Gaussian 16 GINC-C1-18 MARCOF SINGLE POINT - PBEPBE-GD3MBJ-SMDwater_def2-QZVP-QZVPD-SDD ES64L-G16RevC.01 12-Nov-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RPBEPBE GenECP SP #P # PBEPBE/GENECP 5D 7F # GEOM=CHECK # GUESS=READ # NOSYMM # GFINPUT #INT=ULTRAFINE # EMPIRICALDISPERSION=GD3BJ # IOP(3/174=1000000,3/175=358940,3/177=12092,3/178=5938951) # SCRF=(SMD,SOLVENT=WATER) # SCF=(VSHIFT=300,NOSYM,NOVARACC,MAXCYCLE=200,CONVER=5) # SP 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 467.41719999999975 AuxInfo=1/0/N:3,6,13,36,10,45,32,29,16,22,37,44,19,25,40,43,2,9,35,28,20,21,26,27,41,51,42,50;1/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18,19,20)(21,22,23,24,25,26,27,28);/CRV:13.3,14.3,15.3,16.3,21-1,22.1,23-1,24.1,25-1,26.1,27-1,28.1;/rA:53ZrNCHHCHHNCHHCHHCHHC3OO1CHHC3OO1N4CHHCHHN4CCHHC3OOC3CCHHHHO1O1HH/rB:;s2;s3;s3;s3;s6;s6;s6;s9;s10;s10;s2;s13;s13;s2;s16;s16;s16;s1s19;s19;s9;s22;s22;s22;s1s25;s25;s1;s28;s29;s29;s29;s32;s32;s1s32;s13s35;s35;s37;s37;s37;s1s40;s1;s42;s28s43;s10s28;s45;s45;s44;s44;s43;s40;s36;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /cluster/software/Gaussian/g16_C.01/l1.exe "/cluster/work/users/marcof/9974274/Zr-DOTA_conf1/Gau-1541211.inp" -scrdir="/cluster/work/users/marcof/9974274/Zr-DOTA_conf1/" MEM=49333MB NPROCSHARED=20 LINDAWORKERS=c1-18-ib:2 CHK=Zr-DOTA_conf1 #P # PBEPBE/GENECP 5D 7F # GEOM=CHECK # GUESS=READ # NOSYMM # GFINPUT 1/29=2,38=1,172=1/1 2/12=2,15=1,40=1/2 3/5=7,8=11,11=2,14=-4,16=1,17=8,24=10,25=1,30=1,70=32201,72=1,74=1009,75=-5,116=-2,124=41,174=1000000,175=358940,177=12092,178=5938951/1,2,3 4/5=1,9=2/1 5/5=2,6=5,7=200,10=300,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 SINGLE POINT - PBEPBE-GD3MBJ-SMDwater_def2-QZVP-QZVPD-SDD 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 90 14 12 1 1 12 1 1 14 12 1 1 12 1 1 12 1 1 12 16 16 12 1 1 12 16 16 14 12 1 1 12 1 1 14 12 12 1 1 12 16 16 12 12 12 1 1 1 1 16 16 1 1 89.9043000 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 1.0078250 1.0078250 0 2 0 1 1 0 1 1 2 0 1 1 0 1 1 0 1 1 0 0 0 0 1 1 0 0 0 2 0 1 1 0 1 1 2 0 0 1 1 0 0 0 0 0 0 1 1 1 1 0 0 1 1 192.0000000 4.5500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 3.6000000 5.6000000 5.6000000 4.5500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 1.0000000 1.0000000 (Enter /cluster/software/Gaussian/g16_C.01/l101.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. (5D, 7F) 1 S 2 1.000 1.3000000000e+01 1.1750000000e+01 3.0219052022e-01 -4.1145056914e-01 S 1 1.000 3.3679085035e+00 1.0000000000e+00 S 1 1.000 8.3813257389e-01 1.0000000000e+00 S 1 1.000 3.9094081796e-01 1.0000000000e+00 S 1 1.000 1.2165103956e-01 1.0000000000e+00 S 1 1.000 6.8995924030e-02 1.0000000000e+00 S 1 1.000 2.8131941438e-02 1.0000000000e+00 P 4 1.000 8.6639962104e+00 4.4109566148e+00 1.2360133871e+00 8.7445820593e-01 7.3773984271e-02 -4.0022747074e-01 5.4947233625e-01 6.1937721413e-01 P 1 1.000 4.7713887642e-01 1.0000000000e+00 P 1 1.000 2.1764845261e-01 1.0000000000e+00 P 1 1.000 5.7837163627e-02 1.0000000000e+00 P 1 1.000 2.0242456645e-02 1.0000000000e+00 D 4 1.000 1.4106535710e+01 5.0597471810e+00 1.4340490314e+00 6.5933129072e-01 2.9285547494e-03 -1.9680100129e-02 2.4763912308e-01 5.3572735030e-01 D 1 1.000 2.8894952351e-01 1.0000000000e+00 D 1 1.000 1.2160731860e-01 1.0000000000e+00 D 1 1.000 4.8470078407e-02 1.0000000000e+00 F 1 1.000 1.1417100000e+00 1.0000000000e+00 F 1 1.000 3.9261000000e-01 1.0000000000e+00 F 1 1.000 1.3501000000e-01 1.0000000000e+00 G 1 1.000 2.8989000000e-01 1.0000000000e+00 2 S 8 1.000 9.0726889210e+04 1.3590528801e+04 3.0929883781e+03 8.7599876362e+02 2.8574469982e+02 1.0311913417e+02 4.0128556777e+01 1.6528095704e+01 3.9257887368e-05 3.0513316455e-04 1.6000560446e-03 6.6982937306e-03 2.3690078765e-02 7.1455405268e-02 1.7632774876e-01 3.2677592815e-01 S 2 1.000 6.9390960983e+01 2.0428200596e+01 8.0052094386e-02 7.8268063538e-01 S 1 1.000 7.1292587972e+00 1.0000000000e+00 S 1 1.000 3.1324304893e+00 1.0000000000e+00 S 1 1.000 9.8755778723e-01 1.0000000000e+00 S 1 1.000 3.8765721307e-01 1.0000000000e+00 S 1 1.000 1.4909883075e-01 1.0000000000e+00 S 1 1.000 6.2151630318e-02 1.0000000000e+00 P 5 1.000 1.5005742670e+02 3.5491599483e+01 1.1247864223e+01 4.0900305195e+00 1.6220573146e+00 -8.6216165986e-04 -6.8571273236e-03 -3.1795688855e-02 -1.0537396822e-01 -2.4519708041e-01 P 1 1.000 6.6442261530e-01 1.0000000000e+00 P 1 1.000 2.7099770070e-01 1.0000000000e+00 P 1 1.000 1.0688749984e-01 1.0000000000e+00 D 1 1.000 2.8370000000e+00 1.0000000000e+00 D 1 1.000 9.6800000000e-01 1.0000000000e+00 D 1 1.000 3.3500000000e-01 1.0000000000e+00 D 1 1.000 1.0825280010e-01 1.0000000000e+00 F 1 1.000 2.0270000000e+00 1.0000000000e+00 F 1 1.000 6.8500000000e-01 1.0000000000e+00 G 1 1.000 1.4270000000e+00 1.0000000000e+00 3 S 8 1.000 6.7025071029e+04 1.0039986538e+04 2.2849316911e+03 6.4714122130e+02 2.1109472335e+02 7.6177643862e+01 2.9633839163e+01 1.2187785081e+01 3.8736308501e-05 3.0107917575e-04 1.5787918095e-03 6.6087087195e-03 2.3367123250e-02 7.0420716898e-02 1.7360344953e-01 3.2292305648e-01 S 2 1.000 5.3026006299e+01 1.5258502776e+01 7.4897404492e-02 7.6136220983e-01 S 1 1.000 5.2403957464e+00 1.0000000000e+00 S 1 1.000 2.2905022379e+00 1.0000000000e+00 S 1 1.000 6.9673283006e-01 1.0000000000e+00 S 1 1.000 2.7599337363e-01 1.0000000000e+00 S 1 1.000 1.0739884389e-01 1.0000000000e+00 P 5 1.000 1.0512555082e+02 2.4884461066e+01 7.8637230826e+00 2.8407001835e+00 1.1227137335e+00 8.4647553844e-04 6.6274038534e-03 3.0120390419e-02 9.9951435476e-02 2.3826299282e-01 P 1 1.000 4.6050725555e-01 1.0000000000e+00 P 1 1.000 1.8937530913e-01 1.0000000000e+00 P 1 1.000 7.5983791611e-02 1.0000000000e+00 D 1 1.000 1.8480000000e+00 1.0000000000e+00 D 1 1.000 6.4900000000e-01 1.0000000000e+00 D 1 1.000 2.2800000000e-01 1.0000000000e+00 F 1 1.000 1.4190000000e+00 1.0000000000e+00 F 1 1.000 4.8500000000e-01 1.0000000000e+00 G 1 1.000 1.0110000000e+00 1.0000000000e+00 4 S 4 1.000 1.9069169000e+02 2.8605532000e+01 6.5095943000e+00 1.8412455000e+00 7.0815167000e-04 5.4678827000e-03 2.7966605000e-02 1.0764538000e-01 S 1 1.000 5.9853725000e-01 1.0000000000e+00 S 1 1.000 2.1397624000e-01 1.0000000000e+00 S 1 1.000 8.0316286000e-02 1.0000000000e+00 P 1 1.000 2.2920000000e+00 1.0000000000e+00 P 1 1.000 8.3800000000e-01 1.0000000000e+00 P 1 1.000 2.9200000000e-01 1.0000000000e+00 D 1 1.000 2.0620000000e+00 1.0000000000e+00 D 1 1.000 6.6200000000e-01 1.0000000000e+00 F 1 1.000 1.3970000000e+00 1.0000000000e+00 5 S 4 1.000 1.9069169000e+02 2.8605532000e+01 6.5095943000e+00 1.8412455000e+00 7.0815167000e-04 5.4678827000e-03 2.7966605000e-02 1.0764538000e-01 S 1 1.000 5.9853725000e-01 1.0000000000e+00 S 1 1.000 2.1397624000e-01 1.0000000000e+00 S 1 1.000 8.0316286000e-02 1.0000000000e+00 P 1 1.000 2.2920000000e+00 1.0000000000e+00 P 1 1.000 8.3800000000e-01 1.0000000000e+00 P 1 1.000 2.9200000000e-01 1.0000000000e+00 D 1 1.000 2.0620000000e+00 1.0000000000e+00 D 1 1.000 6.6200000000e-01 1.0000000000e+00 F 1 1.000 1.3970000000e+00 1.0000000000e+00 6 S 8 1.000 6.7025071029e+04 1.0039986538e+04 2.2849316911e+03 6.4714122130e+02 2.1109472335e+02 7.6177643862e+01 2.9633839163e+01 1.2187785081e+01 3.8736308501e-05 3.0107917575e-04 1.5787918095e-03 6.6087087195e-03 2.3367123250e-02 7.0420716898e-02 1.7360344953e-01 3.2292305648e-01 S 2 1.000 5.3026006299e+01 1.5258502776e+01 7.4897404492e-02 7.6136220983e-01 S 1 1.000 5.2403957464e+00 1.0000000000e+00 S 1 1.000 2.2905022379e+00 1.0000000000e+00 S 1 1.000 6.9673283006e-01 1.0000000000e+00 S 1 1.000 2.7599337363e-01 1.0000000000e+00 S 1 1.000 1.0739884389e-01 1.0000000000e+00 P 5 1.000 1.0512555082e+02 2.4884461066e+01 7.8637230826e+00 2.8407001835e+00 1.1227137335e+00 8.4647553844e-04 6.6274038534e-03 3.0120390419e-02 9.9951435476e-02 2.3826299282e-01 P 1 1.000 4.6050725555e-01 1.0000000000e+00 P 1 1.000 1.8937530913e-01 1.0000000000e+00 P 1 1.000 7.5983791611e-02 1.0000000000e+00 D 1 1.000 1.8480000000e+00 1.0000000000e+00 D 1 1.000 6.4900000000e-01 1.0000000000e+00 D 1 1.000 2.2800000000e-01 1.0000000000e+00 F 1 1.000 1.4190000000e+00 1.0000000000e+00 F 1 1.000 4.8500000000e-01 1.0000000000e+00 G 1 1.000 1.0110000000e+00 1.0000000000e+00 7 S 4 1.000 1.9069169000e+02 2.8605532000e+01 6.5095943000e+00 1.8412455000e+00 7.0815167000e-04 5.4678827000e-03 2.7966605000e-02 1.0764538000e-01 S 1 1.000 5.9853725000e-01 1.0000000000e+00 S 1 1.000 2.1397624000e-01 1.0000000000e+00 S 1 1.000 8.0316286000e-02 1.0000000000e+00 P 1 1.000 2.2920000000e+00 1.0000000000e+00 P 1 1.000 8.3800000000e-01 1.0000000000e+00 P 1 1.000 2.9200000000e-01 1.0000000000e+00 D 1 1.000 2.0620000000e+00 1.0000000000e+00 D 1 1.000 6.6200000000e-01 1.0000000000e+00 F 1 1.000 1.3970000000e+00 1.0000000000e+00 8 S 4 1.000 1.9069169000e+02 2.8605532000e+01 6.5095943000e+00 1.8412455000e+00 7.0815167000e-04 5.4678827000e-03 2.7966605000e-02 1.0764538000e-01 S 1 1.000 5.9853725000e-01 1.0000000000e+00 S 1 1.000 2.1397624000e-01 1.0000000000e+00 S 1 1.000 8.0316286000e-02 1.0000000000e+00 P 1 1.000 2.2920000000e+00 1.0000000000e+00 P 1 1.000 8.3800000000e-01 1.0000000000e+00 P 1 1.000 2.9200000000e-01 1.0000000000e+00 D 1 1.000 2.0620000000e+00 1.0000000000e+00 D 1 1.000 6.6200000000e-01 1.0000000000e+00 F 1 1.000 1.3970000000e+00 1.0000000000e+00 9 S 8 1.000 9.0726889210e+04 1.3590528801e+04 3.0929883781e+03 8.7599876362e+02 2.8574469982e+02 1.0311913417e+02 4.0128556777e+01 1.6528095704e+01 3.9257887368e-05 3.0513316455e-04 1.6000560446e-03 6.6982937306e-03 2.3690078765e-02 7.1455405268e-02 1.7632774876e-01 3.2677592815e-01 S 2 1.000 6.9390960983e+01 2.0428200596e+01 8.0052094386e-02 7.8268063538e-01 S 1 1.000 7.1292587972e+00 1.0000000000e+00 S 1 1.000 3.1324304893e+00 1.0000000000e+00 S 1 1.000 9.8755778723e-01 1.0000000000e+00 S 1 1.000 3.8765721307e-01 1.0000000000e+00 S 1 1.000 1.4909883075e-01 1.0000000000e+00 S 1 1.000 6.2151630318e-02 1.0000000000e+00 P 5 1.000 1.5005742670e+02 3.5491599483e+01 1.1247864223e+01 4.0900305195e+00 1.6220573146e+00 -8.6216165986e-04 -6.8571273236e-03 -3.1795688855e-02 -1.0537396822e-01 -2.4519708041e-01 P 1 1.000 6.6442261530e-01 1.0000000000e+00 P 1 1.000 2.7099770070e-01 1.0000000000e+00 P 1 1.000 1.0688749984e-01 1.0000000000e+00 D 1 1.000 2.8370000000e+00 1.0000000000e+00 D 1 1.000 9.6800000000e-01 1.0000000000e+00 D 1 1.000 3.3500000000e-01 1.0000000000e+00 D 1 1.000 1.0825280010e-01 1.0000000000e+00 F 1 1.000 2.0270000000e+00 1.0000000000e+00 F 1 1.000 6.8500000000e-01 1.0000000000e+00 G 1 1.000 1.4270000000e+00 1.0000000000e+00 10 S 8 1.000 6.7025071029e+04 1.0039986538e+04 2.2849316911e+03 6.4714122130e+02 2.1109472335e+02 7.6177643862e+01 2.9633839163e+01 1.2187785081e+01 3.8736308501e-05 3.0107917575e-04 1.5787918095e-03 6.6087087195e-03 2.3367123250e-02 7.0420716898e-02 1.7360344953e-01 3.2292305648e-01 S 2 1.000 5.3026006299e+01 1.5258502776e+01 7.4897404492e-02 7.6136220983e-01 S 1 1.000 5.2403957464e+00 1.0000000000e+00 S 1 1.000 2.2905022379e+00 1.0000000000e+00 S 1 1.000 6.9673283006e-01 1.0000000000e+00 S 1 1.000 2.7599337363e-01 1.0000000000e+00 S 1 1.000 1.0739884389e-01 1.0000000000e+00 P 5 1.000 1.0512555082e+02 2.4884461066e+01 7.8637230826e+00 2.8407001835e+00 1.1227137335e+00 8.4647553844e-04 6.6274038534e-03 3.0120390419e-02 9.9951435476e-02 2.3826299282e-01 P 1 1.000 4.6050725555e-01 1.0000000000e+00 P 1 1.000 1.8937530913e-01 1.0000000000e+00 P 1 1.000 7.5983791611e-02 1.0000000000e+00 D 1 1.000 1.8480000000e+00 1.0000000000e+00 D 1 1.000 6.4900000000e-01 1.0000000000e+00 D 1 1.000 2.2800000000e-01 1.0000000000e+00 F 1 1.000 1.4190000000e+00 1.0000000000e+00 F 1 1.000 4.8500000000e-01 1.0000000000e+00 G 1 1.000 1.0110000000e+00 1.0000000000e+00 11 S 4 1.000 1.9069169000e+02 2.8605532000e+01 6.5095943000e+00 1.8412455000e+00 7.0815167000e-04 5.4678827000e-03 2.7966605000e-02 1.0764538000e-01 S 1 1.000 5.9853725000e-01 1.0000000000e+00 S 1 1.000 2.1397624000e-01 1.0000000000e+00 S 1 1.000 8.0316286000e-02 1.0000000000e+00 P 1 1.000 2.2920000000e+00 1.0000000000e+00 P 1 1.000 8.3800000000e-01 1.0000000000e+00 P 1 1.000 2.9200000000e-01 1.0000000000e+00 D 1 1.000 2.0620000000e+00 1.0000000000e+00 D 1 1.000 6.6200000000e-01 1.0000000000e+00 F 1 1.000 1.3970000000e+00 1.0000000000e+00 12 S 4 1.000 1.9069169000e+02 2.8605532000e+01 6.5095943000e+00 1.8412455000e+00 7.0815167000e-04 5.4678827000e-03 2.7966605000e-02 1.0764538000e-01 S 1 1.000 5.9853725000e-01 1.0000000000e+00 S 1 1.000 2.1397624000e-01 1.0000000000e+00 S 1 1.000 8.0316286000e-02 1.0000000000e+00 P 1 1.000 2.2920000000e+00 1.0000000000e+00 P 1 1.000 8.3800000000e-01 1.0000000000e+00 P 1 1.000 2.9200000000e-01 1.0000000000e+00 D 1 1.000 2.0620000000e+00 1.0000000000e+00 D 1 1.000 6.6200000000e-01 1.0000000000e+00 F 1 1.000 1.3970000000e+00 1.0000000000e+00 13 S 8 1.000 6.7025071029e+04 1.0039986538e+04 2.2849316911e+03 6.4714122130e+02 2.1109472335e+02 7.6177643862e+01 2.9633839163e+01 1.2187785081e+01 3.8736308501e-05 3.0107917575e-04 1.5787918095e-03 6.6087087195e-03 2.3367123250e-02 7.0420716898e-02 1.7360344953e-01 3.2292305648e-01 S 2 1.000 5.3026006299e+01 1.5258502776e+01 7.4897404492e-02 7.6136220983e-01 S 1 1.000 5.2403957464e+00 1.0000000000e+00 S 1 1.000 2.2905022379e+00 1.0000000000e+00 S 1 1.000 6.9673283006e-01 1.0000000000e+00 S 1 1.000 2.7599337363e-01 1.0000000000e+00 S 1 1.000 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1.1227137335e+00 8.4647553844e-04 6.6274038534e-03 3.0120390419e-02 9.9951435476e-02 2.3826299282e-01 P 1 1.000 4.6050725555e-01 1.0000000000e+00 P 1 1.000 1.8937530913e-01 1.0000000000e+00 P 1 1.000 7.5983791611e-02 1.0000000000e+00 D 1 1.000 1.8480000000e+00 1.0000000000e+00 D 1 1.000 6.4900000000e-01 1.0000000000e+00 D 1 1.000 2.2800000000e-01 1.0000000000e+00 F 1 1.000 1.4190000000e+00 1.0000000000e+00 F 1 1.000 4.8500000000e-01 1.0000000000e+00 G 1 1.000 1.0110000000e+00 1.0000000000e+00 46 S 4 1.000 1.9069169000e+02 2.8605532000e+01 6.5095943000e+00 1.8412455000e+00 7.0815167000e-04 5.4678827000e-03 2.7966605000e-02 1.0764538000e-01 S 1 1.000 5.9853725000e-01 1.0000000000e+00 S 1 1.000 2.1397624000e-01 1.0000000000e+00 S 1 1.000 8.0316286000e-02 1.0000000000e+00 P 1 1.000 2.2920000000e+00 1.0000000000e+00 P 1 1.000 8.3800000000e-01 1.0000000000e+00 P 1 1.000 2.9200000000e-01 1.0000000000e+00 D 1 1.000 2.0620000000e+00 1.0000000000e+00 D 1 1.000 6.6200000000e-01 1.0000000000e+00 F 1 1.000 1.3970000000e+00 1.0000000000e+00 47 S 4 1.000 1.9069169000e+02 2.8605532000e+01 6.5095943000e+00 1.8412455000e+00 7.0815167000e-04 5.4678827000e-03 2.7966605000e-02 1.0764538000e-01 S 1 1.000 5.9853725000e-01 1.0000000000e+00 S 1 1.000 2.1397624000e-01 1.0000000000e+00 S 1 1.000 8.0316286000e-02 1.0000000000e+00 P 1 1.000 2.2920000000e+00 1.0000000000e+00 P 1 1.000 8.3800000000e-01 1.0000000000e+00 P 1 1.000 2.9200000000e-01 1.0000000000e+00 D 1 1.000 2.0620000000e+00 1.0000000000e+00 D 1 1.000 6.6200000000e-01 1.0000000000e+00 F 1 1.000 1.3970000000e+00 1.0000000000e+00 48 S 4 1.000 1.9069169000e+02 2.8605532000e+01 6.5095943000e+00 1.8412455000e+00 7.0815167000e-04 5.4678827000e-03 2.7966605000e-02 1.0764538000e-01 S 1 1.000 5.9853725000e-01 1.0000000000e+00 S 1 1.000 2.1397624000e-01 1.0000000000e+00 S 1 1.000 8.0316286000e-02 1.0000000000e+00 P 1 1.000 2.2920000000e+00 1.0000000000e+00 P 1 1.000 8.3800000000e-01 1.0000000000e+00 P 1 1.000 2.9200000000e-01 1.0000000000e+00 D 1 1.000 2.0620000000e+00 1.0000000000e+00 D 1 1.000 6.6200000000e-01 1.0000000000e+00 F 1 1.000 1.3970000000e+00 1.0000000000e+00 49 S 4 1.000 1.9069169000e+02 2.8605532000e+01 6.5095943000e+00 1.8412455000e+00 7.0815167000e-04 5.4678827000e-03 2.7966605000e-02 1.0764538000e-01 S 1 1.000 5.9853725000e-01 1.0000000000e+00 S 1 1.000 2.1397624000e-01 1.0000000000e+00 S 1 1.000 8.0316286000e-02 1.0000000000e+00 P 1 1.000 2.2920000000e+00 1.0000000000e+00 P 1 1.000 8.3800000000e-01 1.0000000000e+00 P 1 1.000 2.9200000000e-01 1.0000000000e+00 D 1 1.000 2.0620000000e+00 1.0000000000e+00 D 1 1.000 6.6200000000e-01 1.0000000000e+00 F 1 1.000 1.3970000000e+00 1.0000000000e+00 50 S 8 1.000 1.1650646908e+05 1.7504349724e+04 3.9934513230e+03 1.1330063186e+03 3.6999569594e+02 1.3362074349e+02 5.2035643649e+01 2.1461939313e+01 4.0383857939e-05 3.1255139004e-04 1.6341473495e-03 6.8283224757e-03 2.4124410221e-02 7.2730206154e-02 1.7934429892e-01 3.3059588895e-01 S 2 1.000 8.9835051252e+01 2.6428010844e+01 9.6468652996e-02 9.4117481120e-01 S 1 1.000 9.2822824649e+00 1.0000000000e+00 S 1 1.000 4.0947728533e+00 1.0000000000e+00 S 1 1.000 1.3255349078e+00 1.0000000000e+00 S 1 1.000 5.1877230787e-01 1.0000000000e+00 S 1 1.000 1.9772676454e-01 1.0000000000e+00 S 1 1.000 6.9638535104e-02 1.0000000000e+00 P 5 1.000 1.9115255810e+02 4.5233356739e+01 1.4353465922e+01 5.2422371832e+00 2.0792418599e+00 2.5115697705e-03 2.0039240864e-02 9.3609064762e-02 3.0618127124e-01 6.7810501439e-01 P 1 1.000 8.4282371424e-01 1.0000000000e+00 P 1 1.000 3.3617694891e-01 1.0000000000e+00 P 1 1.000 1.2863997974e-01 1.0000000000e+00 P 1 1.000 4.3598162776e-02 1.0000000000e+00 D 1 1.000 3.7750000000e+00 1.0000000000e+00 D 1 1.000 1.3000000000e+00 1.0000000000e+00 D 1 1.000 4.4400000000e-01 1.0000000000e+00 D 1 1.000 1.2546378695e-01 1.0000000000e+00 F 1 1.000 2.6660000000e+00 1.0000000000e+00 F 1 1.000 8.5900000000e-01 1.0000000000e+00 G 1 1.000 1.8460000000e+00 1.0000000000e+00 51 S 8 1.000 1.1650646908e+05 1.7504349724e+04 3.9934513230e+03 1.1330063186e+03 3.6999569594e+02 1.3362074349e+02 5.2035643649e+01 2.1461939313e+01 4.0383857939e-05 3.1255139004e-04 1.6341473495e-03 6.8283224757e-03 2.4124410221e-02 7.2730206154e-02 1.7934429892e-01 3.3059588895e-01 S 2 1.000 8.9835051252e+01 2.6428010844e+01 9.6468652996e-02 9.4117481120e-01 S 1 1.000 9.2822824649e+00 1.0000000000e+00 S 1 1.000 4.0947728533e+00 1.0000000000e+00 S 1 1.000 1.3255349078e+00 1.0000000000e+00 S 1 1.000 5.1877230787e-01 1.0000000000e+00 S 1 1.000 1.9772676454e-01 1.0000000000e+00 S 1 1.000 6.9638535104e-02 1.0000000000e+00 P 5 1.000 1.9115255810e+02 4.5233356739e+01 1.4353465922e+01 5.2422371832e+00 2.0792418599e+00 2.5115697705e-03 2.0039240864e-02 9.3609064762e-02 3.0618127124e-01 6.7810501439e-01 P 1 1.000 8.4282371424e-01 1.0000000000e+00 P 1 1.000 3.3617694891e-01 1.0000000000e+00 P 1 1.000 1.2863997974e-01 1.0000000000e+00 P 1 1.000 4.3598162776e-02 1.0000000000e+00 D 1 1.000 3.7750000000e+00 1.0000000000e+00 D 1 1.000 1.3000000000e+00 1.0000000000e+00 D 1 1.000 4.4400000000e-01 1.0000000000e+00 D 1 1.000 1.2546378695e-01 1.0000000000e+00 F 1 1.000 2.6660000000e+00 1.0000000000e+00 F 1 1.000 8.5900000000e-01 1.0000000000e+00 G 1 1.000 1.8460000000e+00 1.0000000000e+00 52 S 4 1.000 1.9069169000e+02 2.8605532000e+01 6.5095943000e+00 1.8412455000e+00 7.0815167000e-04 5.4678827000e-03 2.7966605000e-02 1.0764538000e-01 S 1 1.000 5.9853725000e-01 1.0000000000e+00 S 1 1.000 2.1397624000e-01 1.0000000000e+00 S 1 1.000 8.0316286000e-02 1.0000000000e+00 P 1 1.000 2.2920000000e+00 1.0000000000e+00 P 1 1.000 8.3800000000e-01 1.0000000000e+00 P 1 1.000 2.9200000000e-01 1.0000000000e+00 D 1 1.000 2.0620000000e+00 1.0000000000e+00 D 1 1.000 6.6200000000e-01 1.0000000000e+00 F 1 1.000 1.3970000000e+00 1.0000000000e+00 53 S 4 1.000 1.9069169000e+02 2.8605532000e+01 6.5095943000e+00 1.8412455000e+00 7.0815167000e-04 5.4678827000e-03 2.7966605000e-02 1.0764538000e-01 S 1 1.000 5.9853725000e-01 1.0000000000e+00 S 1 1.000 2.1397624000e-01 1.0000000000e+00 S 1 1.000 8.0316286000e-02 1.0000000000e+00 P 1 1.000 2.2920000000e+00 1.0000000000e+00 P 1 1.000 8.3800000000e-01 1.0000000000e+00 P 1 1.000 2.9200000000e-01 1.0000000000e+00 D 1 1.000 2.0620000000e+00 1.0000000000e+00 D 1 1.000 6.6200000000e-01 1.0000000000e+00 F 1 1.000 1.3970000000e+00 1.0000000000e+00 1 40 12 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 2 8.6365280 3.7176390 150.24299400 18.78003600 0.00000000 0.00000000 P - G 2 2 2 2 7.6267280 7.4532070 3.3583890 3.2297380 33.19279100 66.38903900 4.62072600 9.26027000 0.00000000 0.00000000 0.00000000 0.00000000 D - G 2 2 2 2 5.9380860 5.8255440 2.2050190 2.2062920 13.99338300 20.99588200 2.28516600 3.44126000 0.00000000 0.00000000 0.00000000 0.00000000 F - G 2 2 4.8002150 4.7989920 -5.23932000 -6.98742400 0.00000000 0.00000000 2 7 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 1 No pseudopotential on this center. 5 1 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 7 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 8 No pseudopotential on this center. 21 8 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 8 No pseudopotential on this center. 27 8 No pseudopotential on this center. 28 7 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 7 No pseudopotential on this center. 36 6 No pseudopotential on this center. 37 6 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 6 No pseudopotential on this center. 41 8 No pseudopotential on this center. 42 8 No pseudopotential on this center. 43 6 No pseudopotential on this center. 44 6 No pseudopotential on this center. 45 6 No pseudopotential on this center. 46 1 No pseudopotential on this center. 47 1 No pseudopotential on this center. 48 1 No pseudopotential on this center. 49 1 No pseudopotential on this center. 50 8 No pseudopotential on this center. 51 8 No pseudopotential on this center. 52 1 No pseudopotential on this center. 53 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 53 53 53 1.00e+00 60 F Grimme-D3(BJ) -0.1331212100 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.2014514 0.1938099 0.1558276 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 40. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 3036 3036 3036 3036 3036 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 1 1 -1491.37000237774 -1491.38234920188 -0.012346824139 -1491.41978443278 -0.037435230903 -1491.41979329536 -0.000008862577 -1491.41980189138 -0.000008596022 -1491.41980273856 -0.000000847182 -1491.41980286087 -0.000000122311 -1491.41980286 7 1.452837229647e+03 -1.059996657840e+04 4.089439695318e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6466174976 LenX= 6447429417 LenY= 6438093337 Requested convergence on RMS density matrix=1.00D-05 within 200 cycles. Requested convergence on MAX density matrix=1.00D-03. Requested convergence on energy=1.00D-03. Virtual orbitals will be shifted by 0.300 hartree. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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