Gaussian 16 5-Jul-2021 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 4 C*V[C*(BFXeFXe)] RCCSD(T)-FC Gen SP #CCSD(T)/gen pseudo=read 2.21147 2.21361 5.35378 1.28808 180. 0. 180. 0. 0. 311.39380639999996 AuxInfo=1/0/N:5;2,1,3;4/E:;(2,3);/CRV:;1.2;/rA:5nXeF2XeF0B0/rB:s1;s2;;;/rC:;2.2115,0,0;4.4251,0,0;-3.1423,0,0;nan,nan,nan; g16 /LUSTRE/software/intel/g16/l1.exe "/scratch/cerpa/Xe2BF2-2-8469822.kukulcan/Gau-31698.inp" -scrdir="/scratch/cerpa/Xe2BF2-2-8469822.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 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 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 5 No pseudopotential on this center. 5 5 5 1.00e+00 60 F 0 0 0 0 0 311.39380639999996 AuxInfo=1/0/N:5,4;2,1,3/E:;(2,3)/CRV:1.1;1.2/rA:5nXeF2XeFB1/rB:s1;s2;;s4;/rC:;0,0,2.2115;0,0,4.4251;0,0,-3.1423;0,0,-4.4304; 0.000000 2.211469 0.000000 4.425077 2.213608 0.000000 3.142308 5.353777 7.567385 0.000000 4.430388 6.641857 8.855465 1.288080 0.000000 BF2Xe2(1+) C*V 4 C2V 4 C1 1 0 0 0 0 0 311.39380639999996 AuxInfo=1/0/N:5,4;2,1,3/E:;(2,3)/CRV:1.1;1.2/rA:5nXeF2XeFB1/rB:s1;s2;;s4;/rC:0,0,-1.591;0,0,.6204;0,0,2.834;0,0,-4.7333;0,0,-6.0214; 0.0000000 0.2272139 0.2272139 = 6.06D-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)|(SG)|(SG)|(SG)|(PI)|(PI)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(PI)|(PI)|(DLTA)|(DLTA)|(DLTA)|(DLTA)|(SG)|(SG)|(SG)|(SG)|(SG)|(SG)|(PI)|(PI)|(PI)|(PI)|(PI)|(PI)|(PI)|(PI)|(SG)|(SG) (SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(SG)|(DLTA)|(DLTA)|(SG)|(PI)|(PI)|(PI)|(PI)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(SG)|(SG)|(SG)|(DLTA)|(DLTA)|(PI)|(PI)|(SG)|(PI)|(PI)|(PI)|(PI)|(SG)|(SG)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(DLTA)|(DLTA)|(PHI)|(PHI)|(PHI)|(PHI)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(SG)|(SG)|(PI)|(PI)|(PI)|(PI)|(DLTA)|(DLTA)|(DLTA)|(DLTA)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(DLTA)|(DLTA)|(SG)|(PI)|(PI)|(SG)|(PHI)|(PHI)|(DLTA)|(DLTA)|(DLTA)|(DLTA)|(SG)|(PI)|(PI)|(PI)|(PI)|(DLTA)|(DLTA)|(SG)|(SG)|(PI)|(PI)|(SG)|(DLTA)|(DLTA)|(PHI)|(PHI)|(PHI)|(PHI)|(DLTA)|(DLTA)|(PI)|(PI)|(PI)|(PI)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(SG)|(SG)|(SG)|(SG)|(SG)|(DLTA)|(DLTA)|(PHI)|(PHI)|(PI)|(PI)|(PHI)|(PHI)|(DLTA)|(DLTA)|(SG)|(PI)|(PI)|(SG)|(DLTA)|(DLTA)|(PI)|(PI)|(DLTA)|(DLTA)|(SG)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(PI)|(PI)|(SG)|(SG)|(SG)|(SG)|(SG)|(SG)|(SG)|(SG) 17 -879.708644324 0.5447430413e-01 0.2837303483e+00 0.5447430413e-01 -0.2744570970e+00 -0.1126447196e+01 -0.2744570970e+00 0.1180118196e+01 -0.1675361390e+01 -0.88138400571390e+03 Iterations= 50 Convergence= 0.100D-06 Produce multiple copies of IABC intergrals Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 702 NAB= 351 NAA= 0 NBB= 0. MP4(R+Q)= 0.27553255D-01 E3= 0.89880300D-01 EUMP3= -0.88129412541D+03 E4(DQ)= -0.18350392D-01 UMP4(DQ)= -0.88131247581D+03 E4(SDQ)= -0.29745165D-01 UMP4(SDQ)= -0.88132387058D+03 DE(Corr)= -1.5577307 E(Corr)= -881.26637504 NORM(A)= 0.11641376D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 702 NAB= 351 NAA= 0 NBB= 0. DE(Corr)= -1.6073648 E(CORR)= -881.31600914 Delta=-4.96D-02 NORM(A)= 0.11839235D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 702 NAB= 351 NAA= 0 NBB= 0. DE(Corr)= -1.6053417 E(CORR)= -881.31398599 Delta= 2.02D-03 NORM(A)= 0.11879037D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 702 NAB= 351 NAA= 0 NBB= 0. DE(Corr)= -1.6091629 E(CORR)= -881.31780724 Delta=-3.82D-03 NORM(A)= 0.11897593D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 702 NAB= 351 NAA= 0 NBB= 0. DE(Corr)= -1.6096914 E(CORR)= -881.31833575 Delta=-5.29D-04 NORM(A)= 0.11906973D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 702 NAB= 351 NAA= 0 NBB= 0. DE(Corr)= -1.6098328 E(CORR)= -881.31847713 Delta=-1.41D-04 NORM(A)= 0.11911438D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 702 NAB= 351 NAA= 0 NBB= 0. DE(Corr)= -1.6098456 E(CORR)= -881.31848988 Delta=-1.27D-05 NORM(A)= 0.11911365D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 702 NAB= 351 NAA= 0 NBB= 0. DE(Corr)= -1.6099014 E(CORR)= -881.31854569 Delta=-5.58D-05 NORM(A)= 0.11911864D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 702 NAB= 351 NAA= 0 NBB= 0. DE(Corr)= -1.6098806 E(CORR)= -881.31852492 Delta= 2.08D-05 NORM(A)= 0.11911901D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 702 NAB= 351 NAA= 0 NBB= 0. DE(Corr)= -1.6098873 E(CORR)= -881.31853160 Delta=-6.68D-06 NORM(A)= 0.11911843D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 702 NAB= 351 NAA= 0 NBB= 0. DE(Corr)= -1.6098823 E(CORR)= -881.31852667 Delta= 4.93D-06 NORM(A)= 0.11911848D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 702 NAB= 351 NAA= 0 NBB= 0. DE(Corr)= -1.6098811 E(CORR)= -881.31852546 Delta= 1.21D-06 NORM(A)= 0.11911811D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 702 NAB= 351 NAA= 0 NBB= 0. DE(Corr)= -1.6098792 E(CORR)= -881.31852353 Delta= 1.92D-06 NORM(A)= 0.11911777D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 702 NAB= 351 NAA= 0 NBB= 0. DE(Corr)= -1.6098791 E(CORR)= -881.31852345 Delta= 8.64D-08 NORM(A)= 0.11911774D+01 Iteration Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 702 NAB= 351 NAA= 0 NBB= 0. DE(Corr)= -1.6098784 E(CORR)= -881.31852275 Delta= 6.93D-07 NORM(A)= 0.11911766D+01 Iteration Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 702 NAB= 351 NAA= 0 NBB= 0. DE(Corr)= -1.6098783 E(CORR)= -881.31852261 Delta= 1.46D-07 NORM(A)= 0.11911762D+01 Iteration Nr. 17 ********************** DD1Dir will call FoFMem 1 times, MxPair= 702 NAB= 351 NAA= 0 NBB= 0. DE(Corr)= -1.6098782 E(CORR)= -881.31852254 Delta= 6.47D-08 NORM(A)= 0.11911761D+01 Iteration Nr. 18 ********************** DD1Dir will call FoFMem 1 times, MxPair= 702 NAB= 351 NAA= 0 NBB= 0. DE(Corr)= -1.6098782 E(CORR)= -881.31852255 Delta=-5.10D-09 NORM(A)= 0.11911760D+01 Iteration Nr. 19 ********************** DD1Dir will call FoFMem 1 times, MxPair= 702 NAB= 351 NAA= 0 NBB= 0. DE(Corr)= -1.6098782 E(CORR)= -881.31852251 Delta= 3.88D-08 NORM(A)= 0.11911758D+01 Wavefunction amplitudes converged. E(Corr)= -881.31852251 Dominant configurations: *********************** Spin Case I J A B Value ABAB 29 29 38 38 -0.107730D+00 ABAB 36 36 38 38 -0.167756D+00 Largest amplitude= 1.68D-01 Time for triples= 2030.28 seconds. T4(CCSD)= -0.50038753D-01 T5(CCSD)= 0.17378666D-02 CCSD(T)= -0.88136682339D+03 PT3422.800S Mon Jul 5 17:49:06 2021 1-SG. -26.60322 -26.48996 -8.65031 -8.64176 -7.81975 -6.39001 -6.38109 -6.38031 -6.38031 -6.37203 -6.37203 -2.92115 -2.91730 -2.91730 -2.91221 -2.90858 -2.90858 -2.90680 -2.90680 -2.89879 -2.89879 -1.81917 -1.80784 -1.24975 -1.22315 -0.97100 -0.92671 -0.92671 -0.86220 -0.85870 -0.85870 -0.67509 -0.67509 -0.66540 -0.66540 -0.59201 -0.50324 -0.30256 -0.01455 -0.01455 0.03274 0.11014 0.11289 0.11296 0.11296 0.12960 0.12960 0.15527 0.15527 0.16172 0.16172 0.16179 0.16179 0.17567 0.17567 0.19801 0.19801 0.20016 0.21320 0.23575 0.32294 0.39751 0.43864 0.44203 0.44203 0.56799 0.56799 0.59084 0.61917 0.61917 0.69680 0.69680 0.77398 0.82803 0.88099 0.89246 0.89246 0.91415 0.91415 0.92144 0.92144 0.92576 0.92576 0.93261 0.93261 0.98804 0.99591 0.99591 0.99876 1.02518 1.02524 1.02524 1.21105 1.30519 1.33032 1.33032 1.34683 1.34683 1.45433 1.45741 1.45741 1.46721 1.46721 1.48718 1.48718 1.54034 1.54034 1.55812 1.66282 1.66282 1.70431 1.80654 1.80654 1.81734 1.81734 1.85030 1.92969 1.92969 2.02507 2.02507 2.05095 2.08282 2.08282 2.12659 2.12659 2.42574 2.42574 2.44965 2.55405 2.99256 2.99256 3.09525 3.39394 3.39394 3.40224 3.40224 3.40362 3.40362 3.41104 3.41104 3.41118 3.41118 3.42773 3.42773 3.45879 3.45879 3.51145 3.65581 3.77908 3.77908 3.83076 3.93638 4.15138 4.64822 4.74195 4.91866 7.10763 7.10763 7.10856 7.10856 7.14679 7.14679 7.19847 7.19847 7.23057 7.28805 7.28805 7.42816 7.42816 7.53437 8.58921 8.58921 8.63804 8.63804 8.77034 8.77034 8.92441 9.20137 9.20137 9.40179 14.52679 34.40207 34.40207 34.42147 34.42147 34.48987 34.62265 44.92211 44.99795 58.07026 58.79186 109.04146 109.04548 1-SG. Mulliken charges: 1 1 2 3 4 5 Xe F Xe F B 0.606498 -0.177216 0.563644 -0.292737 0.299812 1.00000 0.0000 0.0000 2.4614 2.4614 -64.0298 -64.0298 -36.6058 0.0000 0.0000 0.0000 -9.1413 -9.1413 18.2826 0.0000 0.0000 0.0000 0.0000 0.0000 204.4343 0.0000 0.0000 23.1700 0.0000 0.0000 23.1700 0.0000 -70.6821 -70.6821 -4092.4239 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -23.5607 -602.1062 -602.1062 0.0000 0.0000 0.0000 (SG)|(PI)|(PI)|(SG)|(SG)|(SG)|(PI)|(PI)|(PI)|(PI)|(DLTA)|(DLTA)|(PI)|(PI)|(DLTA)|(DLTA)|(PI)|(PI)|(PI)|(PI)|(SG)|(SG)|(SG)|(SG)|(SG)|(SG)|(DLTA)|(DLTA)|(PI)|(PI)|(SG)|(PI)|(PI)|(PI)|(PI)|(SG)|(SG)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(DLTA)|(DLTA)|(PHI)|(PHI)|(PHI)|(PHI)|(SG)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(PI)|(PI)|(SG)|(DLTA)|(DLTA)|(DLTA)|(DLTA)|(PI)|(PI)|(PI)|(PI)|(SG)|(DLTA)|(DLTA)|(SG)|(PHI)|(PHI)|(PI)|(PI)|(SG)|(DLTA)|(DLTA)|(DLTA)|(DLTA)|(SG)|(PI)|(PI)|(PI)|(PI)|(DLTA)|(DLTA)|(SG)|(SG)|(PI)|(PI)|(SG)|(DLTA)|(DLTA)|(DLTA)|(DLTA)|(PHI)|(PHI)|(PI)|(PI)|(PHI)|(PHI)|(PI)|(PI)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(SG)|(SG)|(SG)|(SG)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(PHI)|(PHI)|(PHI)|(PHI)|(SG)|(DLTA)|(DLTA)|(PI)|(PI)|(SG)|(DLTA)|(DLTA)|(PI)|(PI)|(DLTA)|(DLTA)|(SG)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(PI)|(PI)|(SG)|(SG)|(SG)|(SG)|(SG)|(SG)|(SG)|(SG) (SG)|(SG)|(SG)|(SG)|(SG)|(SG)|(SG)|(PI)|(PI)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(DLTA)|(DLTA)|(SG)|(SG)|(SG)|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(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=-879.7086443 MP2=-881.3840057 MP3=-881.2941254 MP4D=-881.3400291 MP4DQ=-881.3124758 MP4SDQ=-881.3238706 CCSD=-881.3185225 CCSD(T)=-881.3668234 RMSD=5.637e-09 PG=C*V [C*(B1F1Xe1F1Xe1)] 1 2.211469 2 2.213608 1 180. 2 5.353777 1 0.00000085 3 0. 0 4 1.28808 2 179.99999915 1 0. 0