.03143 1.03144 1.03331 1.03331 1.03391 1.03713 1.04318 1.12049 1.14677 1.31098 1.32780 1.35829 1.43894 1.44126 1.44470 1.45652 1.45859 1.46821 1.51160 1.53945 1.56840 1.56843 1.57214 1.58288 1.61338 1.63117 1.73613 2.11959 2.13469 2.15228 2.15520 2.19248 2.28769 2.29093 2.31745 2.38518 2.47258 2.51986 2.58672 2.65619 2.73346 2.85029 3.36611 3.37712 3.37921 3.37928 3.38070 3.38927 3.45958 3.47437 3.52103 3.52103 3.52128 3.52131 3.52185 3.52185 3.52560 3.58946 3.59990 3.61036 3.67407 3.80219 3.85829 4.03781 4.11900 4.35247 4.71569 4.85032 5.01805 5.51701 7.19190 7.19468 7.20332 7.20454 7.20784 7.20849 7.20872 7.21809 7.22990 7.23270 7.23376 7.23675 7.26677 7.34296 8.70113 8.71009 8.71153 8.73017 8.91366 8.95085 9.02001 9.05090 9.21024 9.27906 34.40503 34.41231 34.53662 34.53673 34.55131 34.56263 45.04457 45.16733 58.39276 58.56526 109.05611 109.16537 1-A1. Mulliken charges: 1 1 2 3 4 5 Xe F F Ga Xe 0.331345 -0.344965 -0.344965 1.336957 0.021628 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 -6.4098 6.4098 -70.0705 -81.2386 -46.0873 -0.0000 -0.0000 0.0000 -4.2717 -15.4398 19.7115 -0.0000 -0.0000 0.0000 0.0000 0.0000 -47.0335 0.0000 0.0000 -13.9957 0.0000 0.0000 24.4384 0.0000 -73.5925 -253.4361 -3083.7900 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -52.3062 -547.5705 -707.2684 -0.0000 -0.0000 -0.0000 (A1)|(B1)|(A1)|(B2)|(A1)|(B1)|(B2)|(A1)|(A2)|(B1)|(A1)|(A1)|(B2)|(B1)|(A1)|(B2)|(B1)|(A1)|(A2)|(A1)|(A2)|(B2)|(B1)|(A1)|(B1)|(A1)|(A1)|(B2)|(B2)|(A1)|(B2)|(A1)|(B1)|(A2)|(A1)|(B1)|(B2)|(A1)|(A1)|(A2)|(B2)|(B1)|(A1)|(A2)|(A1)|(B2)|(B1)|(B2)|(A2)|(A1)|(B2)|(B1)|(B2)|(B1)|(A1)|(A2)|(B2)|(B1)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(B1)|(B2)|(A1)|(B1)|(B2)|(A2)|(A1)|(B1)|(B2)|(A1)|(A2)|(A1)|(A1)|(B1)|(B2)|(A1)|(B1)|(A1)|(A2)|(A1)|(B2)|(A2)|(B2)|(B1)|(A1)|(A2)|(A1)|(B1)|(B2)|(B2)|(A1)|(B1)|(A1)|(B2)|(B1)|(A2)|(A1)|(B2)|(B1)|(A2)|(A1)|(B2)|(B1)|(B2)|(B1)|(A1)|(B1)|(A1)|(A2)|(B2)|(B2)|(A1)|(A1)|(B2)|(A1)|(B2)|(A1)|(A1)|(A1)|(B1)|(A1)|(A2)|(B2)|(A2)|(B1)|(A1)|(B2)|(B2)|(B1)|(A2)|(A1)|(B2)|(A1)|(B1)|(A2)|(A1)|(B2)|(A2)|(A1)|(B1)|(B2)|(B2)|(A1)|(B1)|(B2)|(B1)|(B2)|(A1)|(A1)|(A1)|(A1)|(B2)|(A1)|(A1)|(A1) (A1)|(B1)|(A1)|(B2)|(A1)|(B1)|(B2)|(A1)|(A2)|(B1)|(A1)|(A1)|(B2)|(B1)|(A1)|(B2)|(B1)|(A1)|(A2)|(A1)|(A2)|(B2)|(B1)|(A1)|(B1)|(A1)|(A1)|(B2)|(B2)|(A1)|(B2)|(A1)|(B1)|(A2)|(B1)|(A1)|(B2)|(A1)|(A1)|(A2)|(B2)|(B1)|(A1)|(A2)|(A1)|(B2)|(B1)|(B2)|(A2)|(A1)|(B2)|(B1)|(B2)|(B1)|(A1)|(A2)|(B2)|(B1)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(B1)|(B2)|(A1)|(B1)|(A2)|(B2)|(A1)|(B1)|(B2)|(A2)|(A1)|(A1)|(A1)|(B1)|(B2)|(A1)|(B1)|(A1)|(A2)|(A1)|(B2)|(A2)|(B2)|(B1)|(A1)|(A2)|(A1)|(B1)|(B2)|(B2)|(A1)|(B1)|(A1)|(B2)|(B1)|(A2)|(A1)|(B2)|(B1)|(A2)|(A1)|(B2)|(B1)|(B2)|(B1)|(A1)|(B1)|(A1)|(A2)|(B2)|(B2)|(A1)|(A1)|(B2)|(A1)|(B2)|(A1)|(A1)|(A1)|(B1)|(A1)|(A2)|(B2)|(A2)|(B1)|(A1)|(B2)|(B2)|(B1)|(A2)|(A1)|(B2)|(A1)|(B1)|(A1)|(A2)|(B2)|(A2)|(A1)|(B1)|(B2)|(B2)|(A1)|(B1)|(B2)|(B1)|(B2)|(A1)|(A1)|(A1)|(A1)|(B2)|(A1)|(A1)|(A1) (A1)|(A1)|(B1)|(A1)|(B2)|(B2)|(A1)|(A1)|(A1)|(A1)|(A1)|(B1)|(B2)|(A1)|(B1)|(B2)|(B1)|(A1)|(B2)|(A1)|(B1)|(B2)|(A2)|(A1)|(A1)|(B1)|(B2)|(A2)|(A1)|(A1)|(B2)|(A1)|(B1)|(A2)|(B2)|(A1)|(A1)|(A1)|(A1)|(B2)|(A1)|(B1)|(B2)|(A2)|(A1)|(B1)|(B2)|(A1)|(B1)|(B2) (A1)|(A1)|(B1)|(A1)|(B2)|(B2)|(A1)|(A1)|(A1)|(A1)|(A1)|(B1)|(B2)|(A1)|(B1)|(B2)|(B1)|(A1)|(B2)|(A1)|(B1)|(B2)|(A2)|(A1)|(A1)|(B1)|(B2)|(A2)|(A1)|(A1)|(B2)|(A1)|(B1)|(A2)|(B2)|(A1)|(A1)|(A1)|(A1)|(B2)|(A1)|(B1)|(B2)|(A2)|(A1)|(B1)|(B2)|(A1)|(B1)|(B2) 0 1-A1 -2778.5849906 -2780.3451966 5.518E-9 3.255E-5 C02V [C2(Ga1Xe1Xe1),SGV(F2)] 0. 0. 2.5980656 0.000000000 0.000000000 -0.000025266 -0.000000000 0.000008931 -0.000046084 -0.000000000 -0.000008931 -0.000046084 0.000000000 0.000000000 0.000103175 0.000000000 -0.000000000 0.000014259 370.3058064 AuxInfo=1/1/N:2;3;4;1,5/E:;;;(1,2)/rA:5nXeFFGaXe/rB:;;s1s2s3;s1;/rC:0,0,.5695;0,1.6227,3.6781;0,-1.6227,3.6781;0,0,3.2016;0,0,-3.3014;/R:/0/N:2,3,4,5,1/E:(1,2) Gaussian 16 GINC-NODE15 CERPA Def2-TZVP EM64L-G16RevB.01 4 C2V[C2(GaXeXe),SGV(F2)] RMP2-FC Gen Freq #NGeom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(FC)/ChkBas Freq 0 0 0 0 0 370.3058064 AuxInfo=1/1/N:2;3;4;1,5/E:;;;(1,2)/rA:5nXeFFGaXe/rB:;;s1s2s3;s1;/rC:0,0,.5695;0,1.6227,3.6781;0,-1.6227,3.6781;0,0,3.2016;0,0,-3.3014;/R:/0/N:2,3,4,5,1/E:(1,2) Def2-TZVP Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 1 1 2 3 4 5 4 4 2.6321 3.8709 1.6912 1.6912 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 1 1 2 4 4 4 2 3 3 106.3659 106.3659 147.2681 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A4 A5 4 4 1 1 5 5 2 2 -1 -2 180.0 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.0 D1 1 4 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. 0.00080 0.00383 0.00418 0.01599 0.04011 0.05026 0.07634 0.35669 0.35835 Angle between quadratic step and forces= 41.50 degrees. 1 2 0.00143550 0.00000075 0.00000075 0.00000000 R1 R2 R3 R4 A1 A2 A3 A4 A5 D1 4.97391 7.31493 3.19597 3.19597 1.85644 1.85644 2.57031 3.14159 3.14159 3.14159 0.00001 -0.00001 -0.00000 -0.00000 -0.00005 -0.00005 0.00010 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00084 -0.00280 -0.00007 -0.00007 -0.00103 -0.00103 0.00205 -0.00000 -0.00000 -0.00000 0.00084 -0.00280 -0.00007 -0.00007 -0.00103 -0.00103 0.00205 0.00000 0.00000 0.00000 4.97476 7.31213 3.19590 3.19590 1.85541 1.85541 2.57237 3.14159 3.14159 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000039 0.002998 0.001435 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.782272e-07 0.000000 3.506668 0.000000 3.506668 3.245417 0.000000 2.632082 1.691235 1.691235 0.000000 3.870893 7.165670 7.165670 6.502975 0.000000 F2GaXe2(1+) C2V 4 C2V 4 C2 2 0 0 0 0 0 370.3058064 AuxInfo=1/1/N:2;3;4;1,5/E:;;;(1,2)/rA:5nXeFFGaXe/rB:;;s1s2s3;s1;/rC:0,0,-.4553;0,1.6227,-3.5639;0,-1.6227,-3.5639;0,0,-3.0874;0,0,3.4156;/R:/0/N:2,3,4,5,1/E:(1,2) 5.0511350 0.1871102 0.1804267 (A1)|(A1)|(B1)|(A1)|(B2)|(B2)|(A1)|(A1)|(A1)|(A1)|(A1)|(B1)|(B2)|(A1)|(B1)|(B2)|(B1)|(A1)|(B2)|(A1)|(B1)|(B2)|(A2)|(A1)|(A1)|(B1)|(B2)|(A2)|(A1)|(A1)|(B2)|(A1)|(B1)|(A2)|(B2)|(A1)|(A1)|(A1)|(A1)|(B2)|(A1)|(B1)|(B2)|(A2)|(A1)|(B1)|(B2)|(A1)|(B1)|(B2) (A1)|(B1)|(A1)|(B2)|(A1)|(B1)|(B2)|(A1)|(A2)|(B1)|(A1)|(A1)|(B2)|(B1)|(A1)|(B2)|(B1)|(A1)|(A2)|(A1)|(A2)|(B2)|(B1)|(A1)|(B1)|(A1)|(A1)|(B2)|(B2)|(A1)|(B2)|(A1)|(B1)|(A2)|(B1)|(A1)|(B2)|(A1)|(A1)|(A2)|(B2)|(B1)|(A1)|(A2)|(A1)|(B2)|(B1)|(B2)|(A2)|(A1)|(B2)|(B1)|(B2)|(B1)|(A1)|(A2)|(B2)|(B1)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(B1)|(B2)|(A1)|(B1)|(A2)|(B2)|(A1)|(B1)|(B2)|(A2)|(A1)|(A1)|(A1)|(B1)|(B2)|(A1)|(B1)|(A1)|(A2)|(A1)|(B2)|(A2)|(B2)|(B1)|(A1)|(A2)|(A1)|(B1)|(B2)|(B2)|(A1)|(B1)|(A1)|(B2)|(B1)|(A2)|(A1)|(B2)|(B1)|(A2)|(A1)|(B2)|(B1)|(B2)|(B1)|(A1)|(B1)|(A1)|(A2)|(B2)|(B2)|(A1)|(A1)|(B2)|(A1)|(B2)|(A1)|(A1)|(A1)|(B1)|(A1)|(A2)|(B2)|(A2)|(B1)|(A1)|(B2)|(B2)|(B1)|(A2)|(A1)|(B2)|(A1)|(B1)|(A1)|(A2)|(B2)|(A2)|(A1)|(B1)|(B2)|(B2)|(A1)|(B1)|(B2)|(B1)|(B2)|(A1)|(A1)|(A1)|(A1)|(B2)|(A1)|(A1)|(A1) 1 -2778.58499063 0.5652737079e-01 0.2424827806e+00 0.5652737079e-01 -0.2967145684e+00 -0.1166776802e+01 -0.2967145684e+00 0.1164275535e+01 -0.1760205938e+01 -0.27803451965635e+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=307870233. 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= 2.49D+01 2.23D+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= 1.58D+00 3.21D-01. 15 vectors produced by pass 2 Test12= 4.44D-14 5.56D-09 XBig12= 9.84D-02 1.08D-01. 15 vectors produced by pass 3 Test12= 4.44D-14 5.56D-09 XBig12= 4.59D-03 1.98D-02. 15 vectors produced by pass 4 Test12= 4.44D-14 5.56D-09 XBig12= 1.01D-04 3.88D-03. 15 vectors produced by pass 5 Test12= 4.44D-14 5.56D-09 XBig12= 2.96D-06 4.47D-04. 14 vectors produced by pass 6 Test12= 4.44D-14 5.56D-09 XBig12= 3.95D-08 4.54D-05. 12 vectors produced by pass 7 Test12= 4.44D-14 5.56D-09 XBig12= 4.04D-10 4.52D-06. 5 vectors produced by pass 8 Test12= 4.44D-14 5.56D-09 XBig12= 4.10D-12 4.65D-07. 3 vectors produced by pass 9 Test12= 4.44D-14 5.56D-09 XBig12= 7.64D-14 7.70D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 124 with 15 vectors. End of Minotr F.D. properties file 721 does not exist. 0.5652737079e-01 0.2424827806e+00 0.5652737079e-01 -0.2967145684e+00 -0.1166776802e+01 -0.2967145684e+00 0.1646534252e+01 -0.1760205938e+01 -0.27803451965635e+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=3.33D-03 Max=1.43D-01 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=7.65D-04 Max=1.45D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.10D-04 Max=3.72D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.84D-05 Max=1.58D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.76D-05 Max=5.72D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=7.75D-06 Max=2.15D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.24D-06 Max=7.63D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=5.36D-07 Max=1.44D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.09D-07 Max=3.29D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.27D-08 Max=6.04D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.06D-08 Max=3.49D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.28D-09 Max=4.45D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.73D-10 Max=1.63D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.56D-10 Max=3.49D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 0 RMS=3.25D-11 Max=8.91D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 14 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 PT12592.300S 2021-04-26T00:52:12.000 -379.13114 -48.47723 -42.80842 -42.80643 -42.80155 -26.48340 -26.48340 -8.66802 -8.51860 -6.71163 -6.40457 -6.40029 -6.39983 -6.25261 -6.25215 -6.25214 -4.81014 -4.80718 -4.80079 -2.93560 -2.93379 -2.93327 -2.92855 -2.92854 -2.78300 -2.78280 -2.78279 -2.78228 -2.78228 -1.77729 -1.76024 -1.52469 -1.52305 -1.51848 -1.51070 -1.49917 -1.27704 -1.12846 -0.90555 -0.86242 -0.85209 -0.84645 -0.83103 -0.83044 -0.74212 -0.70873 -0.70463 -0.57675 -0.57294 -0.57286 -0.17874 -0.13670 -0.05474 -0.01520 0.00736 0.05431 0.07972 0.07975 0.09042 0.10405 0.11251 0.15325 0.15503 0.15909 0.19127 0.20501 0.20715 0.20765 0.21376 0.23965 0.24011 0.24855 0.25317 0.26744 0.28795 0.31092 0.33347 0.35970 0.41678 0.52060 0.58143 0.60794 0.65046 0.65962 0.67374 0.67600 0.69856 0.73286 0.73604 0.78795 0.81943 0.84530 0.86600 0.87051 0.89587 0.89588 0.89697 0.92237 0.95422 0.95808 0.96551 1.01019 1.02929 1.03026 1.03143 1.03144 1.03331 1.03331 1.03391 1.03713 1.04318 1.12049 1.14677 1.31098 1.32780 1.35829 1.43894 1.44126 1.44470 1.45652 1.45859 1.46821 1.51160 1.53945 1.56840 1.56843 1.57214 1.58288 1.61338 1.63117 1.73613 2.11959 2.13469 2.15228 2.15520 2.19248 2.28769 2.29093 2.31745 2.38518 2.47258 2.51986 2.58672 2.65619 2.73346 2.85029 3.36611 3.37712 3.37921 3.37928 3.38070 3.38927 3.45958 3.47437 3.52103 3.52103 3.52128 3.52131 3.52185 3.52185 3.52560 3.58946 3.59990 3.61036 3.67407 3.80219 3.85829 4.03781 4.11900 4.35247 4.71569 4.85032 5.01805 5.51701 7.19190 7.19468 7.20332 7.20454 7.20784 7.20849 7.20872 7.21809 7.22990 7.23270 7.23376 7.23675 7.26677 7.34296 8.70113 8.71009 8.71153 8.73017 8.91366 8.95085 9.02001 9.05090 9.21024 9.27906 34.40503 34.41231 34.53662 34.53673 34.55131 34.56263 45.04457 45.16733 58.39276 58.56526 109.05611 109.16537 1-A1. Mulliken charges: 1 1 2 3 4 5 Xe F F Ga Xe 0.331345 -0.344965 -0.344965 1.336956 0.021628 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 Xe F F Ga Xe 0.331345 -0.344965 -0.344965 1.336956 0.021628 1.00000 49.040 0.000 57.879 0.000 0.000 90.783 53.846 0.000 58.299 0.000 0.000 70.051 -2.0160 -0.0086 -0.0053 0.0046 0.4493 0.6017 10.8796 11.1860 34.2703 1 2 3 4 5 6 7 8 9 B2|B1|A1|B2|A1|B1|A1|A1|B2 10.8795 11.1860 34.2703 100.0950 153.7408 163.3713 189.8794 717.7358 860.9165 51.2208 66.3491 91.4182 23.3722 24.4598 27.9473 54.4657 19.5032 25.0364 0.0036 0.0049 0.0633 0.1380 0.3406 0.4395 1.1570 5.9195 10.9331 0.2580 0.2510 4.4978 1.9142 20.8832 38.2986 103.5423 43.7449 75.9909 -0.00 0.46 -0.00 0.00 -0.37 -0.45 0.00 -0.37 0.45 0.00 -0.24 -0.00 0.00 -0.23 0.00 0.56 0.00 0.00 -0.51 -0.00 -0.00 -0.51 -0.00 0.00 -0.34 -0.00 -0.00 -0.24 -0.00 0.00 -0.00 -0.00 -0.35 0.00 0.01 -0.37 0.00 -0.01 -0.37 0.00 0.00 -0.40 0.00 0.00 0.67 -0.00 0.13 -0.00 -0.00 -0.02 0.68 -0.00 -0.02 -0.68 0.00 -0.23 0.00 0.00 -0.00 0.00 0.00 0.00 -0.22 0.00 0.18 0.67 0.00 -0.18 0.67 -0.00 0.00 0.04 -0.00 -0.00 0.00 -0.04 -0.00 -0.00 -0.64 0.00 0.00 -0.64 -0.00 0.00 0.42 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.29 0.00 -0.29 -0.34 0.00 0.29 -0.34 -0.00 0.00 0.72 0.00 0.00 0.01 -0.00 0.00 0.00 0.00 0.68 -0.19 0.00 -0.68 -0.19 -0.00 0.00 0.10 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.63 0.19 0.00 -0.63 -0.19 -0.00 0.35 -0.00 0.00 0.00 -0.00 54 9 9 31 54 298.150 1.00000 1 2 3 4 5 54 9 9 31 54 131.90420 18.99840 18.99840 68.92558 131.90420 370.73079 0.0 0.0 1.0 0.0 1.0 -0.0 1.0 0.0 0.0 asymmetric 2 0.24242 0.00898 0.00866 5.05114 0.18711 0.18043 13410.6 15.65 16.09 49.31 144.01 221.20 235.05 273.19 1032.66 1238.67 0.005108 0.013384 0.014328 -0.036331 -2780.340089 -2780.331813 -2780.330868 -2780.381528 8.399 20.858 106.621 0.000 0.000 0.000 0.889 2.981 43.624 0.889 2.981 30.534 6.621 14.896 32.464 1 0.593 1.987 7.844 2 0.593 1.987 7.788 3 0.594 1.983 5.565 4 0.604 1.949 3.452 5 0.619 1.899 2.625 6 0.623 1.887 2.510 7 0.633 1.854 2.229 0.514113e+17 16.711059 38.478635 0.114945e+20 19.060492 43.888404 0.174370e+03 2.241473 5.161181 1 0.190451e+02 1.279783 2.946808 2 0.185231e+02 1.267713 2.919016 3 0.603989e+01 0.781029 1.798385 4 0.205029e+01 0.311815 0.717981 5 0.131746e+01 0.119737 0.275706 6 0.123616e+01 0.092076 0.212013 7 0.105408e+01 0.022875 0.052673 0.389857e+05 4.590905 10.570950 1 0.195516e+02 1.291183 2.973059 2 0.190298e+02 1.279434 2.946006 3 0.656055e+01 0.816940 1.881074 4 0.261038e+01 0.416703 0.959494 5 0.190915e+01 0.280840 0.646658 6 0.183345e+01 0.263270 0.606202 7 0.166666e+01 0.221847 0.510821 0.100000e+01 0.000000 0.000000 0.280570e+09 8.448042 19.452335 0.105086e+07 6.021544 13.865118 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 -6.4098 6.4098 -70.0705 -81.2386 -46.0873 -0.0000 -0.0000 -0.0000 -4.2717 -15.4398 19.7115 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -47.0335 0.0000 -0.0000 -13.9957 0.0000 0.0000 24.4384 0.0000 -73.5925 -253.4361 -3083.7898 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -52.3062 -547.5705 -707.2684 -0.0000 -0.0000 -0.0000 (A1)|(B1)|(A1)|(B2)|(A1)|(B1)|(B2)|(A1)|(A2)|(B1)|(A1)|(A1)|(B2)|(B1)|(A1)|(B2)|(B1)|(A1)|(A2)|(A1)|(A2)|(B2)|(B1)|(A1)|(B1)|(A1)|(A1)|(B2)|(B2)|(A1)|(B2)|(A1)|(B1)|(A2)|(B1)|(A1)|(B2)|(A1)|(A1)|(A2)|(B2)|(B1)|(A1)|(A2)|(A1)|(B2)|(B1)|(B2)|(A2)|(A1)|(B2)|(B1)|(B2)|(B1)|(A1)|(A2)|(B2)|(B1)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(B1)|(B2)|(A1)|(B1)|(A2)|(B2)|(A1)|(B1)|(B2)|(A2)|(A1)|(A1)|(A1)|(B1)|(B2)|(A1)|(B1)|(A1)|(A2)|(A1)|(B2)|(A2)|(B2)|(B1)|(A1)|(A2)|(A1)|(B1)|(B2)|(B2)|(A1)|(B1)|(A1)|(B2)|(B1)|(A2)|(A1)|(B2)|(B1)|(A2)|(A1)|(B2)|(B1)|(B2)|(B1)|(A1)|(B1)|(A1)|(A2)|(B2)|(B2)|(A1)|(A1)|(B2)|(A1)|(B2)|(A1)|(A1)|(A1)|(B1)|(A1)|(A2)|(B2)|(A2)|(B1)|(A1)|(B2)|(B2)|(B1)|(A2)|(A1)|(B2)|(A1)|(B1)|(A1)|(A2)|(B2)|(A2)|(A1)|(B1)|(B2)|(B2)|(A1)|(B1)|(B2)|(B1)|(B2)|(A1)|(A1)|(A1)|(A1)|(B2)|(A1)|(A1)|(A1) (A1)|(A1)|(B1)|(A1)|(B2)|(B2)|(A1)|(A1)|(A1)|(A1)|(A1)|(B1)|(B2)|(A1)|(B1)|(B2)|(B1)|(A1)|(B2)|(A1)|(B1)|(B2)|(A2)|(A1)|(A1)|(B1)|(B2)|(A2)|(A1)|(A1)|(B2)|(A1)|(B1)|(A2)|(B2)|(A1)|(A1)|(A1)|(A1)|(B2)|(A1)|(B1)|(B2)|(A2)|(A1)|(B1)|(B2)|(A1)|(B1)|(B2) 0 1-A1 -2778.5849906 -2780.3451966 1.171E-9 3.255E-5 0.0051078 0.0133839 C02V [C2(Ga1Xe1Xe1),SGV(F2)] 0. 0. 2.5980652 0.3664618 0. 0. 0. 0.3879246 0. 0. 0. -0.1479782 -0.3860249 0. 0. 0. -0.5971039 -0.2745617 0. -0.0819025 -0.7344148 -0.3860249 0. 0. 0. -0.5971038 0.2745616 0. 0.0819025 -0.7344148 1.3471454 0. 0. 0. 1.7465886 0.0000002 0. 0. 2.8110657 0.0584427 0. 0. 0. 0.0596946 0. 0. 0. -0.1942579 49.0399133|0.|57.8792673|0.|0.|90.7829697 -0.000000000 0.000000000 -0.000025268 -0.000000000 0.000008951 -0.000046077 0.000000000 -0.000008951 -0.000046077 -0.000000000 0.000000000 0.000103163 -0.000000000 0.000000000 0.000014259 370.3058064 AuxInfo=1/1/N:2;3;4;1,5/E:;;;(1,2)/rA:5nXeFFGaXe/rB:;;s1s2s3;s1;/rC:0,0,.5695;0,1.6227,3.6781;0,-1.6227,3.6781;0,0,3.2016;0,0,-3.3014;/R:/0/N:2,3,4,5,1/E:(1,2)