Gaussian 16 5-Jul-2021 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 3 C*V[C*(InFFXe)] RCCSD(T)-FC Gen SP #CCSD(T)/gen pseudo=read 1.73866 2.13704 2.15252 180. 180. 0. 284.1078064 AuxInfo=1/1/N:2,3;1;4/rA:4nFFXeIn1/rB:;s2;s1;/rC:;1.7387,0,0;3.8757,0,0;-2.1525,0,0;/R:/0/N:1,4;2,3/CRV:2.1; g16 /LUSTRE/software/intel/g16/l1.exe "/scratch/cerpa/XeInF2-3-8469806.kukulcan/Gau-28833.inp" -scrdir="/scratch/cerpa/XeInF2-3-8469806.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 (5D, 7F) 1 9 No pseudopotential on this center. 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 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 4 4 4 1.00e+00 60 F 0 0 0 0 284.1078064 AuxInfo=1/1/N:2,3;1;4/rA:4nFFXeIn1/rB:;s2;s1;/rC:;0,0,1.7387;0,0,3.8757;0,0,-2.1525;/R:/0/N:1,4;2,3/CRV:2.1; 0.000000 1.738662 0.000000 3.875704 2.137042 0.000000 2.152523 3.891185 6.028227 0.000000 F2InXe(1+) C*V 4 C2V 4 C1 1 0 0 0 0 284.1078064 AuxInfo=1/1/N:2,3;1;4/rA:4nFFXeIn1/rB:;s2;s1;/rC:0,0,-.9873;0,0,.7514;0,0,2.8884;0,0,-3.1398;/R:/0/N:1,4;2,3/CRV:2.1; 0.0000000 0.2234592 0.2234592 = 3.36D-02 ExpMax= 3.55D+04 ExpMxC= 1.21D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. : IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (SG)|(SG)|(SG)|(SG)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(SG)|(SG)|(SG)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(SG)|(PI)|(PI)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG) (SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(SG)|(DLTA)|(DLTA)|(PI)|(PI)|(DLTA)|(DLTA)|(SG)|(PI)|(PI)|(PI)|(PI)|(SG)|(SG)|(SG)|(SG)|(PI)|(PI)|(PI)|(PI)|(PI)|(PI)|(SG)|(DLTA)|(DLTA)|(PHI)|(PHI)|(PI)|(PI)|(SG)|(DLTA)|(DLTA)|(PHI)|(PHI)|(SG)|(SG)|(PI)|(PI)|(PI)|(PI)|(DLTA)|(DLTA)|(SG)|(SG)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(DLTA)|(DLTA)|(SG)|(PI)|(PI)|(PHI)|(PHI)|(DLTA)|(DLTA)|(SG)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(PHI)|(PHI)|(DLTA)|(DLTA)|(SG)|(PI)|(PI)|(PI)|(PI)|(SG)|(SG)|(SG)|(SG)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(SG)|(PHI)|(PHI)|(PHI)|(PHI)|(DLTA)|(DLTA)|(PI)|(PI)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(DLTA)|(DLTA)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(SG)|(SG)|(SG)|(SG)|(SG) 15 -716.027429914 0.4622674326e-01 0.2392378619e+00 0.4622674326e-01 -0.2166121483e+00 -0.9155253647e+00 -0.2166121483e+00 0.1153989319e+01 -0.1348749661e+01 -0.71737617957528e+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)= 0.26920401D-01 E3= 0.76814806D-01 EUMP3= -0.71729936477D+03 E4(DQ)= -0.81436636D-02 UMP4(DQ)= -0.71730750843D+03 E4(SDQ)= -0.30231293D-01 UMP4(SDQ)= -0.71732959606D+03 DE(Corr)= -1.2436860 E(Corr)= -717.27111596 NORM(A)= 0.11397803D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 506 NAB= 253 NAA= 0 NBB= 0. DE(Corr)= -1.2974776 E(CORR)= -717.32490755 Delta=-5.38D-02 NORM(A)= 0.11525581D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 506 NAB= 253 NAA= 0 NBB= 0. DE(Corr)= -1.2865504 E(CORR)= -717.31398033 Delta= 1.09D-02 NORM(A)= 0.11591792D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 506 NAB= 253 NAA= 0 NBB= 0. DE(Corr)= -1.2926279 E(CORR)= -717.32005780 Delta=-6.08D-03 NORM(A)= 0.11613195D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 506 NAB= 253 NAA= 0 NBB= 0. DE(Corr)= -1.2936023 E(CORR)= -717.32103216 Delta=-9.74D-04 NORM(A)= 0.11632625D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 506 NAB= 253 NAA= 0 NBB= 0. DE(Corr)= -1.2938234 E(CORR)= -717.32125330 Delta=-2.21D-04 NORM(A)= 0.11641475D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 506 NAB= 253 NAA= 0 NBB= 0. DE(Corr)= -1.2938172 E(CORR)= -717.32124708 Delta= 6.22D-06 NORM(A)= 0.11643317D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 506 NAB= 253 NAA= 0 NBB= 0. DE(Corr)= -1.2939431 E(CORR)= -717.32137298 Delta=-1.26D-04 NORM(A)= 0.11645348D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 506 NAB= 253 NAA= 0 NBB= 0. DE(Corr)= -1.2938004 E(CORR)= -717.32123033 Delta= 1.43D-04 NORM(A)= 0.11646570D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 506 NAB= 253 NAA= 0 NBB= 0. DE(Corr)= -1.2939164 E(CORR)= -717.32134633 Delta=-1.16D-04 NORM(A)= 0.11646215D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 506 NAB= 253 NAA= 0 NBB= 0. DE(Corr)= -1.2938495 E(CORR)= -717.32127941 Delta= 6.69D-05 NORM(A)= 0.11646556D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 506 NAB= 253 NAA= 0 NBB= 0. DE(Corr)= -1.2938497 E(CORR)= -717.32127966 Delta=-2.52D-07 NORM(A)= 0.11646460D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 506 NAB= 253 NAA= 0 NBB= 0. DE(Corr)= -1.2938516 E(CORR)= -717.32128151 Delta=-1.85D-06 NORM(A)= 0.11646392D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 506 NAB= 253 NAA= 0 NBB= 0. DE(Corr)= -1.2938487 E(CORR)= -717.32127865 Delta= 2.86D-06 NORM(A)= 0.11646337D+01 Iteration Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 506 NAB= 253 NAA= 0 NBB= 0. DE(Corr)= -1.2938450 E(CORR)= -717.32127492 Delta= 3.73D-06 NORM(A)= 0.11646278D+01 Iteration Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 506 NAB= 253 NAA= 0 NBB= 0. DE(Corr)= -1.2938483 E(CORR)= -717.32127817 Delta=-3.24D-06 NORM(A)= 0.11646229D+01 Iteration Nr. 17 ********************** DD1Dir will call FoFMem 1 times, MxPair= 506 NAB= 253 NAA= 0 NBB= 0. DE(Corr)= -1.2938443 E(CORR)= -717.32127426 Delta= 3.90D-06 NORM(A)= 0.11646217D+01 Iteration Nr. 18 ********************** DD1Dir will call FoFMem 1 times, MxPair= 506 NAB= 253 NAA= 0 NBB= 0. DE(Corr)= -1.2938451 E(CORR)= -717.32127500 Delta=-7.35D-07 NORM(A)= 0.11646192D+01 Iteration Nr. 19 ********************** DD1Dir will call FoFMem 1 times, MxPair= 506 NAB= 253 NAA= 0 NBB= 0. DE(Corr)= -1.2938453 E(CORR)= -717.32127520 Delta=-2.01D-07 NORM(A)= 0.11646183D+01 Iteration Nr. 20 ********************** DD1Dir will call FoFMem 1 times, MxPair= 506 NAB= 253 NAA= 0 NBB= 0. DE(Corr)= -1.2938451 E(CORR)= -717.32127500 Delta= 2.00D-07 NORM(A)= 0.11646179D+01 Iteration Nr. 21 ********************** DD1Dir will call FoFMem 1 times, MxPair= 506 NAB= 253 NAA= 0 NBB= 0. DE(Corr)= -1.2938450 E(CORR)= -717.32127495 Delta= 5.17D-08 NORM(A)= 0.11646177D+01 Wavefunction amplitudes converged. E(Corr)= -717.32127495 Dominant configurations: *********************** Spin Case I J A B Value ABAB 31 31 33 33 -0.110134D+00 Largest amplitude= 1.10D-01 Time for triples= 736.20 seconds. T4(CCSD)= -0.50058161D-01 T5(CCSD)= 0.41586042D-02 CCSD(T)= -0.71736717450D+03 PT1515.100S Mon Jul 5 14:05:51 2021 1-SG. -26.60311 -26.41063 -8.64150 -6.38108 -6.37169 -6.37169 -5.54824 -3.80246 -3.80246 -3.79884 -2.91241 -2.90852 -2.90852 -2.89827 -2.89827 -1.80594 -1.64884 -1.23035 -1.18821 -1.18821 -1.18512 -1.18486 -1.18486 -0.91288 -0.91288 -0.85640 -0.75308 -0.75308 -0.66251 -0.66251 -0.65369 -0.50697 -0.24107 -0.11112 -0.11112 -0.05507 0.02880 0.02880 0.06082 0.11467 0.12967 0.12967 0.14068 0.14068 0.15280 0.15981 0.15981 0.16561 0.16561 0.18107 0.18107 0.19870 0.24262 0.38664 0.53432 0.54298 0.54298 0.58630 0.58630 0.70056 0.70056 0.71852 0.71852 0.72339 0.72339 0.72758 0.85705 0.85705 0.87410 0.92231 0.92231 0.93443 0.93443 0.94287 0.98827 1.00743 1.00743 1.03329 1.03329 1.04016 1.04016 1.09037 1.19822 1.34564 1.34564 1.34770 1.46775 1.46775 1.50491 1.50491 1.56311 1.73929 2.02201 2.02201 2.04132 2.04132 2.14671 2.14894 2.14894 2.30006 2.30006 2.32728 2.32728 2.33173 2.33173 2.41621 2.50315 2.50315 2.86414 3.04001 3.40313 3.40313 3.40332 3.40332 3.41214 3.41214 3.44385 3.44385 3.46563 3.64198 3.64198 3.75578 3.91045 4.15194 4.34105 4.74725 7.09386 7.09386 7.12882 7.12882 7.16575 7.17121 7.17121 7.26976 7.26976 7.28894 7.28894 7.30860 7.30860 7.50857 8.59999 8.59999 8.60037 8.60037 8.76050 8.76050 8.84285 8.94665 8.94665 9.58158 34.41506 34.41506 34.55355 38.08668 39.18842 39.18842 39.40043 44.92032 58.01048 58.39659 109.04166 125.43305 1-SG. Mulliken charges: 1 1 2 3 4 F F Xe In -0.507195 0.019560 0.616697 0.870938 1.00000 0.0000 0.0000 -0.5519 0.5519 -52.7296 -52.7296 0.5823 0.0000 0.0000 0.0000 -17.7706 -17.7706 35.5413 0.0000 0.0000 0.0000 0.0000 0.0000 -14.7565 0.0000 0.0000 -9.4398 0.0000 0.0000 -9.4398 0.0000 -55.9765 -55.9765 -1984.3494 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -18.6588 -418.4311 -418.4311 0.0000 0.0000 0.0000 (SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(SG)|(DLTA)|(DLTA)|(PI)|(PI)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(PI)|(PI)|(SG)|(SG)|(SG)|(SG)|(PI)|(PI)|(PI)|(PI)|(PI)|(PI)|(PHI)|(PHI)|(DLTA)|(DLTA)|(SG)|(PI)|(PI)|(SG)|(DLTA)|(DLTA)|(PHI)|(PHI)|(SG)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(DLTA)|(DLTA)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(SG)|(DLTA)|(DLTA)|(PHI)|(PHI)|(PI)|(PI)|(DLTA)|(DLTA)|(SG)|(PI)|(PI)|(SG)|(SG)|(DLTA)|(DLTA)|(PI)|(PI)|(PHI)|(PHI)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(SG)|(SG)|(SG)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(SG)|(PHI)|(PHI)|(DLTA)|(DLTA)|(PHI)|(PHI)|(PI)|(PI)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(DLTA)|(DLTA)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(SG)|(SG)|(SG)|(SG)|(SG) (SG)|(SG)|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(SG)|(SG)|(SG)|(DLTA)|(DLTA)|(SG)|(PI)|(PI)|(PI)|(PI)|(SG)|(PI)|(PI)|(PI)|(PI)|(SG)|(SG) GINC-NODE15 CERPA 2021-07-05T00:00:00.000 0 Def2-TZVP 1 1 Version=EM64L-G16RevB.01 State=1-SG HF=-716.0274299 MP2=-717.3761796 MP3=-717.2993648 MP4D=-717.3344288 MP4DQ=-717.3075084 MP4SDQ=-717.3295961 CCSD=-717.3212749 CCSD(T)=-717.3671745 RMSD=2.423e-09 PG=C*V [C*(In1F1F1Xe1)] 1 1.738662 2 2.137042 1 179.99999915 1 2.152523 2 179.99999915 3 0. 0