Gaussian 16 5-Jul-2021 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 7 CS[SG(F2GaXe2)] RCCSD(T)-FC Gen SP #CCSD(T)/gen pseudo=read 1.90678 2.20358 1.99665 3.41607 179.989 179.99 179.989 0. 0. 370.3058064 AuxInfo=1/0/N:1,3,2;4;5/E:(1,2);;/rA:5nFXeF2Ga1Xe/rB:s1;s2;s3;;/rC:;1.9068,0,0;4.1104,.0004,0;6.107,.0012,0;-3.4161,.0007,0;/R:/0/N:1,3,4,2;5/CRV:2.2,3.1; g16 /LUSTRE/software/intel/g16/l1.exe "/scratch/cerpa/Xe2GaF2-2-8469849.kukulcan/Gau-2530.inp" -scrdir="/scratch/cerpa/Xe2GaF2-2-8469849.kukulcan/" NprocShared=8 MEM=8GB # CCSD(T)/gen pseudo=read 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=7,11=9,16=1,17=8,25=1,30=1/1,2,3 4//1 5/5=2,38=5/2 8/6=4,9=120000,10=1/1,4 9/5=7,14=2/13 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Title Card Required (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 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 5 1.00e+00 60 F 0 0 0 0 0 370.3058064 AuxInfo=1/0/N:1,3,2;4;5/E:(1,2);;/rA:5nFXeF2Ga1Xe/rB:s1;s2;s3;;/rC:;0,0,1.9068;.0004,0,4.1104;.0012,0,6.107;.0007,0,-3.4161;/R:/0/N:1,3,4,2;5/CRV:2.2,3.1; 0.000000 1.906775 0.000000 4.110359 2.203584 0.000000 6.107012 4.200237 1.996653 0.000000 3.416065 5.322840 7.526424 9.523077 0.000000 F2GaXe2(1+) CS 2 CS 2 C1 1 0 0 0 0 0 370.3058064 AuxInfo=1/0/N:1,3,2;4;5/E:(1,2);;/rA:5nFXeF2Ga1Xe/rB:s1;s2;s3;;/rC:0,.9224,0;-.001,-.9844,0;-.0017,-3.188,0;-.002,-5.1847,0;.0024,4.3384,0;/R:/0/N:1,3,4,2;5/CRV:2.2,3.1; 7346012.4486521 0.1082699 0.1082699 = 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') 13 -2778.43320489 0.5477211695e-01 0.2585574254e+00 0.5477211695e-01 -0.2931831791e+00 -0.1178457412e+01 -0.2931831791e+00 0.1169658779e+01 -0.1764823770e+01 -0.27801980286567e+04 Iterations= 50 Convergence= 0.100D-06 Produce multiple copies of IABC intergrals Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 992 NAB= 496 NAA= 0 NBB= 0. MP4(R+Q)= 0.13467142D-01 E3= 0.10199820D+00 EUMP3= -0.27800960305D+04 E4(DQ)= -0.28903504D-01 UMP4(DQ)= -0.27801249340D+04 E4(SDQ)= -0.47590753D-01 UMP4(SDQ)= -0.27801436212D+04 DE(Corr)= -1.6479304 E(Corr)= -2780.0811353 NORM(A)= 0.11625076D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 992 NAB= 496 NAA= 0 NBB= 0. DE(Corr)= -1.6968538 E(CORR)= -2780.1300586 Delta=-4.89D-02 NORM(A)= 0.11756793D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 992 NAB= 496 NAA= 0 NBB= 0. DE(Corr)= -1.6936246 E(CORR)= -2780.1268295 Delta= 3.23D-03 NORM(A)= 0.11794099D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 992 NAB= 496 NAA= 0 NBB= 0. DE(Corr)= -1.6970960 E(CORR)= -2780.1303009 Delta=-3.47D-03 NORM(A)= 0.11808519D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 992 NAB= 496 NAA= 0 NBB= 0. DE(Corr)= -1.6974633 E(CORR)= -2780.1306682 Delta=-3.67D-04 NORM(A)= 0.11812310D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 992 NAB= 496 NAA= 0 NBB= 0. DE(Corr)= -1.6975011 E(CORR)= -2780.1307060 Delta=-3.78D-05 NORM(A)= 0.11813477D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 992 NAB= 496 NAA= 0 NBB= 0. DE(Corr)= -1.6975085 E(CORR)= -2780.1307134 Delta=-7.42D-06 NORM(A)= 0.11813624D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 992 NAB= 496 NAA= 0 NBB= 0. DE(Corr)= -1.6975189 E(CORR)= -2780.1307238 Delta=-1.03D-05 NORM(A)= 0.11813679D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 992 NAB= 496 NAA= 0 NBB= 0. DE(Corr)= -1.6975053 E(CORR)= -2780.1307102 Delta= 1.36D-05 NORM(A)= 0.11813677D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 992 NAB= 496 NAA= 0 NBB= 0. DE(Corr)= -1.6975120 E(CORR)= -2780.1307169 Delta=-6.72D-06 NORM(A)= 0.11813671D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 992 NAB= 496 NAA= 0 NBB= 0. DE(Corr)= -1.6975094 E(CORR)= -2780.1307142 Delta= 2.65D-06 NORM(A)= 0.11813670D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 992 NAB= 496 NAA= 0 NBB= 0. DE(Corr)= -1.6975096 E(CORR)= -2780.1307145 Delta=-2.24D-07 NORM(A)= 0.11813667D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 992 NAB= 496 NAA= 0 NBB= 0. DE(Corr)= -1.6975096 E(CORR)= -2780.1307145 Delta=-6.11D-08 NORM(A)= 0.11813666D+01 Wavefunction amplitudes converged. E(Corr)= -2780.1307145 Largest amplitude= 9.16D-02 Time for triples= 8481.39 seconds. T4(CCSD)= -0.47787592D-01 T5(CCSD)= 0.37406567D-02 CCSD(T)= -0.27801747615D+04 PT11010.300S Mon Jul 5 20:09:46 2021 1-A'. -379.02287 -48.37235 -42.69814 -42.69814 -42.69767 -26.49582 -26.45961 -8.71358 -8.47035 -6.59975 -6.45987 -6.43963 -6.43963 -6.20407 -6.20405 -6.20405 -4.68780 -4.68780 -4.68580 -2.99382 -2.98437 -2.98437 -2.96213 -2.96213 -2.73441 -2.73440 -2.73440 -2.73437 -2.73437 -1.76631 -1.73871 -1.39899 -1.39899 -1.39816 -1.39711 -1.39711 -1.27141 -1.08022 -0.92340 -0.86362 -0.86362 -0.82803 -0.82803 -0.78820 -0.68873 -0.68873 -0.56351 -0.52661 -0.52661 -0.52650 -0.17306 -0.12397 -0.12397 -0.04658 0.10543 0.10614 0.10614 0.12197 0.12197 0.13552 0.13552 0.15896 0.17276 0.17276 0.18370 0.18370 0.18918 0.22791 0.22791 0.23381 0.23381 0.24715 0.25513 0.27933 0.27933 0.28281 0.28281 0.28488 0.30901 0.41710 0.59465 0.63060 0.63060 0.72573 0.72573 0.76595 0.79240 0.79240 0.79508 0.79508 0.86230 0.86230 0.88230 0.88420 0.88420 0.89346 0.89346 0.92159 0.92159 0.92199 0.92199 0.94914 0.98810 1.04661 1.07805 1.07805 1.07936 1.07936 1.07963 1.07963 1.08011 1.08011 1.10990 1.16056 1.31415 1.31415 1.35799 1.41518 1.41518 1.48260 1.48574 1.48574 1.50895 1.50895 1.58640 1.61378 1.61378 1.62208 1.62208 1.65672 1.72347 2.08811 2.08811 2.10258 2.10258 2.22904 2.22904 2.25468 2.25468 2.37801 2.37801 2.38450 2.47193 2.47193 2.62731 2.71983 3.33960 3.33960 3.35408 3.35408 3.41378 3.41378 3.46395 3.46395 3.46414 3.53081 3.53081 3.56919 3.56919 3.56927 3.56927 3.57121 3.57121 3.58798 3.58798 3.59378 3.68980 3.88033 4.00401 4.11276 4.31291 4.82750 4.85107 5.12522 7.18730 7.18730 7.19570 7.19570 7.20392 7.20392 7.21532 7.21532 7.21955 7.21955 7.24730 7.24730 7.25195 7.44475 8.67783 8.67783 8.69870 8.69870 8.78511 8.78511 8.84019 8.84019 9.11884 9.27244 34.35342 34.35342 34.54011 34.58184 34.58184 34.60402 45.03868 45.09909 58.28078 58.35039 109.00563 109.20699 1-A'. Mulliken charges: 1 1 2 3 4 5 F Xe F Ga Xe -0.326123 1.114226 -0.580315 0.790175 0.002037 1.00000 -0.0076 -15.4915 0.0000 15.4915 -72.3863 -3.6775 -72.3864 0.0286 0.0000 0.0000 -22.9029 45.8059 -22.9029 0.0286 0.0000 0.0000 -0.0207 -365.4878 0.0000 -0.1330 -13.8070 0.0000 -0.0069 -13.8069 0.0000 0.0000 -80.2790 -3884.9213 -80.2776 -1.3842 0.0000 -0.6756 0.0000 0.0000 0.0000 -948.1013 -26.7594 -948.1013 0.0000 0.0000 -0.4614 (A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A') (A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A') GINC-NODE15 CERPA 2021-07-05T00:00:00.000 0 Title Card Required 1 1 Version=EM64L-G16RevB.01 State=1-A' HF=-2778.4332049 MP2=-2780.1980287 MP3=-2780.0960305 MP4D=-2780.1384011 MP4DQ=-2780.124934 MP4SDQ=-2780.1436212 CCSD=-2780.1307145 CCSD(T)=-2780.1747615 RMSD=3.059e-09 PG=CS [SG(F2Ga1Xe2)] 1 1.906775 2 2.203584 1 179.989 3 1.996653 2 179.98999915 1 0. 0 1 3.416065 2 179.989 3 0. 0