Gaussian 16 GINC-C83-8 MARCOF SINGLE POINT - PBEPBE-GD3MBJ-SMDwater_def2-QZVP-QZVPD-SDD ES64L-G16RevC.01 4-Dec-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:12,13,19,18,14,15,17,16,26,20,24,22,51,21,25,23,8,9,11,10,52,53,2,3,6,7,4,5;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:53ZrOO1O1OOO1NNNNCCCCCCCCCC3CC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHC3OO1/rB:s1;;;s1;s1;;;;;;s8;s9s12;s9;s10s14;s10;s11s16;s11;s8s18;s9;s2s3s20;s10;s4s5s22;s11;s6s7s24;s8;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s24;s24;s18;s18;s26;s26;s19;s19;s20;s20;s22;s22;s26;s1s51;s51;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /cluster/software/Gaussian/g16_C.01/l1.exe "/cluster/work/users/marcof/5469987/Zr-DOTA_conf2/Gau-2519842.inp" -scrdir="/cluster/work/users/marcof/5469987/Zr-DOTA_conf2/" MEM=30000MB NPROCSHARED=32 LINDAWORKERS=cib83-8:1 CHK=Zr-DOTA_conf2 #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 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12 16 16 89.9043000 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 0 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 192.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 5.6000000 5.6000000 (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 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 3 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 4 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 5 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 6 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 7 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 8 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 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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 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 51 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 52 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 53 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 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 8 No pseudopotential on this center. 3 8 No pseudopotential on this center. 4 8 No pseudopotential on this center. 5 8 No pseudopotential on this center. 6 8 No pseudopotential on this center. 7 8 No pseudopotential on this center. 8 7 No pseudopotential on this center. 9 7 No pseudopotential on this center. 10 7 No pseudopotential on this center. 11 7 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 1 No pseudopotential on this center. 45 1 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 1 No pseudopotential on this center. 51 6 No pseudopotential on this center. 52 8 No pseudopotential on this center. 53 8 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) -0.1331438542 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.2068266 0.1862587 0.1579649 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= 3041 3041 3041 3041 3041 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 1 1 -1491.36620981956 -1491.37858961545 -0.012379795890 -1491.41612471492 -0.037535099469 -1491.41613313979 -0.000008424873 -1491.41614154988 -0.000008410083 -1491.41614232237 -0.000000772498 -1491.41614243797 -0.000000115593 -1491.41614244 7 1.452850617176e+03 -1.060432608430e+04 4.091603097850e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3932160000 LenX= 3913377675 LenY= 3904041595 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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10.24590 10.24765 10.25621 10.25894 10.26313 10.26882 10.27847 10.27957 10.29388 10.30318 10.30849 10.32233 10.32428 10.33050 10.34663 10.34880 10.35098 10.35762 10.36897 10.38006 10.38060 10.39024 10.39652 10.39719 10.40663 10.41194 10.43044 10.44909 10.45048 10.47410 10.47603 10.48840 10.50341 10.52273 10.52831 10.54399 10.55907 10.57028 10.60218 10.64454 10.66505 10.70051 10.70369 10.73268 10.74294 10.74834 10.74953 10.76692 10.77760 10.79056 10.80761 10.82209 10.84113 10.88816 10.89137 10.89410 10.89539 10.94204 10.94348 10.95287 10.95499 11.03933 11.03958 11.05409 11.07982 11.09639 11.09938 11.12252 11.12902 11.15101 11.16712 11.17275 11.18864 11.19498 11.20921 11.22202 11.22691 11.26000 11.27047 11.28460 11.29001 11.29658 11.29923 11.31836 11.33178 11.39111 11.39702 11.42030 11.42389 11.57452 11.58830 11.61496 11.63480 11.74881 11.74916 11.76207 11.76740 11.79587 11.79880 11.82303 11.82477 11.87470 11.87743 11.93975 11.94921 11.95175 11.98488 12.02246 12.03607 12.04683 12.04806 12.05787 12.06604 12.07871 12.09093 12.10312 12.10506 12.11595 12.12358 12.13138 12.13370 12.23363 12.23498 12.24568 12.25341 12.30322 12.30430 12.33889 12.34585 12.35347 12.38426 12.42282 12.44392 12.44634 12.46332 12.51734 12.52236 12.53581 12.53858 12.56024 12.57190 12.59593 12.60589 12.65807 12.66170 12.67266 12.69254 12.74104 12.77657 12.79041 12.80404 12.81931 12.83875 12.93388 12.94007 12.94328 12.94573 13.01371 13.03199 13.03215 13.03550 13.09661 13.09992 13.11000 13.11090 13.12445 13.12698 13.12958 13.14636 13.16002 13.17158 13.19004 13.19057 13.32836 13.32837 13.36010 13.36658 13.73526 13.73812 13.80693 13.84539 14.08017 14.08166 14.10703 14.10723 14.22384 14.26776 14.28182 14.31691 14.33812 14.39777 14.44480 14.47313 14.52834 15.52868 16.96199 22.07455 28.28834 28.29703 28.35382 28.37050 28.83192 28.83350 28.84986 28.85225 28.91126 28.91848 28.91919 28.93047 28.96475 28.97505 28.99384 29.00128 37.98063 37.98991 38.00444 38.02147 47.88475 47.91727 47.99430 48.02843 48.04884 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