Gaussian 16 5-Jul-2021 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 6 C1[X(F2InXe)] RCCSD(T)-FC Gen SP #CCSD(T)/gen pseudo=read 0 0 0 0 284.10780639999996 AuxInfo=1/1/N:2;4;1;3/rA:4nInFXeF/rB:s1;s1;s1;/rC:;0,0,1.868;2.8296,0,-.5156;-.6589,-.0002,-1.7479;/R:/0/N:2,4,1,3/E:(1,2) g16 /LUSTRE/software/intel/g16/l1.exe "/scratch/cerpa/XeInF2-8469802.kukulcan/Gau-26609.inp" -scrdir="/scratch/cerpa/XeInF2-8469802.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 Def2-TZVP 1 1 1 1.868 1.868 1 2.87624 2 100.32757 2.87624 100.32757 1 1.868 3 100.32652 2 -D2314 0 1.868 100.32652 -D2314 (5D, 7F) 1 49 21 F and up 2 2 12.5390560 12.5525610 -13.72807800 -18.20686600 0.00000000 0.00000000 S - F 2 2 2 2 15.3928220 8.0558640 12.5390560 12.5525610 281.12235000 61.90147000 13.72807800 18.20686600 0.00000000 0.00000000 0.00000000 0.00000000 P - F 2 2 2 2 2 2 13.9286720 13.3472340 7.6141320 7.3183650 12.5390560 12.5525610 67.46215400 134.94925000 14.74614000 29.63926200 13.72807800 18.20686600 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - F 2 2 2 2 2 2 14.0347150 14.5116160 5.5505500 5.0594150 12.5390560 12.5525610 35.49325400 53.17877300 9.17728100 12.39241000 13.72807800 18.20686600 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2 9 No pseudopotential on this center. 3 54 26 F and up 2 2 2 2 20.8815570 20.7834430 5.2533890 5.3611880 -23.08929500 -30.07447500 -0.28822700 -0.38692400 0.00000000 0.00000000 0.00000000 0.00000000 S - F 2 2 2 2 2 2 2 40.0051840 17.8122140 9.3041500 20.8815570 20.7834430 5.2533890 5.3611880 49.99796200 281.01330300 61.53825500 23.08929500 30.07447500 0.28822700 0.38692400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - F 2 2 2 2 2 2 2 2 15.7017720 15.2586080 9.2921840 8.5590030 20.8815570 20.7834430 5.2533890 5.3611880 67.43914200 134.87471100 14.66330000 29.35473000 23.08929500 30.07447500 0.28822700 0.38692400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - F 2 2 2 2 2 2 2 2 2 2 15.1856000 14.2845000 7.1218890 6.9919630 0.6239460 0.6472840 20.8815570 20.7834430 5.2533890 5.3611880 35.43690800 53.19577200 9.04623200 13.22368100 0.08485300 0.04415500 23.08929500 30.07447500 0.28822700 0.38692400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4 9 No pseudopotential on this center. 4 4 4 1.00e+00 60 F 0.000000 1.868002 0.000000 2.876236 3.699810 0.000000 1.868003 3.675484 3.699785 0.000000 F2InXe(1+) C1 1 C1 1 C1 1 0 0 0 0 284.10780639999996 AuxInfo=1/1/N:2;4;1;3/rA:4nInFXeF/rB:s1;s1;s1;/rC:1.2338,0,0;1.5687,-1.8377,.0001;-1.6424,0,0;1.5686,1.8377,.0001;/R:/0/N:2,4,1,3/E:(1,2) 3.9382295 0.8106565 0.6722738 12 -716.228829045 0.4211840731e-01 0.1827496225e+00 0.4211840731e-01 -0.2106766655e+00 -0.8657511114e+00 -0.2106766655e+00 0.1125604921e+01 -0.1287104442e+01 -0.71751593348768e+03 Iterations= 50 Convergence= 0.100D-06 Produce multiple copies of IABC intergrals Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 506 NAB= 253 NAA= 0 NBB= 0. MP4(R+Q)= 0.10138230D-01 E3= 0.65091942D-01 EUMP3= -0.71745084155D+03 E4(DQ)= -0.15197991D-01 UMP4(DQ)= -0.71746603954D+03 E4(SDQ)= -0.30613279D-01 UMP4(SDQ)= -0.71748145482D+03 DE(Corr)= -1.2107442 E(Corr)= -717.43957328 NORM(A)= 0.11177884D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 506 NAB= 253 NAA= 0 NBB= 0. DE(Corr)= -1.2441730 E(CORR)= -717.47300207 Delta=-3.34D-02 NORM(A)= 0.11263139D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 506 NAB= 253 NAA= 0 NBB= 0. DE(Corr)= -1.2411554 E(CORR)= -717.46998445 Delta= 3.02D-03 NORM(A)= 0.11299500D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 506 NAB= 253 NAA= 0 NBB= 0. DE(Corr)= -1.2440425 E(CORR)= -717.47287158 Delta=-2.89D-03 NORM(A)= 0.11316568D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 506 NAB= 253 NAA= 0 NBB= 0. DE(Corr)= -1.2444228 E(CORR)= -717.47325187 Delta=-3.80D-04 NORM(A)= 0.11321020D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 506 NAB= 253 NAA= 0 NBB= 0. DE(Corr)= -1.2444567 E(CORR)= -717.47328576 Delta=-3.39D-05 NORM(A)= 0.11322235D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 506 NAB= 253 NAA= 0 NBB= 0. DE(Corr)= -1.2444625 E(CORR)= -717.47329152 Delta=-5.76D-06 NORM(A)= 0.11322268D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 506 NAB= 253 NAA= 0 NBB= 0. DE(Corr)= -1.2444631 E(CORR)= -717.47329211 Delta=-5.99D-07 NORM(A)= 0.11322321D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 506 NAB= 253 NAA= 0 NBB= 0. DE(Corr)= -1.2444598 E(CORR)= -717.47328882 Delta= 3.29D-06 NORM(A)= 0.11322309D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 506 NAB= 253 NAA= 0 NBB= 0. DE(Corr)= -1.2444620 E(CORR)= -717.47329103 Delta=-2.21D-06 NORM(A)= 0.11322311D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 506 NAB= 253 NAA= 0 NBB= 0. DE(Corr)= -1.2444609 E(CORR)= -717.47328998 Delta= 1.06D-06 NORM(A)= 0.11322321D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 506 NAB= 253 NAA= 0 NBB= 0. DE(Corr)= -1.2444623 E(CORR)= -717.47329130 Delta=-1.33D-06 NORM(A)= 0.11322328D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 506 NAB= 253 NAA= 0 NBB= 0. DE(Corr)= -1.2444620 E(CORR)= -717.47329101 Delta= 2.95D-07 NORM(A)= 0.11322333D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 506 NAB= 253 NAA= 0 NBB= 0. DE(Corr)= -1.2444622 E(CORR)= -717.47329125 Delta=-2.44D-07 NORM(A)= 0.11322336D+01 Iteration Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 506 NAB= 253 NAA= 0 NBB= 0. DE(Corr)= -1.2444622 E(CORR)= -717.47329127 Delta=-1.77D-08 NORM(A)= 0.11322336D+01 Wavefunction amplitudes converged. E(Corr)= -717.47329127 Largest amplitude= 7.22D-02 T4(AAA)= -0.12418314D-02 T4(AAB)= -0.16891778D-01 T5(AAA)= 0.15778451D-03 T5(AAB)= 0.17364836D-02 Time for triples= 2930.78 seconds. T4(CCSD)= -0.36267219D-01 T5(CCSD)= 0.37885362D-02 CCSD(T)= -0.71750576995D+03 PT4904.700S Mon Jul 5 13:52:27 2021 -26.46280 -26.46280 -8.64590 -6.38181 -6.37851 -6.37813 -5.68588 -3.94954 -3.94689 -3.93637 -2.91262 -2.91128 -2.91085 -2.90720 -2.90719 -1.74413 -1.72755 -1.34074 -1.33692 -1.33003 -1.32621 -1.31669 -1.25102 -0.84989 -0.82546 -0.82526 -0.82257 -0.80588 -0.80418 -0.71006 -0.68957 -0.68617 -0.20314 -0.15224 -0.09976 -0.04699 -0.02271 -0.02042 0.04219 0.04781 0.05409 0.06869 0.09318 0.10565 0.12906 0.14215 0.16200 0.16421 0.18711 0.23372 0.25039 0.26566 0.31862 0.44688 0.46519 0.49581 0.58725 0.60697 0.61707 0.61798 0.62599 0.64766 0.66104 0.67264 0.76809 0.76922 0.79067 0.79808 0.83301 0.89088 0.90028 0.91313 0.91367 0.91770 0.92432 0.93146 0.93254 0.96884 0.99509 1.06667 1.09896 1.10274 1.21632 1.25872 1.35982 1.38307 1.46905 1.47681 1.54186 1.54833 1.58190 1.62447 2.05081 2.05801 2.09792 2.11201 2.16821 2.21571 2.21758 2.27086 2.27540 2.29554 2.32677 2.33128 2.44308 2.51673 2.56294 2.72687 2.87471 3.08369 3.39980 3.39981 3.39987 3.40342 3.43630 3.44458 3.49910 3.52162 3.57224 3.59947 3.64595 3.88998 4.01439 4.28003 4.30027 5.02938 7.20929 7.20975 7.22024 7.22345 7.22592 7.22613 7.22758 7.22883 7.22899 7.22985 7.22987 7.23275 7.23864 7.24998 8.70341 8.70936 8.72675 8.73563 8.81579 8.87325 8.93600 8.95896 9.18599 9.20280 34.42339 34.43011 34.52651 38.17652 39.06700 39.14315 39.73160 45.19281 58.42763 58.49003 109.07869 125.37212 1-A. Mulliken charges: 1 1 2 3 4 In F Xe F 1.643372 -0.453451 0.263531 -0.453452 1.00000 -0.0029 -0.0000 -0.0005 0.0029 -39.1853 -65.2137 -49.4049 0.0002 -0.0008 -0.0000 12.0827 -13.9457 1.8630 0.0002 -0.0008 -0.0000 -0.4999 -0.0003 -0.0011 -16.8497 0.0005 -0.0013 7.0912 0.0000 -0.0010 0.0000 -682.3199 -295.8482 -45.3244 0.0014 -0.0035 0.0002 -0.0000 -0.0018 -0.0000 -198.7663 -126.3223 -51.7149 0.0000 -0.0015 0.0001 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 Def2-TZVP 1 1 Version=EM64L-G16RevB.01 State=1-A HF=-716.228829 MP2=-717.5159335 MP3=-717.4508415 MP4D=-717.4761778 MP4DQ=-717.4660395 MP4SDQ=-717.4814548 CCSD=-717.4732913 CCSD(T)=-717.50577 RMSD=6.829e-09 PG=C01 [X(F2In1Xe1)] 1 1.86800239 1 2.876236 2 100.32756571 1 1.86800291 3 100.32652357 2 -179.99456114 0