Gaussian 16 2-Dec-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RHF GenECP SP #P #HF/GENECP 5D 7F # NOSYMM # SCRF=(SMD,SOLVENT=WATER) # SCF=(VSHIFT=1000,NOSYM,NOVARACC,MAXCYCLE=180,CONVER=4) # SP 367.3395999999999 0 1 AuxInfo=1/0/N:12,13,14,18,16,20,15,19,17,21,10,11,2,6,4,8,3,7,5,9;1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14,15,16,17,18,19,20);/CRV:7.3,8.3,9.3,10.3,13-1,14.1,15-1,16.1,17-1,18.1,19-1,20.1;/rA:33ZrOOOOO1O1O1O1N4NCCCC3CC3CC3CC3HHHHHHHHHHHH/rB:s1;s1;s1;s1;;;;;s1;;s10;s11s12;s10;s2s6s14;s11;s3s7s16;s10;s4s8s18;s11;s5s9s20;s12;s12;s13;s13;s14;s14;s16;s16;s18;s18;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /cluster/software/Gaussian/g16_C.01/l1.exe "/cluster/work/users/marcof/5467874/Zr-EDTA_conf3/Gau-1997550.inp" -scrdir="/cluster/work/users/marcof/5467874/Zr-EDTA_conf3/" MEM=30000MB NPROCSHARED=32 LINDAWORKERS=cib68-9:1,cib68-10:1,cib68-11:1,cib69-1:1 CHK=Zr-EDTA_conf3 #P # HF/GENECP 5D 7F # NOSYMM # SCRF=(SMD,SOLVENT=WATER) # SCF=(VSHIFT 1/38=1,172=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=7,8=11,11=9,16=1,17=8,25=1,30=1,70=32201,72=1/1,2,3 4/9=2/1 5/5=2,6=4,7=180,10=1000,38=1,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Step 1 - PBEPBE-GD3MBJ-SMDwater_def2-TZVP-TZVPD-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 90 16 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 89.9043000 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1.1000000000e+01 9.5000000000e+00 -1.9075595257e-01 3.3895588754e-01 S 1 1.000 3.6383667759e+00 1.0000000000e+00 S 1 1.000 7.6822026698e-01 1.0000000000e+00 S 1 1.000 3.4036824036e-01 1.0000000000e+00 S 1 1.000 7.5261298085e-02 1.0000000000e+00 S 1 1.000 3.0131404705e-02 1.0000000000e+00 P 4 1.000 8.6066305543e+00 4.4400979958e+00 1.1281026946e+00 5.4346076310e-01 4.0404260236e-02 -2.1187745201e-01 4.9164266891e-01 5.7303370658e-01 P 1 1.000 2.5022406048e-01 1.0000000000e+00 P 1 1.000 8.5000000000e-02 1.0000000000e+00 P 1 1.000 2.9000000000e-02 1.0000000000e+00 D 3 1.000 4.5567957795e+00 1.2904939797e+00 5.1646987222e-01 -9.6190569023e-03 2.0569990155e-01 4.1831381851e-01 D 1 1.000 1.9349797794e-01 1.0000000000e+00 D 1 1.000 6.7309809967e-02 1.0000000000e+00 F 1 1.000 3.9261000000e-01 1.0000000000e+00 2 S 6 1.000 2.7032382631e+04 4.0523871392e+03 9.2232722710e+02 2.6124070989e+02 8.5354641351e+01 3.1035035245e+01 2.1726302465e-04 1.6838662199e-03 8.7395616265e-03 3.5239968808e-02 1.1153519115e-01 2.5588953961e-01 S 2 1.000 1.2260860728e+01 4.9987076005e+00 3.9768730901e-01 2.4627849430e-01 S 1 1.000 1.1703108158e+00 1.0000000000e+00 S 1 1.000 4.6474740994e-01 1.0000000000e+00 S 1 1.000 1.8504536357e-01 1.0000000000e+00 S 1 1.000 7.0288026270e-02 1.0000000000e+00 P 4 1.000 6.3274954801e+01 1.4627049379e+01 4.4501223456e+00 1.5275799647e+00 6.0685103418e-03 4.1912575824e-02 1.6153841088e-01 3.5706951311e-01 P 1 1.000 5.2935117943e-01 4.4794207502e-01 P 1 1.000 1.7478421270e-01 2.4446069663e-01 P 1 1.000 5.1112745706e-02 1.0000000000e+00 D 1 1.000 2.3140000000e+00 1.0000000000e+00 D 1 1.000 6.4500000000e-01 1.0000000000e+00 D 1 1.000 1.4696477366e-01 1.0000000000e+00 F 1 1.000 1.4280000000e+00 1.0000000000e+00 3 S 6 1.000 2.7032382631e+04 4.0523871392e+03 9.2232722710e+02 2.6124070989e+02 8.5354641351e+01 3.1035035245e+01 2.1726302465e-04 1.6838662199e-03 8.7395616265e-03 3.5239968808e-02 1.1153519115e-01 2.5588953961e-01 S 2 1.000 1.2260860728e+01 4.9987076005e+00 3.9768730901e-01 2.4627849430e-01 S 1 1.000 1.1703108158e+00 1.0000000000e+00 S 1 1.000 4.6474740994e-01 1.0000000000e+00 S 1 1.000 1.8504536357e-01 1.0000000000e+00 S 1 1.000 7.0288026270e-02 1.0000000000e+00 P 4 1.000 6.3274954801e+01 1.4627049379e+01 4.4501223456e+00 1.5275799647e+00 6.0685103418e-03 4.1912575824e-02 1.6153841088e-01 3.5706951311e-01 P 1 1.000 5.2935117943e-01 4.4794207502e-01 P 1 1.000 1.7478421270e-01 2.4446069663e-01 P 1 1.000 5.1112745706e-02 1.0000000000e+00 D 1 1.000 2.3140000000e+00 1.0000000000e+00 D 1 1.000 6.4500000000e-01 1.0000000000e+00 D 1 1.000 1.4696477366e-01 1.0000000000e+00 F 1 1.000 1.4280000000e+00 1.0000000000e+00 4 S 6 1.000 2.7032382631e+04 4.0523871392e+03 9.2232722710e+02 2.6124070989e+02 8.5354641351e+01 3.1035035245e+01 2.1726302465e-04 1.6838662199e-03 8.7395616265e-03 3.5239968808e-02 1.1153519115e-01 2.5588953961e-01 S 2 1.000 1.2260860728e+01 4.9987076005e+00 3.9768730901e-01 2.4627849430e-01 S 1 1.000 1.1703108158e+00 1.0000000000e+00 S 1 1.000 4.6474740994e-01 1.0000000000e+00 S 1 1.000 1.8504536357e-01 1.0000000000e+00 S 1 1.000 7.0288026270e-02 1.0000000000e+00 P 4 1.000 6.3274954801e+01 1.4627049379e+01 4.4501223456e+00 1.5275799647e+00 6.0685103418e-03 4.1912575824e-02 1.6153841088e-01 3.5706951311e-01 P 1 1.000 5.2935117943e-01 4.4794207502e-01 P 1 1.000 1.7478421270e-01 2.4446069663e-01 P 1 1.000 5.1112745706e-02 1.0000000000e+00 D 1 1.000 2.3140000000e+00 1.0000000000e+00 D 1 1.000 6.4500000000e-01 1.0000000000e+00 D 1 1.000 1.4696477366e-01 1.0000000000e+00 F 1 1.000 1.4280000000e+00 1.0000000000e+00 5 S 6 1.000 2.7032382631e+04 4.0523871392e+03 9.2232722710e+02 2.6124070989e+02 8.5354641351e+01 3.1035035245e+01 2.1726302465e-04 1.6838662199e-03 8.7395616265e-03 3.5239968808e-02 1.1153519115e-01 2.5588953961e-01 S 2 1.000 1.2260860728e+01 4.9987076005e+00 3.9768730901e-01 2.4627849430e-01 S 1 1.000 1.1703108158e+00 1.0000000000e+00 S 1 1.000 4.6474740994e-01 1.0000000000e+00 S 1 1.000 1.8504536357e-01 1.0000000000e+00 S 1 1.000 7.0288026270e-02 1.0000000000e+00 P 4 1.000 6.3274954801e+01 1.4627049379e+01 4.4501223456e+00 1.5275799647e+00 6.0685103418e-03 4.1912575824e-02 1.6153841088e-01 3.5706951311e-01 P 1 1.000 5.2935117943e-01 4.4794207502e-01 P 1 1.000 1.7478421270e-01 2.4446069663e-01 P 1 1.000 5.1112745706e-02 1.0000000000e+00 D 1 1.000 2.3140000000e+00 1.0000000000e+00 D 1 1.000 6.4500000000e-01 1.0000000000e+00 D 1 1.000 1.4696477366e-01 1.0000000000e+00 F 1 1.000 1.4280000000e+00 1.0000000000e+00 6 S 6 1.000 2.7032382631e+04 4.0523871392e+03 9.2232722710e+02 2.6124070989e+02 8.5354641351e+01 3.1035035245e+01 2.1726302465e-04 1.6838662199e-03 8.7395616265e-03 3.5239968808e-02 1.1153519115e-01 2.5588953961e-01 S 2 1.000 1.2260860728e+01 4.9987076005e+00 3.9768730901e-01 2.4627849430e-01 S 1 1.000 1.1703108158e+00 1.0000000000e+00 S 1 1.000 4.6474740994e-01 1.0000000000e+00 S 1 1.000 1.8504536357e-01 1.0000000000e+00 S 1 1.000 7.0288026270e-02 1.0000000000e+00 P 4 1.000 6.3274954801e+01 1.4627049379e+01 4.4501223456e+00 1.5275799647e+00 6.0685103418e-03 4.1912575824e-02 1.6153841088e-01 3.5706951311e-01 P 1 1.000 5.2935117943e-01 4.4794207502e-01 P 1 1.000 1.7478421270e-01 2.4446069663e-01 P 1 1.000 5.1112745706e-02 1.0000000000e+00 D 1 1.000 2.3140000000e+00 1.0000000000e+00 D 1 1.000 6.4500000000e-01 1.0000000000e+00 D 1 1.000 1.4696477366e-01 1.0000000000e+00 F 1 1.000 1.4280000000e+00 1.0000000000e+00 7 S 6 1.000 2.7032382631e+04 4.0523871392e+03 9.2232722710e+02 2.6124070989e+02 8.5354641351e+01 3.1035035245e+01 2.1726302465e-04 1.6838662199e-03 8.7395616265e-03 3.5239968808e-02 1.1153519115e-01 2.5588953961e-01 S 2 1.000 1.2260860728e+01 4.9987076005e+00 3.9768730901e-01 2.4627849430e-01 S 1 1.000 1.1703108158e+00 1.0000000000e+00 S 1 1.000 4.6474740994e-01 1.0000000000e+00 S 1 1.000 1.8504536357e-01 1.0000000000e+00 S 1 1.000 7.0288026270e-02 1.0000000000e+00 P 4 1.000 6.3274954801e+01 1.4627049379e+01 4.4501223456e+00 1.5275799647e+00 6.0685103418e-03 4.1912575824e-02 1.6153841088e-01 3.5706951311e-01 P 1 1.000 5.2935117943e-01 4.4794207502e-01 P 1 1.000 1.7478421270e-01 2.4446069663e-01 P 1 1.000 5.1112745706e-02 1.0000000000e+00 D 1 1.000 2.3140000000e+00 1.0000000000e+00 D 1 1.000 6.4500000000e-01 1.0000000000e+00 D 1 1.000 1.4696477366e-01 1.0000000000e+00 F 1 1.000 1.4280000000e+00 1.0000000000e+00 8 S 6 1.000 2.7032382631e+04 4.0523871392e+03 9.2232722710e+02 2.6124070989e+02 8.5354641351e+01 3.1035035245e+01 2.1726302465e-04 1.6838662199e-03 8.7395616265e-03 3.5239968808e-02 1.1153519115e-01 2.5588953961e-01 S 2 1.000 1.2260860728e+01 4.9987076005e+00 3.9768730901e-01 2.4627849430e-01 S 1 1.000 1.1703108158e+00 1.0000000000e+00 S 1 1.000 4.6474740994e-01 1.0000000000e+00 S 1 1.000 1.8504536357e-01 1.0000000000e+00 S 1 1.000 7.0288026270e-02 1.0000000000e+00 P 4 1.000 6.3274954801e+01 1.4627049379e+01 4.4501223456e+00 1.5275799647e+00 6.0685103418e-03 4.1912575824e-02 1.6153841088e-01 3.5706951311e-01 P 1 1.000 5.2935117943e-01 4.4794207502e-01 P 1 1.000 1.7478421270e-01 2.4446069663e-01 P 1 1.000 5.1112745706e-02 1.0000000000e+00 D 1 1.000 2.3140000000e+00 1.0000000000e+00 D 1 1.000 6.4500000000e-01 1.0000000000e+00 D 1 1.000 1.4696477366e-01 1.0000000000e+00 F 1 1.000 1.4280000000e+00 1.0000000000e+00 9 S 6 1.000 2.7032382631e+04 4.0523871392e+03 9.2232722710e+02 2.6124070989e+02 8.5354641351e+01 3.1035035245e+01 2.1726302465e-04 1.6838662199e-03 8.7395616265e-03 3.5239968808e-02 1.1153519115e-01 2.5588953961e-01 S 2 1.000 1.2260860728e+01 4.9987076005e+00 3.9768730901e-01 2.4627849430e-01 S 1 1.000 1.1703108158e+00 1.0000000000e+00 S 1 1.000 4.6474740994e-01 1.0000000000e+00 S 1 1.000 1.8504536357e-01 1.0000000000e+00 S 1 1.000 7.0288026270e-02 1.0000000000e+00 P 4 1.000 6.3274954801e+01 1.4627049379e+01 4.4501223456e+00 1.5275799647e+00 6.0685103418e-03 4.1912575824e-02 1.6153841088e-01 3.5706951311e-01 P 1 1.000 5.2935117943e-01 4.4794207502e-01 P 1 1.000 1.7478421270e-01 2.4446069663e-01 P 1 1.000 5.1112745706e-02 1.0000000000e+00 D 1 1.000 2.3140000000e+00 1.0000000000e+00 D 1 1.000 6.4500000000e-01 1.0000000000e+00 D 1 1.000 1.4696477366e-01 1.0000000000e+00 F 1 1.000 1.4280000000e+00 1.0000000000e+00 10 S 6 1.000 1.9730800647e+04 2.9578958745e+03 6.7322133595e+02 1.9068249494e+02 6.2295441898e+01 2.2654161182e+01 2.1887984991e-04 1.6960708803e-03 8.7954603538e-03 3.5359382605e-02 1.1095789217e-01 2.4982972552e-01 S 2 1.000 8.9791477428e+00 3.6863002370e+00 4.0623896148e-01 2.4338217176e-01 S 1 1.000 8.4660076805e-01 1.0000000000e+00 S 1 1.000 3.3647133771e-01 1.0000000000e+00 S 1 1.000 1.3647653675e-01 1.0000000000e+00 S 1 1.000 6.8441605847e-02 1.0000000000e+00 P 4 1.000 4.9200380510e+01 1.1346790537e+01 3.4273972411e+00 1.1785525134e+00 5.5552416751e-03 3.8052379723e-02 1.4953671029e-01 3.4949305230e-01 P 1 1.000 4.1642204972e-01 4.5843153697e-01 P 1 1.000 1.4260826011e-01 2.4428771672e-01 D 1 1.000 1.6540000000e+00 1.0000000000e+00 D 1 1.000 4.6900000000e-01 1.0000000000e+00 D 1 1.000 1.2829642058e-01 1.0000000000e+00 F 1 1.000 1.0930000000e+00 1.0000000000e+00 11 S 6 1.000 1.9730800647e+04 2.9578958745e+03 6.7322133595e+02 1.9068249494e+02 6.2295441898e+01 2.2654161182e+01 2.1887984991e-04 1.6960708803e-03 8.7954603538e-03 3.5359382605e-02 1.1095789217e-01 2.4982972552e-01 S 2 1.000 8.9791477428e+00 3.6863002370e+00 4.0623896148e-01 2.4338217176e-01 S 1 1.000 8.4660076805e-01 1.0000000000e+00 S 1 1.000 3.3647133771e-01 1.0000000000e+00 S 1 1.000 1.3647653675e-01 1.0000000000e+00 S 1 1.000 6.8441605847e-02 1.0000000000e+00 P 4 1.000 4.9200380510e+01 1.1346790537e+01 3.4273972411e+00 1.1785525134e+00 5.5552416751e-03 3.8052379723e-02 1.4953671029e-01 3.4949305230e-01 P 1 1.000 4.1642204972e-01 4.5843153697e-01 P 1 1.000 1.4260826011e-01 2.4428771672e-01 D 1 1.000 1.6540000000e+00 1.0000000000e+00 D 1 1.000 4.6900000000e-01 1.0000000000e+00 D 1 1.000 1.2829642058e-01 1.0000000000e+00 F 1 1.000 1.0930000000e+00 1.0000000000e+00 12 S 6 1.000 1.3575349682e+04 2.0352333680e+03 4.6322562359e+02 1.3120019598e+02 4.2853015891e+01 1.5584185766e+01 2.2245814352e-04 1.7232738252e-03 8.9255715314e-03 3.5727984502e-02 1.1076259931e-01 2.4295627626e-01 S 2 1.000 6.2067138508e+00 2.5764896527e+00 4.1440263448e-01 2.3744968655e-01 S 1 1.000 5.7696339419e-01 1.0000000000e+00 S 1 1.000 2.2972831358e-01 1.0000000000e+00 S 1 1.000 9.5164440028e-02 1.0000000000e+00 P 4 1.000 3.4697232244e+01 7.9582622826e+00 2.3780826883e+00 8.1433208183e-01 5.3333657805e-03 3.5864109092e-02 1.4215873329e-01 3.4270471845e-01 P 1 1.000 2.8887547253e-01 4.6445822433e-01 P 1 1.000 1.0056823671e-01 2.4955789874e-01 D 1 1.000 1.0970000000e+00 1.0000000000e+00 D 1 1.000 3.1800000000e-01 1.0000000000e+00 F 1 1.000 7.6100000000e-01 1.0000000000e+00 13 S 6 1.000 1.3575349682e+04 2.0352333680e+03 4.6322562359e+02 1.3120019598e+02 4.2853015891e+01 1.5584185766e+01 2.2245814352e-04 1.7232738252e-03 8.9255715314e-03 3.5727984502e-02 1.1076259931e-01 2.4295627626e-01 S 2 1.000 6.2067138508e+00 2.5764896527e+00 4.1440263448e-01 2.3744968655e-01 S 1 1.000 5.7696339419e-01 1.0000000000e+00 S 1 1.000 2.2972831358e-01 1.0000000000e+00 S 1 1.000 9.5164440028e-02 1.0000000000e+00 P 4 1.000 3.4697232244e+01 7.9582622826e+00 2.3780826883e+00 8.1433208183e-01 5.3333657805e-03 3.5864109092e-02 1.4215873329e-01 3.4270471845e-01 P 1 1.000 2.8887547253e-01 4.6445822433e-01 P 1 1.000 1.0056823671e-01 2.4955789874e-01 D 1 1.000 1.0970000000e+00 1.0000000000e+00 D 1 1.000 3.1800000000e-01 1.0000000000e+00 F 1 1.000 7.6100000000e-01 1.0000000000e+00 14 S 6 1.000 1.3575349682e+04 2.0352333680e+03 4.6322562359e+02 1.3120019598e+02 4.2853015891e+01 1.5584185766e+01 2.2245814352e-04 1.7232738252e-03 8.9255715314e-03 3.5727984502e-02 1.1076259931e-01 2.4295627626e-01 S 2 1.000 6.2067138508e+00 2.5764896527e+00 4.1440263448e-01 2.3744968655e-01 S 1 1.000 5.7696339419e-01 1.0000000000e+00 S 1 1.000 2.2972831358e-01 1.0000000000e+00 S 1 1.000 9.5164440028e-02 1.0000000000e+00 P 4 1.000 3.4697232244e+01 7.9582622826e+00 2.3780826883e+00 8.1433208183e-01 5.3333657805e-03 3.5864109092e-02 1.4215873329e-01 3.4270471845e-01 P 1 1.000 2.8887547253e-01 4.6445822433e-01 P 1 1.000 1.0056823671e-01 2.4955789874e-01 D 1 1.000 1.0970000000e+00 1.0000000000e+00 D 1 1.000 3.1800000000e-01 1.0000000000e+00 F 1 1.000 7.6100000000e-01 1.0000000000e+00 15 S 6 1.000 1.3575349682e+04 2.0352333680e+03 4.6322562359e+02 1.3120019598e+02 4.2853015891e+01 1.5584185766e+01 2.2245814352e-04 1.7232738252e-03 8.9255715314e-03 3.5727984502e-02 1.1076259931e-01 2.4295627626e-01 S 2 1.000 6.2067138508e+00 2.5764896527e+00 4.1440263448e-01 2.3744968655e-01 S 1 1.000 5.7696339419e-01 1.0000000000e+00 S 1 1.000 2.2972831358e-01 1.0000000000e+00 S 1 1.000 9.5164440028e-02 1.0000000000e+00 P 4 1.000 3.4697232244e+01 7.9582622826e+00 2.3780826883e+00 8.1433208183e-01 5.3333657805e-03 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2.2245814352e-04 1.7232738252e-03 8.9255715314e-03 3.5727984502e-02 1.1076259931e-01 2.4295627626e-01 S 2 1.000 6.2067138508e+00 2.5764896527e+00 4.1440263448e-01 2.3744968655e-01 S 1 1.000 5.7696339419e-01 1.0000000000e+00 S 1 1.000 2.2972831358e-01 1.0000000000e+00 S 1 1.000 9.5164440028e-02 1.0000000000e+00 P 4 1.000 3.4697232244e+01 7.9582622826e+00 2.3780826883e+00 8.1433208183e-01 5.3333657805e-03 3.5864109092e-02 1.4215873329e-01 3.4270471845e-01 P 1 1.000 2.8887547253e-01 4.6445822433e-01 P 1 1.000 1.0056823671e-01 2.4955789874e-01 D 1 1.000 1.0970000000e+00 1.0000000000e+00 D 1 1.000 3.1800000000e-01 1.0000000000e+00 F 1 1.000 7.6100000000e-01 1.0000000000e+00 19 S 6 1.000 1.3575349682e+04 2.0352333680e+03 4.6322562359e+02 1.3120019598e+02 4.2853015891e+01 1.5584185766e+01 2.2245814352e-04 1.7232738252e-03 8.9255715314e-03 3.5727984502e-02 1.1076259931e-01 2.4295627626e-01 S 2 1.000 6.2067138508e+00 2.5764896527e+00 4.1440263448e-01 2.3744968655e-01 S 1 1.000 5.7696339419e-01 1.0000000000e+00 S 1 1.000 2.2972831358e-01 1.0000000000e+00 S 1 1.000 9.5164440028e-02 1.0000000000e+00 P 4 1.000 3.4697232244e+01 7.9582622826e+00 2.3780826883e+00 8.1433208183e-01 5.3333657805e-03 3.5864109092e-02 1.4215873329e-01 3.4270471845e-01 P 1 1.000 2.8887547253e-01 4.6445822433e-01 P 1 1.000 1.0056823671e-01 2.4955789874e-01 D 1 1.000 1.0970000000e+00 1.0000000000e+00 D 1 1.000 3.1800000000e-01 1.0000000000e+00 F 1 1.000 7.6100000000e-01 1.0000000000e+00 20 S 6 1.000 1.3575349682e+04 2.0352333680e+03 4.6322562359e+02 1.3120019598e+02 4.2853015891e+01 1.5584185766e+01 2.2245814352e-04 1.7232738252e-03 8.9255715314e-03 3.5727984502e-02 1.1076259931e-01 2.4295627626e-01 S 2 1.000 6.2067138508e+00 2.5764896527e+00 4.1440263448e-01 2.3744968655e-01 S 1 1.000 5.7696339419e-01 1.0000000000e+00 S 1 1.000 2.2972831358e-01 1.0000000000e+00 S 1 1.000 9.5164440028e-02 1.0000000000e+00 P 4 1.000 3.4697232244e+01 7.9582622826e+00 2.3780826883e+00 8.1433208183e-01 5.3333657805e-03 3.5864109092e-02 1.4215873329e-01 3.4270471845e-01 P 1 1.000 2.8887547253e-01 4.6445822433e-01 P 1 1.000 1.0056823671e-01 2.4955789874e-01 D 1 1.000 1.0970000000e+00 1.0000000000e+00 D 1 1.000 3.1800000000e-01 1.0000000000e+00 F 1 1.000 7.6100000000e-01 1.0000000000e+00 21 S 6 1.000 1.3575349682e+04 2.0352333680e+03 4.6322562359e+02 1.3120019598e+02 4.2853015891e+01 1.5584185766e+01 2.2245814352e-04 1.7232738252e-03 8.9255715314e-03 3.5727984502e-02 1.1076259931e-01 2.4295627626e-01 S 2 1.000 6.2067138508e+00 2.5764896527e+00 4.1440263448e-01 2.3744968655e-01 S 1 1.000 5.7696339419e-01 1.0000000000e+00 S 1 1.000 2.2972831358e-01 1.0000000000e+00 S 1 1.000 9.5164440028e-02 1.0000000000e+00 P 4 1.000 3.4697232244e+01 7.9582622826e+00 2.3780826883e+00 8.1433208183e-01 5.3333657805e-03 3.5864109092e-02 1.4215873329e-01 3.4270471845e-01 P 1 1.000 2.8887547253e-01 4.6445822433e-01 P 1 1.000 1.0056823671e-01 2.4955789874e-01 D 1 1.000 1.0970000000e+00 1.0000000000e+00 D 1 1.000 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1.0307241000e-01 1.0000000000e+00 P 1 1.000 8.0000000000e-01 1.0000000000e+00 30 S 3 1.000 3.4061341000e+01 5.1235746000e+00 1.1646626000e+00 6.0251978000e-03 4.5021094000e-02 2.0189726000e-01 S 1 1.000 3.2723041000e-01 1.0000000000e+00 S 1 1.000 1.0307241000e-01 1.0000000000e+00 P 1 1.000 8.0000000000e-01 1.0000000000e+00 31 S 3 1.000 3.4061341000e+01 5.1235746000e+00 1.1646626000e+00 6.0251978000e-03 4.5021094000e-02 2.0189726000e-01 S 1 1.000 3.2723041000e-01 1.0000000000e+00 S 1 1.000 1.0307241000e-01 1.0000000000e+00 P 1 1.000 8.0000000000e-01 1.0000000000e+00 32 S 3 1.000 3.4061341000e+01 5.1235746000e+00 1.1646626000e+00 6.0251978000e-03 4.5021094000e-02 2.0189726000e-01 S 1 1.000 3.2723041000e-01 1.0000000000e+00 S 1 1.000 1.0307241000e-01 1.0000000000e+00 P 1 1.000 8.0000000000e-01 1.0000000000e+00 33 S 3 1.000 3.4061341000e+01 5.1235746000e+00 1.1646626000e+00 6.0251978000e-03 4.5021094000e-02 2.0189726000e-01 S 1 1.000 3.2723041000e-01 1.0000000000e+00 S 1 1.000 1.0307241000e-01 1.0000000000e+00 P 1 1.000 8.0000000000e-01 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 8 No pseudopotential on this center. 9 8 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 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 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. 0.10000e-02 0.10000e-05 F IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 33 33 33 1.00e+00 60 F PCM SMD-Coulomb. 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2.405400 6.711251 1.477921 4.066814 2.410920 3.728758 2.426008 3.036374 4.522145 5.107422 0.000000 3.130983 3.704210 4.152956 1.303968 5.127693 5.200359 5.195986 1.239346 7.114035 2.463186 4.104155 3.091979 4.202254 3.726798 4.120223 4.097961 4.362746 1.519320 0.000000 3.273209 4.903697 3.058476 4.667572 2.370627 6.232137 3.970162 6.603042 2.404420 4.100810 1.476165 3.735479 2.417685 4.629862 5.210659 2.413550 2.990886 5.394249 5.496966 0.000000 3.155531 4.261559 3.573672 5.081363 1.300840 5.393936 5.058732 7.099271 1.239701 4.206836 2.466820 4.279524 3.153576 4.312531 4.545698 3.693262 4.001197 5.579279 5.896926 1.514717 0.000000 3.590596 4.585799 4.312554 2.881555 4.705631 5.657760 4.888547 3.381719 6.064062 2.098481 2.738840 1.098247 2.150942 3.363180 4.543805 2.837794 3.981964 2.444972 2.635452 4.158178 4.943149 0.000000 4.303925 4.624448 5.523570 4.205779 4.816086 4.973078 6.377363 4.576083 5.939972 2.134255 3.420224 1.101698 2.152705 2.607085 4.092659 4.087414 5.355799 2.819268 3.779625 4.541985 5.011309 1.770511 0.000000 3.577562 4.297892 4.561565 4.639801 2.963037 4.886954 5.654602 6.002661 3.501302 2.756812 2.089705 2.156619 1.098792 2.878219 3.985313 3.379849 4.535386 4.173134 4.896198 2.469826 2.729865 3.069188 2.504026 0.000000 4.327155 5.531724 4.654304 4.705048 4.251659 6.371032 5.022117 5.810569 4.639269 3.431891 2.132197 2.151393 1.102619 4.097593 5.359575 2.656976 4.134673 4.528799 4.913619 2.812876 3.824674 2.493664 2.478372 1.772938 0.000000 3.469107 2.943475 5.308727 4.592170 3.132488 2.828098 6.920191 5.678384 4.377877 2.112375 3.514923 2.603828 2.760912 1.100192 2.127489 4.832437 5.697164 3.369872 4.554676 4.077621 3.655588 3.662403 2.692558 2.147222 3.663681 0.000000 4.235544 3.231228 6.216104 4.620238 4.631696 2.637752 7.750621 4.987690 6.132364 2.138516 4.657314 2.852649 3.776301 1.101076 2.171676 5.701858 6.574544 2.608760 4.096089 5.564562 5.320319 3.681767 2.578584 3.532464 4.570715 1.780155 0.000000 3.438707 5.276307 2.937615 2.832086 4.551110 6.888620 2.840794 4.068362 5.678618 3.454183 2.118583 2.745712 2.642417 4.799365 5.667074 1.099315 2.130534 3.933054 3.383031 3.367150 4.541671 2.113690 3.667061 3.694622 2.781496 4.908669 5.438127 0.000000 4.251857 6.232411 3.239972 4.369369 4.584422 7.775611 2.624690 5.842020 4.989880 4.626519 2.140354 3.751429 2.875603 5.720634 6.597890 1.101220 2.170745 5.457123 5.084903 2.607116 4.084373 3.468448 4.563014 3.723811 2.632553 5.494582 6.447671 1.781384 0.000000 3.481898 2.669419 5.332076 2.900292 5.011700 3.408570 6.863838 2.838996 7.066604 2.117084 4.836170 3.352972 4.573209 2.511923 2.600061 5.410058 5.826670 1.099984 2.116349 6.048341 5.989055 3.528904 3.674766 4.839376 5.462062 3.589402 2.612395 4.910153 6.396352 0.000000 4.232036 4.054194 5.714898 3.250492 5.636260 4.587273 6.775734 2.630878 7.411611 2.135340 4.657925 2.538037 4.025814 2.867343 3.746631 5.035353 5.818070 1.100369 2.173260 6.019881 6.315459 2.468046 2.543343 4.494797 4.634823 3.752562 2.646159 4.313043 5.846163 1.778311 0.000000 3.587514 5.464118 2.668413 4.887138 2.894283 7.021381 3.298733 6.929773 2.818468 4.870145 2.115944 4.564617 3.346140 5.533181 5.972562 2.460368 2.529529 6.036141 5.888080 1.100362 2.104738 4.799527 5.457242 3.550114 3.642250 5.075609 6.508459 3.542980 2.543421 6.681655 6.729202 0.000000 4.276446 5.760259 4.060516 5.516723 3.239146 6.838491 4.587398 7.286363 2.635715 4.676560 2.136090 4.020267 2.532872 5.109438 5.880744 2.903980 3.755612 6.009705 6.220221 1.100114 2.169752 4.472511 4.633615 2.473500 2.528931 4.412207 5.925645 3.798204 2.709714 6.736561 6.484809 1.774619 0.000000 0.3515875 0.2939751 0.2150182 1 Closed 1 1 1 -1139.92325069919 -1140.36575165920 -0.442500960012 -1140.77770957875 -0.411957919552 -1140.78984014849 -0.012130569739 -1140.79495488580 -0.005114737308 -1140.79685925096 -0.001904365161 -1140.79754706265 -0.000687811688 -1140.79754706 7 1.106356860914e+03 -6.655198516057e+03 2.409155760699e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3932160000 LenX= 3930386188 LenY= 3929516632 Requested convergence on RMS density matrix=1.00D-04 within 180 cycles. Requested convergence on MAX density matrix=1.00D-02. Requested convergence on energy=1.00D-02. Virtual orbitals will be shifted by 1.000 hartree. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT7537.100S Sat Dec 2 17:21:54 2023 -20.53423 -20.53416 -20.53364 -15.61235 -15.60863 -11.37709 -11.37611 -11.37574 -11.37552 -11.27335 -11.27284 -11.27163 -11.27137 -11.26742 -11.26636 -2.59893 -1.58222 -1.57933 -1.56835 -1.41848 -1.41470 -1.41235 -1.41017 -1.31929 -1.31447 -1.31004 -1.30802 -1.27437 -1.25312 -1.04469 -1.01377 -1.01079 -0.94979 -0.89336 -0.82170 -0.77155 -0.76712 -0.76378 -0.75732 -0.71728 -0.69973 -0.69732 -0.68486 -0.68436 -0.66511 -0.65842 -0.64895 -0.64803 -0.63826 -0.63353 -0.63110 -0.61559 -0.60622 -0.59719 -0.58406 -0.58169 -0.56667 -0.55206 -0.55003 -0.52610 -0.51357 -0.50383 -0.49184 -0.48980 -0.47612 -0.46985 -0.46355 -0.45469 -0.45236 -0.45135 -0.44934 -0.44851 -0.44355 -0.44089 -0.43427 -0.42435 0.05753 0.07080 0.07165 0.07541 0.09220 0.10248 0.11247 0.11292 0.11940 0.12289 0.12517 0.12613 0.13545 0.13724 0.13823 0.14616 0.14710 0.15231 0.15611 0.15862 0.16631 0.16961 0.17006 0.17211 0.18089 0.18199 0.18611 0.19049 0.20405 0.20501 0.20795 0.21004 0.21635 0.22324 0.22996 0.23383 0.23491 0.24311 0.24350 0.25093 0.25273 0.26331 0.26494 0.26781 0.26863 0.27447 0.28844 0.28907 0.29021 0.29934 0.30157 0.30537 0.30913 0.32666 0.33042 0.33611 0.33918 0.34458 0.35125 0.35542 0.36007 0.36266 0.38237 0.38480 0.39096 0.39781 0.39944 0.40355 0.40901 0.41020 0.42147 0.42456 0.42959 0.43554 0.44168 0.45026 0.45130 0.45480 0.46281 0.47331 0.47361 0.47506 0.47765 0.47841 0.48558 0.48828 0.49233 0.49766 0.50168 0.50334 0.50840 0.51250 0.51476 0.51719 0.52514 0.52812 0.53106 0.53357 0.53807 0.54246 0.54805 0.54838 0.55481 0.55787 0.56040 0.56539 0.56839 0.57374 0.57513 0.58312 0.58477 0.59320 0.59836 0.59998 0.60237 0.60667 0.61641 0.61868 0.61982 0.62602 0.62922 0.63085 0.63782 0.64176 0.64695 0.64766 0.65278 0.65931 0.66597 0.67441 0.67621 0.68305 0.68988 0.69021 0.69256 0.69809 0.70167 0.70663 0.70832 0.71425 0.71989 0.72488 0.73003 0.73474 0.73783 0.74349 0.74664 0.75317 0.75551 0.76062 0.76412 0.77023 0.77530 0.78053 0.78509 0.79416 0.80219 0.81087 0.81314 0.81695 0.82674 0.82873 0.83633 0.84600 0.85433 0.86102 0.86418 0.86697 0.87476 0.87999 0.88634 0.89007 0.89639 0.89946 0.91737 0.92015 0.93229 0.93730 0.94383 0.94784 0.95808 0.96315 0.97083 0.97626 0.98969 0.99043 0.99580 0.99957 1.01333 1.01939 1.02414 1.02705 1.03263 1.04532 1.05232 1.06555 1.07116 1.07479 1.08344 1.08745 1.09333 1.10652 1.11069 1.11553 1.12127 1.12671 1.14146 1.14198 1.14590 1.15482 1.16485 1.16814 1.17231 1.18003 1.18803 1.19314 1.20313 1.20738 1.20954 1.21470 1.22277 1.22437 1.22952 1.24402 1.24687 1.24929 1.26238 1.27580 1.28240 1.28577 1.29723 1.29857 1.31428 1.32398 1.33146 1.33469 1.33946 1.35075 1.35388 1.36003 1.36523 1.37549 1.38225 1.38804 1.39022 1.39268 1.40636 1.41156 1.42097 1.42555 1.44179 1.44460 1.46237 1.46615 1.47062 1.47391 1.48308 1.48965 1.49563 1.50193 1.50850 1.52466 1.52482 1.53898 1.55097 1.55128 1.56546 1.56587 1.58713 1.59291 1.59981 1.60156 1.61132 1.62454 1.62734 1.63829 1.65024 1.65851 1.66256 1.67419 1.68708 1.69929 1.72605 1.73503 1.74014 1.77367 1.78150 1.78501 1.79095 1.80013 1.82862 1.83638 1.84502 1.86180 1.86790 1.88160 1.88627 1.91673 1.93138 1.93241 1.94816 1.95086 1.96984 1.98160 1.99084 1.99440 2.00373 2.00646 2.01579 2.02339 2.02820 2.03768 2.04278 2.04543 2.05464 2.06356 2.07287 2.07713 2.08165 2.08907 2.09223 2.09415 2.10871 2.11202 2.12259 2.13165 2.14897 2.17065 2.18026 2.18206 2.18593 2.20410 2.21918 2.22290 2.24011 2.25221 2.26641 2.27424 2.29621 2.29902 2.30529 2.32371 2.32523 2.34006 2.35059 2.35745 2.36762 2.37277 2.38286 2.39061 2.39843 2.41462 2.42064 2.42689 2.43202 2.43943 2.44925 2.45926 2.47633 2.48202 2.50378 2.50903 2.51911 2.52260 2.53906 2.54615 2.55670 2.57392 2.58018 2.59126 2.60457 2.60689 2.62248 2.62712 2.63337 2.63718 2.64375 2.65590 2.67066 2.67690 2.69610 2.69828 2.70256 2.71081 2.71864 2.72063 2.73703 2.74214 2.74626 2.75811 2.76617 2.77391 2.79867 2.80440 2.81898 2.82075 2.83457 2.83686 2.84315 2.84817 2.85489 2.86895 2.89473 2.91909 2.92722 2.94205 2.95831 2.96970 2.97245 2.99300 3.00728 3.01951 3.02981 3.03254 3.05663 3.06330 3.06837 3.07883 3.09180 3.09634 3.10182 3.10799 3.11359 3.11847 3.12218 3.13091 3.14100 3.14177 3.16566 3.17202 3.17478 3.18516 3.22309 3.22361 3.26852 3.28838 3.29303 3.31278 3.32390 3.34092 3.35465 3.35865 3.36384 3.37119 3.37676 3.38342 3.38635 3.39519 3.40377 3.40926 3.43021 3.43928 3.44273 3.44791 3.46586 3.47057 3.47406 3.48113 3.49144 3.50272 3.50711 3.51006 3.52209 3.52733 3.53691 3.54471 3.55325 3.56530 3.56723 3.57738 3.58403 3.59108 3.59219 3.60234 3.60519 3.62470 3.63605 3.64197 3.65883 3.66199 3.66864 3.67057 3.67542 3.68750 3.71495 3.72875 3.73163 3.73489 3.73832 3.75640 3.75679 3.76255 3.76963 3.77792 3.78147 3.78974 3.79954 3.80160 3.80737 3.80961 3.81726 3.82056 3.82933 3.83509 3.84684 3.84765 3.86346 3.87051 3.88063 3.88643 3.88951 3.91132 3.91936 3.92283 3.92748 3.94185 3.94321 3.94653 3.95628 3.95853 3.96282 3.96843 3.97967 3.98863 4.00732 4.01857 4.03363 4.04084 4.07366 4.08696 4.09769 4.10463 4.10950 4.11987 4.13546 4.14400 4.15493 4.17779 4.21612 4.22232 4.23504 4.24852 4.25787 4.27536 4.29377 4.32448 4.33648 4.35269 4.36400 4.38027 4.39264 4.39630 4.40140 4.43033 4.44127 4.44842 4.46901 4.52510 4.54808 4.55409 4.56984 4.60078 4.61610 4.63580 4.66322 4.70586 4.72786 4.75136 4.75539 4.81949 4.82702 4.87658 4.88529 4.90283 4.91244 4.93898 4.96124 4.98141 5.01260 5.04711 5.09454 5.09798 5.10200 5.11536 5.14844 5.15703 5.16187 5.17457 5.18091 5.21411 5.27485 5.28405 5.29812 5.32844 5.33581 5.48671 5.49153 5.50688 5.52447 5.61470 5.61847 5.62275 5.62582 5.64086 5.64661 5.64802 5.65089 5.65229 5.66195 5.66364 5.67093 5.68137 5.69031 5.69241 5.69591 5.71743 5.72820 5.76794 5.77227 5.78640 5.79458 5.80829 5.82732 5.82758 5.84941 5.85754 5.89043 5.90846 5.95910 5.97787 5.98190 5.99010 5.99277 6.00037 6.00946 6.01368 6.02587 6.02992 6.04203 6.07827 6.08455 6.09241 6.09555 6.24709 6.26640 6.27638 6.28366 6.32848 6.33388 6.36083 6.37875 6.44115 6.45250 6.52299 6.52514 6.53705 6.54046 6.63370 6.63662 6.64125 6.64389 6.72379 6.73040 6.74402 6.74879 6.93632 6.93813 6.94648 6.95040 7.00260 7.00995 7.01234 7.01733 7.08259 7.08300 7.09159 7.09958 7.10203 7.10298 7.12415 7.13812 7.17379 7.20712 7.21550 7.24148 7.29342 7.29952 7.31170 7.32138 7.33223 7.34347 7.34440 7.34871 7.40127 7.40329 7.42175 7.42730 7.59145 7.60196 7.60550 7.61447 7.70245 7.70866 7.72114 7.72908 7.73058 7.74792 7.75636 7.77456 7.79481 7.81963 7.83240 7.84805 19.97536 23.76462 23.77746 23.79580 23.82089 23.86950 23.92224 24.57168 24.59053 24.61256 24.63321 34.19901 34.24984 45.65458 45.66556 45.68808 45.71099 45.75200 45.76817 45.81294 45.84386 71.11299 Mulliken charges: 1 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 Zr O O O O O O O O N N C C C C C C C C C C H H H H H H H H H H H H 2.690153 -0.831979 -0.815416 -0.792041 -0.820019 -0.777872 -0.783784 -0.776783 -0.779597 0.213144 0.237258 -0.272372 -0.263869 -0.246369 0.669079 -0.205017 0.657466 -0.221211 0.633432 -0.247443 0.646373 0.171210 0.167370 0.168383 0.163489 0.175037 0.183827 0.167991 0.181861 0.168278 0.187623 0.163938 0.187860 -0.00000 0.3831 -7.1870 -0.6794 7.2292 -197.4173 -119.8191 -229.3373 -20.3421 -18.7806 9.0573 -15.2260 62.3721 -47.1461 -20.3421 -18.7806 9.0573 36.8612 -40.1604 -23.7136 -47.9946 -96.7806 11.1713 -20.3287 -52.0363 -7.9605 -30.8056 -4296.9520 -1104.2674 -3997.1763 -462.7148 -554.3058 -333.1799 88.5211 343.6120 338.9496 -814.5742 -1386.2745 -711.1211 -47.9477 -42.0626 -246.7556 GINC-C68-9 MARCOF 2023-12-02T00:00:00.000+01:00 0 Step 1 - PBEPBE-GD3MBJ-SMDwater_def2-TZVP-TZVPD-SDD 0 1 Version=ES64L-G16RevC.01 HF=-1140.7975471 RMSD=3.350e-05 Dipole=0.15074,-2.8275958,-0.2672907 Quadrupole=-11.3201681,46.3721419,-35.0519738,-15.123843,-13.9629341,6.7338676 PG=C01 [X(C10H12N2O8Zr1)] 0 -0.2403 1.1292 0.11 0 -2.3684 0.9804 -0.5187 0 1.7533 1.8589 0.7753 0 -0.3193 0.4443 2.2107 0 0.2432 1.113 -2.036 0 -3.9119 -0.1223 -1.7291 0 3.6648 1.3876 1.8638 0 -1.3165 -0.7437 3.837 0 1.642 0.8681 -3.775 0 -1.1162 -1.1654 0.2694 0 1.6159 -0.4629 -0.4234 0 -0.0152 -2.1685 0.284 0 1.0701 -1.8126 -0.6989 0 -2.0335 -1.3518 -0.8693 0 -2.8627 -0.0925 -1.0701 0 2.5161 -0.4051 0.7433 0 2.6921 1.0479 1.1718 0 -1.8525 -1.2523 1.5479 0 -1.1156 -0.495 2.6396 0 2.3171 0.0426 -1.62 0 1.3501 0.7017 -2.5817 0 0.3891 -2.1978 1.3047 0 -0.4157 -3.1709 0.0637 0 0.6775 -1.8015 -1.7251 0 1.8748 -2.5656 -0.664 0 -1.4491 -1.5113 -1.7877 0 -2.6831 -2.2289 -0.7241 0 2.0684 -0.9461 1.5891 0 3.4934 -0.8625 0.5234 0 -2.8364 -0.7726 1.4393 0 -2.0188 -2.3011 1.8363 0 3.0337 0.8236 -1.3245 0 2.886 -0.7582 -2.1153 Gaussian 16 2-Dec-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RPBEPBE Gen SP #P #PBEPBE/CHKBASIS # GEOM=CHECK # GUESS=READ # NOSYMM # INT=ULTRAFINE #EMPIRICALDISPERSION=GD3BJ # IOP(3/174=1000000,3/175=358940,3/177=12092,3/178=5938951) # SCRF=(SMD,SOLVENT=WATER) # SCF=(VSHIFT=500,NOSYM,NOVARACC,MAXCYCLE=200) # 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 0 367.3395999999999 AuxInfo=1/0/N:12,13,14,18,16,20,15,19,17,21,10,11,2,6,4,8,3,7,5,9;1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14,15,16,17,18,19,20);/CRV:7.3,8.3,9.3,10.3,13-1,14.1,15-1,16.1,17-1,18.1,19-1,20.1;/rA:33ZrOOOOO1O1O1O1N4NCCCC3CC3CC3CC3HHHHHHHHHHHH/rB:s1;s1;s1;s1;;;;;s1;;s10;s11s12;s10;s2s6s14;s11;s3s7s16;s10;s4s8s18;s11;s5s9s20;s12;s12;s13;s13;s14;s14;s16;s16;s18;s18;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; NPROCSHARED=32 LINDAWORKERS=cib68-9:1,cib68-10:1,cib68-11:1,cib69-1:1 MEM=30000MB CHK=Zr-EDTA_conf3 #P # PBEPBE/CHKBASIS # GEOM=CHECK # GUESS=READ # NOSYMM # INT=ULTRAFIN 1/29=2,38=1,172=1/1 2/12=2,15=1,40=1/2 3/5=7,6=2,11=2,14=-4,25=1,30=1,67=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=2,7=200,10=500,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Step 2 - PBEPBE-GD3MBJ-SMDwater_def2-TZVP-TZVPD-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 90 16 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 89.9043000 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 192.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 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 (Enter /cluster/software/Gaussian/g16_C.01/l101.exe) Grimme-D3(BJ) -0.0783749130 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.224009 0.000000 2.224753 4.408470 0.000000 2.210943 3.454828 2.890871 0.000000 2.199852 3.023282 3.277221 4.335669 0.000000 4.292923 2.250202 6.503204 5.361887 4.345689 0.000000 4.288635 6.499355 2.249620 4.108918 5.195305 8.520276 0.000000 4.307724 4.801160 5.056798 2.247355 6.353907 6.172820 5.766221 0.000000 4.324864 5.167147 4.658251 6.313074 2.245159 6.001034 6.013124 8.324252 0.000000 2.461260 2.606447 4.199566 2.644774 3.514818 3.591378 5.649591 3.598016 5.300940 0.000000 2.502954 4.238731 2.616585 3.392122 2.639743 5.690117 3.585195 5.179655 3.606309 2.904797 0.000000 3.309950 4.012163 4.425937 3.260579 4.027085 4.839812 5.355746 4.043173 5.333173 1.489505 2.463732 0.000000 3.320490 4.433577 4.014965 3.935709 3.321255 5.360853 4.851925 5.235723 4.120147 2.477172 1.481718 1.506862 0.000000 3.214025 2.382065 5.230025 3.956116 3.552434 2.404020 6.888016 4.799285 5.184626 1.474050 3.782471 2.463866 3.142245 0.000000 3.124447 1.303644 5.340498 4.185772 3.468834 1.239351 7.307990 5.185984 5.341494 2.448599 4.540184 3.775132 4.308532 1.521095 0.000000 3.217590 5.231691 2.389264 3.303670 3.898103 6.892889 2.405994 4.937049 4.774948 3.741155 1.474751 3.118977 2.480305 4.918900 5.684860 0.000000 3.119775 5.335823 1.302413 3.242249 4.036252 7.307353 1.241131 5.136341 5.060224 4.496240 2.446505 4.296847 3.783234 5.679432 6.097740 1.525056 0.000000 3.215321 3.085764 4.824756 2.380852 4.778173 4.031967 6.124497 2.405400 6.711251 1.477921 4.066814 2.410920 3.728758 2.426008 3.036374 4.522145 5.107422 0.000000 3.130983 3.704210 4.152956 1.303968 5.127693 5.200359 5.195986 1.239346 7.114035 2.463186 4.104155 3.091979 4.202254 3.726798 4.120223 4.097961 4.362746 1.519320 0.000000 3.273209 4.903697 3.058476 4.667572 2.370627 6.232137 3.970162 6.603042 2.404420 4.100810 1.476165 3.735479 2.417685 4.629862 5.210659 2.413550 2.990886 5.394249 5.496966 0.000000 3.155531 4.261559 3.573672 5.081363 1.300840 5.393936 5.058732 7.099271 1.239701 4.206836 2.466820 4.279524 3.153576 4.312531 4.545698 3.693262 4.001197 5.579279 5.896926 1.514717 0.000000 3.590596 4.585799 4.312554 2.881555 4.705631 5.657760 4.888547 3.381719 6.064062 2.098481 2.738840 1.098247 2.150942 3.363180 4.543805 2.837794 3.981964 2.444972 2.635452 4.158178 4.943149 0.000000 4.303925 4.624448 5.523570 4.205779 4.816086 4.973078 6.377363 4.576083 5.939972 2.134255 3.420224 1.101698 2.152705 2.607085 4.092659 4.087414 5.355799 2.819268 3.779625 4.541985 5.011309 1.770511 0.000000 3.577562 4.297892 4.561565 4.639801 2.963037 4.886954 5.654602 6.002661 3.501302 2.756812 2.089705 2.156619 1.098792 2.878219 3.985313 3.379849 4.535386 4.173134 4.896198 2.469826 2.729865 3.069188 2.504026 0.000000 4.327155 5.531724 4.654304 4.705048 4.251659 6.371032 5.022117 5.810569 4.639269 3.431891 2.132197 2.151393 1.102619 4.097593 5.359575 2.656976 4.134673 4.528799 4.913619 2.812876 3.824674 2.493664 2.478372 1.772938 0.000000 3.469107 2.943475 5.308727 4.592170 3.132488 2.828098 6.920191 5.678384 4.377877 2.112375 3.514923 2.603828 2.760912 1.100192 2.127489 4.832437 5.697164 3.369872 4.554676 4.077621 3.655588 3.662403 2.692558 2.147222 3.663681 0.000000 4.235544 3.231228 6.216104 4.620238 4.631696 2.637752 7.750621 4.987690 6.132364 2.138516 4.657314 2.852649 3.776301 1.101076 2.171676 5.701858 6.574544 2.608760 4.096089 5.564562 5.320319 3.681767 2.578584 3.532464 4.570715 1.780155 0.000000 3.438707 5.276307 2.937615 2.832086 4.551110 6.888620 2.840794 4.068362 5.678618 3.454183 2.118583 2.745712 2.642417 4.799365 5.667074 1.099315 2.130534 3.933054 3.383031 3.367150 4.541671 2.113690 3.667061 3.694622 2.781496 4.908669 5.438127 0.000000 4.251857 6.232411 3.239972 4.369369 4.584422 7.775611 2.624690 5.842020 4.989880 4.626519 2.140354 3.751429 2.875603 5.720634 6.597890 1.101220 2.170745 5.457123 5.084903 2.607116 4.084373 3.468448 4.563014 3.723811 2.632553 5.494582 6.447671 1.781384 0.000000 3.481898 2.669419 5.332076 2.900292 5.011700 3.408570 6.863838 2.838996 7.066604 2.117084 4.836170 3.352972 4.573209 2.511923 2.600061 5.410058 5.826670 1.099984 2.116349 6.048341 5.989055 3.528904 3.674766 4.839376 5.462062 3.589402 2.612395 4.910153 6.396352 0.000000 4.232036 4.054194 5.714898 3.250492 5.636260 4.587273 6.775734 2.630878 7.411611 2.135340 4.657925 2.538037 4.025814 2.867343 3.746631 5.035353 5.818070 1.100369 2.173260 6.019881 6.315459 2.468046 2.543343 4.494797 4.634823 3.752562 2.646159 4.313043 5.846163 1.778311 0.000000 3.587514 5.464118 2.668413 4.887138 2.894283 7.021381 3.298733 6.929773 2.818468 4.870145 2.115944 4.564617 3.346140 5.533181 5.972562 2.460368 2.529529 6.036141 5.888080 1.100362 2.104738 4.799527 5.457242 3.550114 3.642250 5.075609 6.508459 3.542980 2.543421 6.681655 6.729202 0.000000 4.276446 5.760259 4.060516 5.516723 3.239146 6.838491 4.587398 7.286363 2.635715 4.676560 2.136090 4.020267 2.532872 5.109438 5.880744 2.903980 3.755612 6.009705 6.220221 1.100114 2.169752 4.472511 4.633615 2.473500 2.528931 4.412207 5.925645 3.798204 2.709714 6.736561 6.484809 1.774619 0.000000 0.3515875 0.2939751 0.2150182 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. 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= 926 926 926 926 926 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1146.00544094965 -1146.06844465427 -0.063003704625 -1146.25509214364 -0.186647489364 -1146.26015775185 -0.005065608211 -1146.26146105266 -0.001303300814 -1146.26185709219 -0.000396039526 -1146.26197050214 -0.000113409958 -1146.26201627563 -0.000045773482 -1146.26203467571 -0.000018400083 -1146.26204178474 -0.000007109026 -1146.26204527939 -0.000003494658 -1146.26204699242 -0.000001713023 -1146.26204780994 -0.000000817518 -1146.26204819698 -0.000000387040 -1146.26204839083 -0.000000193856 -1146.26204849007 -0.000000099237 -1146.26204854242 -0.000000052355 -1146.26204857042 -0.000000027994 -1146.26204858532 -0.000000014906 -1146.26204859312 -0.000000007801 -1146.26204859726 -0.000000004135 -1146.26204859947 -0.000000002209 -1146.26204860063 -0.000000001163 -1146.26204860124 -0.000000000603 -1146.26204860163 -0.000000000391 -1146.26204860183 -0.000000000203 -1146.26204860 26 1.108927839086e+03 -6.660961413908e+03 2.406961553752e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3932160000 LenX= 3930386188 LenY= 3929516632 Requested convergence on RMS density matrix=1.00D-08 within 200 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. Virtual orbitals will be shifted by 0.500 hartree. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT15158.300S Sat Dec 2 17:29:53 2023 -18.73125 -18.73063 -18.73010 -14.04409 -14.04132 -9.99975 -9.99869 -9.99827 -9.99791 -9.92384 -9.92316 -9.92250 -9.92245 -9.92202 -9.92200 -2.02336 -1.20622 -1.20458 -1.20067 -0.98079 -0.97772 -0.97679 -0.97478 -0.90173 -0.89504 -0.89457 -0.89156 -0.88238 -0.86767 -0.71127 -0.68459 -0.68169 -0.63849 -0.59358 -0.54541 -0.50332 -0.50078 -0.49179 -0.49019 -0.47198 -0.46374 -0.45577 -0.45131 -0.44109 -0.43046 -0.41742 -0.41529 -0.41079 -0.40684 -0.40129 -0.39970 -0.39349 -0.38653 -0.38372 -0.37617 -0.37150 -0.36282 -0.34828 -0.34661 -0.33328 -0.32313 -0.31620 -0.28016 -0.27098 -0.26831 -0.26600 -0.26370 -0.26303 -0.26052 -0.25777 -0.25615 -0.24949 -0.23277 -0.23128 -0.22992 -0.22924 -0.07560 -0.07157 -0.04428 -0.04244 -0.03715 -0.03130 -0.01535 -0.01254 -0.00627 0.00794 0.01011 0.01768 0.02255 0.03814 0.03914 0.04137 0.04665 0.04868 0.05082 0.05516 0.06117 0.06715 0.07135 0.07208 0.07549 0.07669 0.08197 0.09063 0.09884 0.10062 0.10336 0.10624 0.10730 0.10951 0.11160 0.11487 0.12121 0.12443 0.13358 0.13396 0.13662 0.13993 0.14688 0.14819 0.15378 0.15510 0.15704 0.16467 0.16583 0.17118 0.17158 0.17956 0.18126 0.18605 0.19083 0.19220 0.20084 0.20611 0.21375 0.21559 0.21799 0.22324 0.23175 0.23337 0.23924 0.24006 0.24703 0.25199 0.25674 0.26638 0.27004 0.27370 0.27885 0.28436 0.28852 0.29210 0.29555 0.29855 0.30177 0.30457 0.31021 0.31243 0.31946 0.32594 0.33133 0.33514 0.33861 0.34131 0.34172 0.34528 0.35000 0.35310 0.35457 0.35536 0.36064 0.36535 0.36573 0.36785 0.37066 0.37528 0.37805 0.38084 0.38522 0.38968 0.39283 0.39644 0.39692 0.40223 0.40486 0.40733 0.40974 0.41083 0.41724 0.41929 0.42139 0.42646 0.42666 0.43261 0.43705 0.44041 0.44488 0.45433 0.45805 0.46117 0.46256 0.46399 0.47211 0.47495 0.47756 0.47850 0.48336 0.48797 0.49756 0.49955 0.50067 0.50159 0.50429 0.50934 0.51513 0.52118 0.53114 0.53289 0.53573 0.54194 0.54930 0.55415 0.55815 0.56280 0.56421 0.56561 0.57512 0.58363 0.58984 0.59096 0.59360 0.60016 0.60700 0.60922 0.61795 0.62134 0.62682 0.63291 0.64267 0.64741 0.65001 0.65341 0.65614 0.65862 0.66705 0.67000 0.67392 0.68246 0.68908 0.69982 0.70962 0.71667 0.72036 0.72559 0.73261 0.74271 0.74447 0.75072 0.76338 0.76509 0.77108 0.77329 0.77581 0.78568 0.79140 0.79499 0.80614 0.80745 0.81911 0.82311 0.83510 0.84482 0.84767 0.85400 0.85866 0.86528 0.86596 0.87312 0.87811 0.88181 0.89095 0.89743 0.90397 0.91351 0.91823 0.92397 0.92635 0.93344 0.93552 0.94225 0.95312 0.95770 0.96099 0.96969 0.97143 0.98074 0.98537 0.98898 0.99275 0.99808 1.00740 1.01396 1.01564 1.02735 1.03497 1.04036 1.04398 1.04707 1.05592 1.07003 1.07509 1.07858 1.08391 1.09577 1.09951 1.10397 1.11228 1.11664 1.12420 1.12852 1.13109 1.13543 1.14217 1.14351 1.15627 1.15862 1.17265 1.18677 1.18883 1.19474 1.20242 1.20599 1.20743 1.21403 1.21952 1.23019 1.23996 1.24253 1.24786 1.27069 1.27322 1.27376 1.28451 1.29201 1.29647 1.30809 1.31048 1.32192 1.32632 1.33786 1.34702 1.35650 1.35921 1.36745 1.37342 1.38717 1.39410 1.41492 1.41947 1.42521 1.43141 1.45663 1.46451 1.46601 1.47599 1.48255 1.51300 1.52094 1.52863 1.53441 1.54492 1.55024 1.56907 1.58667 1.59068 1.60678 1.61143 1.62357 1.62927 1.63891 1.65035 1.65793 1.66091 1.66799 1.66871 1.67695 1.68402 1.69003 1.69910 1.70175 1.71350 1.72715 1.73085 1.73732 1.74119 1.74658 1.74961 1.75276 1.76199 1.76881 1.77494 1.78695 1.80692 1.82092 1.83282 1.83745 1.85077 1.86398 1.86776 1.88001 1.88718 1.89859 1.91636 1.92296 1.94038 1.94733 1.95286 1.96211 1.96551 1.98225 1.99695 1.99752 2.01040 2.01139 2.02423 2.03079 2.03455 2.04859 2.05829 2.06987 2.07015 2.07700 2.08662 2.09179 2.10974 2.12146 2.12952 2.14402 2.15250 2.15942 2.16526 2.17022 2.18781 2.19880 2.20519 2.21673 2.22571 2.23332 2.23622 2.24258 2.24731 2.25555 2.26115 2.27903 2.29066 2.29556 2.30023 2.30850 2.31393 2.32029 2.33127 2.33839 2.34360 2.35144 2.36491 2.38104 2.38786 2.39211 2.40583 2.41741 2.42428 2.42768 2.43714 2.44125 2.44705 2.45050 2.45673 2.48559 2.49797 2.51993 2.54033 2.54371 2.56547 2.56912 2.57607 2.59253 2.61328 2.62326 2.63080 2.63306 2.64361 2.65513 2.66462 2.67350 2.68534 2.68951 2.69632 2.70796 2.71007 2.71226 2.71627 2.72185 2.72988 2.73548 2.74753 2.75227 2.76662 2.77599 2.80428 2.81681 2.83763 2.84988 2.85301 2.86605 2.87371 2.89110 2.90364 2.91415 2.92252 2.92664 2.94253 2.94836 2.96327 2.96420 2.97785 2.98065 2.99970 3.00675 3.01396 3.02249 3.03346 3.03628 3.04637 3.04861 3.06115 3.06436 3.07397 3.08049 3.08509 3.09205 3.10751 3.11257 3.12000 3.13035 3.13332 3.14503 3.15124 3.15319 3.15884 3.16113 3.17503 3.18759 3.19337 3.20173 3.20866 3.20925 3.22784 3.23538 3.24452 3.24807 3.26364 3.27240 3.28395 3.28517 3.29622 3.30124 3.30295 3.31558 3.32162 3.32428 3.34122 3.34221 3.35238 3.35600 3.36926 3.37104 3.37623 3.38118 3.38810 3.38961 3.39411 3.40880 3.41423 3.42500 3.43550 3.44236 3.44841 3.45592 3.46398 3.46826 3.47426 3.47728 3.48332 3.50561 3.50877 3.51621 3.52190 3.52587 3.53150 3.54495 3.55694 3.56474 3.58233 3.59800 3.61743 3.62693 3.64458 3.65851 3.66384 3.67265 3.68015 3.68995 3.70385 3.72335 3.74792 3.77887 3.79113 3.79603 3.80710 3.83725 3.84944 3.88770 3.88983 3.90171 3.92117 3.92973 3.94079 3.94176 3.95266 3.97302 3.97771 3.98444 4.02097 4.06013 4.08072 4.09127 4.09996 4.12853 4.14857 4.16433 4.19879 4.24173 4.25489 4.28575 4.29106 4.34022 4.35633 4.40362 4.41254 4.43326 4.44521 4.45816 4.47358 4.49680 4.52389 4.55541 4.58813 4.59217 4.59643 4.61102 4.64654 4.65461 4.66246 4.67342 4.68395 4.72138 4.79440 4.80467 4.81247 4.83591 4.84824 4.97294 4.97617 4.98620 5.01030 5.04756 5.05138 5.05794 5.06030 5.07463 5.08127 5.08386 5.08651 5.08899 5.09769 5.09897 5.10605 5.11718 5.12544 5.12613 5.13150 5.17876 5.18599 5.20727 5.21300 5.22214 5.23350 5.25980 5.28282 5.28685 5.31316 5.31448 5.34741 5.36762 5.39537 5.40720 5.41375 5.41959 5.42912 5.43967 5.44725 5.45140 5.45677 5.46627 5.49358 5.50387 5.51140 5.52165 5.52411 5.69229 5.70485 5.70669 5.71162 5.76023 5.76665 5.79503 5.82561 5.89579 5.90323 5.93166 5.93385 5.94467 5.94776 6.03276 6.03564 6.04443 6.04660 6.12167 6.12858 6.13933 6.14412 6.31551 6.31874 6.32574 6.32950 6.34327 6.35085 6.35558 6.36061 6.42444 6.42490 6.43307 6.44167 6.44404 6.44445 6.46747 6.48117 6.51316 6.54590 6.55576 6.58133 6.64657 6.65294 6.66444 6.67466 6.68514 6.69440 6.69700 6.70184 6.75345 6.75576 6.77282 6.77777 6.95851 6.97128 6.97431 6.98256 7.05177 7.05808 7.06664 7.07624 7.07884 7.09504 7.10362 7.11750 7.13672 7.16123 7.17175 7.18873 19.59560 22.39357 22.40640 22.42470 22.44961 22.49653 22.54772 23.21291 23.23160 23.25319 23.27398 32.51820 32.56788 43.68259 43.69374 43.71538 43.73844 43.77683 43.79222 43.83484 43.86509 70.90423 Mulliken charges: 1 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 Zr O O O O O O O O N N C C C C C C C C C C H H H H H H H H H H H H 2.252372 -0.671835 -0.650757 -0.620078 -0.649661 -0.612269 -0.620158 -0.609984 -0.612191 0.098680 0.115140 -0.205981 -0.194011 -0.198531 0.461875 -0.157565 0.451393 -0.168021 0.415237 -0.188138 0.427212 0.166492 0.147167 0.161044 0.143043 0.161335 0.168315 0.157433 0.166127 0.160615 0.173786 0.158140 0.173772 -0.00000 0.4490 -6.7429 -0.6893 6.7929 -191.2089 -120.4176 -219.0356 -18.5201 -17.1487 8.1042 -14.3216 56.4698 -42.1482 -18.5201 -17.1487 8.1042 29.8356 -38.8138 -21.9078 -42.9758 -86.6805 9.8799 -19.2377 -46.5685 -7.8243 -27.9600 -4213.4521 -1125.0948 -3868.2839 -444.2169 -499.8211 -329.1805 88.5937 308.6701 313.9344 -813.5010 -1351.9799 -708.8239 -39.4623 -39.4962 -231.8107 GINC-C68-9 MARCOF 2023-12-02T00:00:00.000+01:00 0 Step 2 - PBEPBE-GD3MBJ-SMDwater_def2-TZVP-TZVPD-SDD 0 1 Version=ES64L-G16RevC.01 HF=-1146.2620486 RMSD=8.871e-09 Dipole=0.1766695,-2.6528515,-0.2712006 Quadrupole=-10.6477284,41.983891,-31.3361626,-13.7692337,-12.7496155,6.0252577 PG=C01 [X(C10H12N2O8Zr1)] 0 -0.2403 1.1292 0.11 0 -2.3684 0.9804 -0.5187 0 1.7533 1.8589 0.7753 0 -0.3193 0.4443 2.2107 0 0.2432 1.113 -2.036 0 -3.9119 -0.1223 -1.7291 0 3.6648 1.3876 1.8638 0 -1.3165 -0.7437 3.837 0 1.642 0.8681 -3.775 0 -1.1162 -1.1654 0.2694 0 1.6159 -0.4629 -0.4234 0 -0.0152 -2.1685 0.284 0 1.0701 -1.8126 -0.6989 0 -2.0335 -1.3518 -0.8693 0 -2.8627 -0.0925 -1.0701 0 2.5161 -0.4051 0.7433 0 2.6921 1.0479 1.1718 0 -1.8525 -1.2523 1.5479 0 -1.1156 -0.495 2.6396 0 2.3171 0.0426 -1.62 0 1.3501 0.7017 -2.5817 0 0.3891 -2.1978 1.3047 0 -0.4157 -3.1709 0.0637 0 0.6775 -1.8015 -1.7251 0 1.8748 -2.5656 -0.664 0 -1.4491 -1.5113 -1.7877 0 -2.6831 -2.2289 -0.7241 0 2.0684 -0.9461 1.5891 0 3.4934 -0.8625 0.5234 0 -2.8364 -0.7726 1.4393 0 -2.0188 -2.3011 1.8363 0 3.0337 0.8236 -1.3245 0 2.886 -0.7582 -2.1153 Gaussian 16 2-Dec-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RPBEPBE Gen Stability #P # PBEPBE/CHKBASIS # GEOM=CHECK # GUESS=READ # NOSYMM # 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=250) # STABLE=(OPT,RRHF) 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 0 367.3395999999999 AuxInfo=1/0/N:12,13,14,18,16,20,15,19,17,21,10,11,2,6,4,8,3,7,5,9;1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14,15,16,17,18,19,20);/CRV:7.3,8.3,9.3,10.3,13-1,14.1,15-1,16.1,17-1,18.1,19-1,20.1;/rA:33ZrOOOOO1O1O1O1N4NCCCC3CC3CC3CC3HHHHHHHHHHHH/rB:s1;s1;s1;s1;;;;;s1;;s10;s11s12;s10;s2s6s14;s11;s3s7s16;s10;s4s8s18;s11;s5s9s20;s12;s12;s13;s13;s14;s14;s16;s16;s18;s18;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; NPROCSHARED=32 LINDAWORKERS=cib68-9:1,cib68-10:1,cib68-11:1,cib69-1:1 MEM=30000MB CHK=Zr-EDTA_conf3 #P # PBEPBE/CHKBASIS # GEOM=CHECK # GUESS=READ # NOSYMM # INT=ULTRAFIN 1/29=2,38=1,172=1/1 2/12=2,15=1,40=1/2 3/5=7,6=2,11=2,14=-4,25=1,30=1,67=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=2,7=250,10=300,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 8/6=1,10=90,11=11/1 9/8=-3,42=1,46=1,48=1/14 5/5=2,7=250,8=3,10=300,17=40,38=6,53=1/8(-2) 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Step 3 - PBEPBE-GD3MBJ-SMDwater_def2-TZVP-TZVPD-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 90 16 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 89.9043000 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 192.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 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 (Enter /cluster/software/Gaussian/g16_C.01/l101.exe) Grimme-D3(BJ) -0.0783749130 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.224009 0.000000 2.224753 4.408470 0.000000 2.210943 3.454828 2.890871 0.000000 2.199852 3.023282 3.277221 4.335669 0.000000 4.292923 2.250202 6.503204 5.361887 4.345689 0.000000 4.288635 6.499355 2.249620 4.108918 5.195305 8.520276 0.000000 4.307724 4.801160 5.056798 2.247355 6.353907 6.172820 5.766221 0.000000 4.324864 5.167147 4.658251 6.313074 2.245159 6.001034 6.013124 8.324252 0.000000 2.461260 2.606447 4.199566 2.644774 3.514818 3.591378 5.649591 3.598016 5.300940 0.000000 2.502954 4.238731 2.616585 3.392122 2.639743 5.690117 3.585195 5.179655 3.606309 2.904797 0.000000 3.309950 4.012163 4.425937 3.260579 4.027085 4.839812 5.355746 4.043173 5.333173 1.489505 2.463732 0.000000 3.320490 4.433577 4.014965 3.935709 3.321255 5.360853 4.851925 5.235723 4.120147 2.477172 1.481718 1.506862 0.000000 3.214025 2.382065 5.230025 3.956116 3.552434 2.404020 6.888016 4.799285 5.184626 1.474050 3.782471 2.463866 3.142245 0.000000 3.124447 1.303644 5.340498 4.185772 3.468834 1.239351 7.307990 5.185984 5.341494 2.448599 4.540184 3.775132 4.308532 1.521095 0.000000 3.217590 5.231691 2.389264 3.303670 3.898103 6.892889 2.405994 4.937049 4.774948 3.741155 1.474751 3.118977 2.480305 4.918900 5.684860 0.000000 3.119775 5.335823 1.302413 3.242249 4.036252 7.307353 1.241131 5.136341 5.060224 4.496240 2.446505 4.296847 3.783234 5.679432 6.097740 1.525056 0.000000 3.215321 3.085764 4.824756 2.380852 4.778173 4.031967 6.124497 2.405400 6.711251 1.477921 4.066814 2.410920 3.728758 2.426008 3.036374 4.522145 5.107422 0.000000 3.130983 3.704210 4.152956 1.303968 5.127693 5.200359 5.195986 1.239346 7.114035 2.463186 4.104155 3.091979 4.202254 3.726798 4.120223 4.097961 4.362746 1.519320 0.000000 3.273209 4.903697 3.058476 4.667572 2.370627 6.232137 3.970162 6.603042 2.404420 4.100810 1.476165 3.735479 2.417685 4.629862 5.210659 2.413550 2.990886 5.394249 5.496966 0.000000 3.155531 4.261559 3.573672 5.081363 1.300840 5.393936 5.058732 7.099271 1.239701 4.206836 2.466820 4.279524 3.153576 4.312531 4.545698 3.693262 4.001197 5.579279 5.896926 1.514717 0.000000 3.590596 4.585799 4.312554 2.881555 4.705631 5.657760 4.888547 3.381719 6.064062 2.098481 2.738840 1.098247 2.150942 3.363180 4.543805 2.837794 3.981964 2.444972 2.635452 4.158178 4.943149 0.000000 4.303925 4.624448 5.523570 4.205779 4.816086 4.973078 6.377363 4.576083 5.939972 2.134255 3.420224 1.101698 2.152705 2.607085 4.092659 4.087414 5.355799 2.819268 3.779625 4.541985 5.011309 1.770511 0.000000 3.577562 4.297892 4.561565 4.639801 2.963037 4.886954 5.654602 6.002661 3.501302 2.756812 2.089705 2.156619 1.098792 2.878219 3.985313 3.379849 4.535386 4.173134 4.896198 2.469826 2.729865 3.069188 2.504026 0.000000 4.327155 5.531724 4.654304 4.705048 4.251659 6.371032 5.022117 5.810569 4.639269 3.431891 2.132197 2.151393 1.102619 4.097593 5.359575 2.656976 4.134673 4.528799 4.913619 2.812876 3.824674 2.493664 2.478372 1.772938 0.000000 3.469107 2.943475 5.308727 4.592170 3.132488 2.828098 6.920191 5.678384 4.377877 2.112375 3.514923 2.603828 2.760912 1.100192 2.127489 4.832437 5.697164 3.369872 4.554676 4.077621 3.655588 3.662403 2.692558 2.147222 3.663681 0.000000 4.235544 3.231228 6.216104 4.620238 4.631696 2.637752 7.750621 4.987690 6.132364 2.138516 4.657314 2.852649 3.776301 1.101076 2.171676 5.701858 6.574544 2.608760 4.096089 5.564562 5.320319 3.681767 2.578584 3.532464 4.570715 1.780155 0.000000 3.438707 5.276307 2.937615 2.832086 4.551110 6.888620 2.840794 4.068362 5.678618 3.454183 2.118583 2.745712 2.642417 4.799365 5.667074 1.099315 2.130534 3.933054 3.383031 3.367150 4.541671 2.113690 3.667061 3.694622 2.781496 4.908669 5.438127 0.000000 4.251857 6.232411 3.239972 4.369369 4.584422 7.775611 2.624690 5.842020 4.989880 4.626519 2.140354 3.751429 2.875603 5.720634 6.597890 1.101220 2.170745 5.457123 5.084903 2.607116 4.084373 3.468448 4.563014 3.723811 2.632553 5.494582 6.447671 1.781384 0.000000 3.481898 2.669419 5.332076 2.900292 5.011700 3.408570 6.863838 2.838996 7.066604 2.117084 4.836170 3.352972 4.573209 2.511923 2.600061 5.410058 5.826670 1.099984 2.116349 6.048341 5.989055 3.528904 3.674766 4.839376 5.462062 3.589402 2.612395 4.910153 6.396352 0.000000 4.232036 4.054194 5.714898 3.250492 5.636260 4.587273 6.775734 2.630878 7.411611 2.135340 4.657925 2.538037 4.025814 2.867343 3.746631 5.035353 5.818070 1.100369 2.173260 6.019881 6.315459 2.468046 2.543343 4.494797 4.634823 3.752562 2.646159 4.313043 5.846163 1.778311 0.000000 3.587514 5.464118 2.668413 4.887138 2.894283 7.021381 3.298733 6.929773 2.818468 4.870145 2.115944 4.564617 3.346140 5.533181 5.972562 2.460368 2.529529 6.036141 5.888080 1.100362 2.104738 4.799527 5.457242 3.550114 3.642250 5.075609 6.508459 3.542980 2.543421 6.681655 6.729202 0.000000 4.276446 5.760259 4.060516 5.516723 3.239146 6.838491 4.587398 7.286363 2.635715 4.676560 2.136090 4.020267 2.532872 5.109438 5.880744 2.903980 3.755612 6.009705 6.220221 1.100114 2.169752 4.472511 4.633615 2.473500 2.528931 4.412207 5.925645 3.798204 2.709714 6.736561 6.484809 1.774619 0.000000 0.3515875 0.2939751 0.2150182 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. 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= 926 926 926 926 926 MxSgAt= 33 MxSgA2= 33. -18.73125 -18.73063 -18.73010 -14.04409 -14.04132 -9.99975 -9.99869 -9.99827 -9.99791 -9.92384 -9.92316 -9.92250 -9.92245 -9.92202 -9.92200 -2.02336 -1.20622 -1.20458 -1.20067 -0.98079 -0.97772 -0.97679 -0.97478 -0.90173 -0.89504 -0.89457 -0.89156 -0.88238 -0.86767 -0.71127 -0.68459 -0.68169 -0.63849 -0.59358 -0.54541 -0.50332 -0.50078 -0.49179 -0.49019 -0.47198 -0.46374 -0.45577 -0.45131 -0.44109 -0.43046 -0.41742 -0.41529 -0.41079 -0.40684 -0.40129 -0.39970 -0.39349 -0.38653 -0.38372 -0.37617 -0.37150 -0.36282 -0.34828 -0.34661 -0.33328 -0.32313 -0.31620 -0.28016 -0.27098 -0.26831 -0.26600 -0.26370 -0.26303 -0.26052 -0.25777 -0.25615 -0.24949 -0.23277 -0.23128 -0.22992 -0.22924 -0.07560 -0.07157 -0.04428 -0.04244 -0.03715 -0.03130 -0.01535 -0.01254 -0.00627 0.00794 0.01011 0.01768 0.02255 0.03814 0.03914 0.04137 0.04665 0.04868 0.05082 0.05516 0.06117 0.06715 0.07135 0.07208 0.07549 0.07669 0.08197 0.09063 0.09884 0.10062 0.10336 0.10624 0.10730 0.10951 0.11160 0.11487 0.12121 0.12443 0.13358 0.13396 0.13662 0.13993 0.14688 0.14819 0.15378 0.15510 0.15704 0.16467 0.16583 0.17118 0.17158 0.17956 0.18126 0.18605 0.19083 0.19220 0.20084 0.20611 0.21375 0.21559 0.21799 0.22324 0.23175 0.23337 0.23924 0.24006 0.24703 0.25199 0.25674 0.26638 0.27004 0.27370 0.27885 0.28436 0.28852 0.29210 0.29555 0.29855 0.30177 0.30457 0.31021 0.31243 0.31946 0.32594 0.33133 0.33514 0.33861 0.34131 0.34172 0.34528 0.35000 0.35310 0.35457 0.35536 0.36064 0.36535 0.36573 0.36785 0.37066 0.37528 0.37805 0.38084 0.38522 0.38968 0.39283 0.39644 0.39692 0.40223 0.40486 0.40733 0.40974 0.41083 0.41724 0.41929 0.42139 0.42646 0.42666 0.43261 0.43705 0.44041 0.44488 0.45433 0.45805 0.46117 0.46256 0.46399 0.47211 0.47495 0.47756 0.47850 0.48336 0.48797 0.49756 0.49955 0.50067 0.50159 0.50429 0.50934 0.51513 0.52118 0.53114 0.53289 0.53573 0.54194 0.54930 0.55415 0.55815 0.56280 0.56421 0.56561 0.57512 0.58363 0.58984 0.59096 0.59360 0.60016 0.60700 0.60922 0.61795 0.62134 0.62682 0.63291 0.64267 0.64741 0.65001 0.65341 0.65614 0.65862 0.66705 0.67000 0.67392 0.68246 0.68908 0.69982 0.70962 0.71667 0.72036 0.72559 0.73261 0.74271 0.74447 0.75072 0.76338 0.76509 0.77108 0.77329 0.77581 0.78568 0.79140 0.79499 0.80614 0.80745 0.81911 0.82311 0.83510 0.84482 0.84767 0.85400 0.85866 0.86528 0.86596 0.87312 0.87811 0.88181 0.89095 0.89743 0.90397 0.91351 0.91823 0.92397 0.92635 0.93344 0.93552 0.94225 0.95312 0.95770 0.96099 0.96969 0.97143 0.98074 0.98537 0.98898 0.99275 0.99808 1.00740 1.01396 1.01564 1.02735 1.03497 1.04036 1.04398 1.04707 1.05592 1.07003 1.07509 1.07858 1.08391 1.09577 1.09951 1.10397 1.11228 1.11664 1.12420 1.12852 1.13109 1.13543 1.14217 1.14351 1.15627 1.15862 1.17265 1.18677 1.18883 1.19474 1.20242 1.20599 1.20743 1.21403 1.21952 1.23019 1.23996 1.24253 1.24786 1.27069 1.27322 1.27376 1.28451 1.29201 1.29647 1.30809 1.31048 1.32192 1.32632 1.33786 1.34702 1.35650 1.35921 1.36745 1.37342 1.38717 1.39410 1.41492 1.41947 1.42521 1.43141 1.45663 1.46451 1.46601 1.47599 1.48255 1.51300 1.52094 1.52863 1.53441 1.54492 1.55024 1.56907 1.58667 1.59068 1.60678 1.61143 1.62357 1.62927 1.63891 1.65035 1.65793 1.66091 1.66799 1.66871 1.67695 1.68402 1.69003 1.69910 1.70175 1.71350 1.72715 1.73085 1.73732 1.74119 1.74658 1.74961 1.75276 1.76199 1.76881 1.77494 1.78695 1.80692 1.82092 1.83282 1.83745 1.85077 1.86398 1.86776 1.88001 1.88718 1.89859 1.91636 1.92296 1.94038 1.94733 1.95286 1.96211 1.96551 1.98225 1.99695 1.99752 2.01040 2.01139 2.02423 2.03079 2.03455 2.04859 2.05829 2.06987 2.07015 2.07700 2.08662 2.09179 2.10974 2.12146 2.12952 2.14402 2.15250 2.15942 2.16526 2.17022 2.18781 2.19880 2.20519 2.21673 2.22571 2.23332 2.23622 2.24258 2.24731 2.25555 2.26115 2.27903 2.29066 2.29556 2.30023 2.30850 2.31393 2.32029 2.33127 2.33839 2.34360 2.35144 2.36491 2.38104 2.38786 2.39211 2.40583 2.41741 2.42428 2.42768 2.43714 2.44125 2.44705 2.45050 2.45673 2.48559 2.49797 2.51993 2.54033 2.54371 2.56547 2.56912 2.57607 2.59253 2.61328 2.62326 2.63080 2.63306 2.64361 2.65513 2.66462 2.67350 2.68534 2.68951 2.69632 2.70796 2.71007 2.71226 2.71627 2.72185 2.72988 2.73548 2.74753 2.75227 2.76662 2.77599 2.80428 2.81681 2.83763 2.84988 2.85301 2.86605 2.87371 2.89110 2.90364 2.91415 2.92252 2.92664 2.94253 2.94836 2.96327 2.96420 2.97785 2.98065 2.99970 3.00675 3.01396 3.02249 3.03346 3.03628 3.04637 3.04861 3.06115 3.06436 3.07397 3.08049 3.08509 3.09205 3.10751 3.11257 3.12000 3.13035 3.13332 3.14503 3.15124 3.15319 3.15884 3.16113 3.17503 3.18759 3.19337 3.20173 3.20866 3.20925 3.22784 3.23538 3.24452 3.24807 3.26364 3.27240 3.28395 3.28517 3.29622 3.30124 3.30295 3.31558 3.32162 3.32428 3.34122 3.34221 3.35238 3.35600 3.36926 3.37104 3.37623 3.38118 3.38810 3.38961 3.39411 3.40880 3.41423 3.42500 3.43550 3.44236 3.44841 3.45592 3.46398 3.46826 3.47426 3.47728 3.48332 3.50561 3.50877 3.51621 3.52190 3.52587 3.53150 3.54495 3.55694 3.56474 3.58233 3.59800 3.61743 3.62693 3.64458 3.65851 3.66384 3.67265 3.68015 3.68995 3.70385 3.72335 3.74792 3.77887 3.79113 3.79603 3.80710 3.83725 3.84944 3.88770 3.88983 3.90171 3.92117 3.92973 3.94079 3.94176 3.95266 3.97302 3.97771 3.98444 4.02097 4.06013 4.08072 4.09127 4.09996 4.12853 4.14857 4.16433 4.19879 4.24173 4.25489 4.28575 4.29106 4.34022 4.35633 4.40362 4.41254 4.43326 4.44521 4.45816 4.47358 4.49680 4.52389 4.55541 4.58813 4.59217 4.59643 4.61102 4.64654 4.65461 4.66246 4.67342 4.68395 4.72138 4.79440 4.80467 4.81247 4.83591 4.84824 4.97294 4.97617 4.98620 5.01030 5.04756 5.05138 5.05794 5.06030 5.07463 5.08127 5.08386 5.08651 5.08899 5.09769 5.09897 5.10605 5.11718 5.12544 5.12613 5.13150 5.17876 5.18599 5.20727 5.21300 5.22214 5.23350 5.25980 5.28282 5.28685 5.31316 5.31448 5.34741 5.36762 5.39537 5.40720 5.41375 5.41959 5.42912 5.43967 5.44725 5.45140 5.45677 5.46627 5.49358 5.50387 5.51140 5.52165 5.52411 5.69229 5.70485 5.70669 5.71162 5.76023 5.76665 5.79503 5.82561 5.89579 5.90323 5.93166 5.93385 5.94467 5.94776 6.03276 6.03564 6.04443 6.04660 6.12167 6.12858 6.13933 6.14412 6.31551 6.31874 6.32574 6.32950 6.34327 6.35085 6.35558 6.36061 6.42444 6.42490 6.43307 6.44167 6.44404 6.44445 6.46747 6.48117 6.51316 6.54590 6.55576 6.58133 6.64657 6.65294 6.66444 6.67466 6.68514 6.69440 6.69700 6.70184 6.75345 6.75576 6.77282 6.77777 6.95851 6.97128 6.97431 6.98256 7.05177 7.05808 7.06664 7.07624 7.07884 7.09504 7.10361 7.11749 7.13672 7.16123 7.17175 7.18873 19.59560 22.39357 22.40640 22.42470 22.44961 22.49653 22.54772 23.21291 23.23160 23.25319 23.27398 32.51820 32.56788 43.68259 43.69374 43.71538 43.73844 43.77683 43.79222 43.83484 43.86509 70.90423 0.4491 -6.7429 -0.6893 6.7929 -191.2088 -120.4176 -219.0353 -18.5200 -17.1487 8.1041 -14.3215 56.4696 -42.1481 -18.5200 -17.1487 8.1041 29.8356 -38.8140 -21.9078 -42.9757 -86.6804 9.8799 -19.2376 -46.5684 -7.8244 -27.9599 -4213.4505 -1125.0951 -3868.2813 -444.2166 -499.8208 -329.1803 88.5936 308.6693 313.9339 -813.5009 -1351.9792 -708.8236 -39.4622 -39.4962 -231.8104 1 Closed 1 1 1 -1146.26204860190 -1146.26204860191 -0.000000000014 -1146.26204860202 -0.000000000105 -1146.26204860199 0.000000000029 -1146.26204860202 -0.000000000030 -1146.26204860 5 1.108927818672e+03 -6.660961399043e+03 2.406961559300e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3932160000 LenX= 3930386188 LenY= 3929516632 Requested convergence on RMS density matrix=1.00D-08 within 250 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. Virtual orbitals will be shifted by 0.300 hartree. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT25126.400S Sat Dec 2 17:43:09 2023 Mulliken charges: 1 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 Zr O O O O O O O O N N C C C C C C C C C C H H H H H H H H H H H H 2.252355 -0.671834 -0.650756 -0.620074 -0.649657 -0.612268 -0.620157 -0.609983 -0.612190 0.098680 0.115140 -0.205981 -0.194010 -0.198531 0.461875 -0.157565 0.451393 -0.168021 0.415237 -0.188138 0.427212 0.166492 0.147167 0.161044 0.143043 0.161335 0.168315 0.157433 0.166126 0.160615 0.173786 0.158140 0.173772 -0.00000 -18.73125 -18.73063 -18.73010 -14.04409 -14.04132 -9.99975 -9.99869 -9.99827 -9.99791 -9.92384 -9.92316 -9.92250 -9.92245 -9.92202 -9.92200 -2.02336 -1.20622 -1.20458 -1.20067 -0.98079 -0.97772 -0.97679 -0.97478 -0.90173 -0.89504 -0.89457 -0.89156 -0.88238 -0.86767 -0.71127 -0.68459 -0.68169 -0.63849 -0.59358 -0.54541 -0.50332 -0.50078 -0.49179 -0.49019 -0.47198 -0.46374 -0.45577 -0.45131 -0.44109 -0.43046 -0.41742 -0.41529 -0.41079 -0.40684 -0.40129 -0.39970 -0.39349 -0.38653 -0.38372 -0.37617 -0.37150 -0.36282 -0.34828 -0.34661 -0.33328 -0.32313 -0.31620 -0.28016 -0.27098 -0.26831 -0.26600 -0.26370 -0.26303 -0.26052 -0.25777 -0.25615 -0.24949 -0.23277 -0.23128 -0.22992 -0.22924 -0.07560 -0.07157 -0.04428 -0.04244 -0.03715 -0.03130 -0.01535 -0.01254 -0.00627 0.00794 0.01011 0.01768 0.02255 0.03814 0.03914 0.04137 0.04665 0.04868 0.05082 0.05516 0.06117 0.06715 0.07135 0.07208 0.07549 0.07669 0.08197 0.09063 0.09884 0.10062 0.10336 0.10624 0.10730 0.10951 0.11160 0.11487 0.12121 0.12443 0.13358 0.13396 0.13662 0.13993 0.14688 0.14819 0.15378 0.15510 0.15704 0.16467 0.16583 0.17118 0.17158 0.17956 0.18126 0.18605 0.19083 0.19220 0.20084 0.20611 0.21375 0.21559 0.21799 0.22324 0.23175 0.23337 0.23924 0.24006 0.24703 0.25199 0.25674 0.26638 0.27004 0.27370 0.27885 0.28436 0.28852 0.29210 0.29555 0.29855 0.30177 0.30457 0.31021 0.31243 0.31946 0.32594 0.33133 0.33514 0.33861 0.34131 0.34172 0.34528 0.35000 0.35310 0.35457 0.35536 0.36064 0.36535 0.36573 0.36785 0.37066 0.37528 0.37805 0.38084 0.38522 0.38968 0.39283 0.39644 0.39692 0.40223 0.40486 0.40733 0.40974 0.41083 0.41724 0.41929 0.42139 0.42646 0.42666 0.43261 0.43705 0.44041 0.44488 0.45433 0.45805 0.46117 0.46256 0.46399 0.47211 0.47495 0.47756 0.47850 0.48336 0.48797 0.49756 0.49955 0.50067 0.50159 0.50429 0.50934 0.51513 0.52118 0.53114 0.53289 0.53573 0.54194 0.54930 0.55415 0.55815 0.56280 0.56421 0.56561 0.57512 0.58363 0.58984 0.59096 0.59360 0.60016 0.60700 0.60922 0.61795 0.62134 0.62682 0.63291 0.64267 0.64741 0.65001 0.65341 0.65614 0.65862 0.66705 0.67000 0.67392 0.68246 0.68908 0.69982 0.70962 0.71667 0.72036 0.72559 0.73261 0.74271 0.74447 0.75072 0.76338 0.76509 0.77108 0.77329 0.77581 0.78568 0.79140 0.79499 0.80614 0.80745 0.81911 0.82311 0.83510 0.84482 0.84767 0.85400 0.85866 0.86528 0.86596 0.87312 0.87811 0.88181 0.89095 0.89743 0.90397 0.91351 0.91823 0.92397 0.92635 0.93344 0.93552 0.94225 0.95312 0.95770 0.96099 0.96969 0.97143 0.98074 0.98537 0.98898 0.99275 0.99808 1.00740 1.01396 1.01564 1.02735 1.03497 1.04036 1.04398 1.04707 1.05592 1.07003 1.07509 1.07858 1.08391 1.09577 1.09951 1.10397 1.11228 1.11664 1.12420 1.12852 1.13109 1.13543 1.14217 1.14351 1.15627 1.15862 1.17265 1.18677 1.18883 1.19474 1.20242 1.20599 1.20743 1.21403 1.21952 1.23019 1.23996 1.24253 1.24786 1.27069 1.27322 1.27376 1.28451 1.29201 1.29647 1.30809 1.31048 1.32192 1.32632 1.33786 1.34702 1.35650 1.35921 1.36745 1.37342 1.38717 1.39410 1.41492 1.41947 1.42521 1.43141 1.45663 1.46451 1.46601 1.47599 1.48255 1.51300 1.52094 1.52863 1.53441 1.54492 1.55024 1.56907 1.58667 1.59068 1.60678 1.61143 1.62357 1.62927 1.63891 1.65035 1.65793 1.66091 1.66799 1.66871 1.67695 1.68402 1.69003 1.69910 1.70175 1.71350 1.72715 1.73085 1.73732 1.74119 1.74658 1.74961 1.75276 1.76199 1.76881 1.77494 1.78695 1.80692 1.82092 1.83282 1.83745 1.85077 1.86398 1.86776 1.88001 1.88718 1.89859 1.91636 1.92296 1.94038 1.94733 1.95286 1.96211 1.96551 1.98225 1.99695 1.99752 2.01040 2.01139 2.02423 2.03079 2.03455 2.04859 2.05829 2.06987 2.07015 2.07700 2.08662 2.09179 2.10974 2.12146 2.12952 2.14402 2.15250 2.15942 2.16526 2.17022 2.18781 2.19880 2.20519 2.21673 2.22571 2.23332 2.23622 2.24258 2.24731 2.25555 2.26115 2.27903 2.29066 2.29556 2.30023 2.30850 2.31393 2.32029 2.33127 2.33839 2.34360 2.35144 2.36491 2.38104 2.38786 2.39211 2.40583 2.41741 2.42428 2.42768 2.43714 2.44125 2.44705 2.45050 2.45673 2.48559 2.49797 2.51993 2.54033 2.54371 2.56547 2.56912 2.57607 2.59253 2.61328 2.62326 2.63080 2.63306 2.64361 2.65513 2.66462 2.67350 2.68534 2.68951 2.69632 2.70796 2.71007 2.71226 2.71627 2.72185 2.72988 2.73548 2.74753 2.75227 2.76662 2.77599 2.80428 2.81681 2.83763 2.84988 2.85301 2.86605 2.87371 2.89110 2.90364 2.91415 2.92252 2.92664 2.94253 2.94836 2.96327 2.96420 2.97785 2.98065 2.99970 3.00675 3.01396 3.02249 3.03346 3.03628 3.04637 3.04861 3.06115 3.06436 3.07397 3.08049 3.08509 3.09205 3.10751 3.11257 3.12000 3.13035 3.13332 3.14503 3.15124 3.15319 3.15884 3.16113 3.17503 3.18759 3.19337 3.20173 3.20866 3.20925 3.22784 3.23538 3.24452 3.24807 3.26364 3.27240 3.28395 3.28517 3.29622 3.30124 3.30295 3.31558 3.32162 3.32428 3.34122 3.34221 3.35238 3.35600 3.36926 3.37104 3.37623 3.38118 3.38810 3.38961 3.39411 3.40880 3.41423 3.42500 3.43550 3.44236 3.44841 3.45592 3.46398 3.46826 3.47426 3.47728 3.48332 3.50561 3.50877 3.51621 3.52190 3.52587 3.53150 3.54495 3.55694 3.56474 3.58233 3.59800 3.61743 3.62693 3.64458 3.65851 3.66384 3.67265 3.68015 3.68995 3.70385 3.72335 3.74792 3.77887 3.79113 3.79603 3.80710 3.83725 3.84944 3.88770 3.88983 3.90171 3.92117 3.92973 3.94079 3.94176 3.95266 3.97302 3.97771 3.98444 4.02097 4.06013 4.08072 4.09127 4.09996 4.12853 4.14857 4.16433 4.19879 4.24173 4.25489 4.28575 4.29106 4.34022 4.35633 4.40362 4.41254 4.43326 4.44521 4.45816 4.47358 4.49680 4.52389 4.55541 4.58813 4.59217 4.59643 4.61102 4.64654 4.65461 4.66246 4.67342 4.68395 4.72138 4.79440 4.80467 4.81247 4.83591 4.84824 4.97294 4.97617 4.98620 5.01030 5.04756 5.05138 5.05794 5.06030 5.07463 5.08127 5.08386 5.08651 5.08899 5.09769 5.09897 5.10605 5.11718 5.12544 5.12613 5.13150 5.17876 5.18599 5.20727 5.21300 5.22214 5.23350 5.25980 5.28282 5.28685 5.31316 5.31448 5.34741 5.36762 5.39537 5.40720 5.41375 5.41959 5.42912 5.43967 5.44725 5.45140 5.45677 5.46627 5.49358 5.50387 5.51140 5.52165 5.52411 5.69229 5.70485 5.70669 5.71162 5.76023 5.76665 5.79503 5.82561 5.89579 5.90323 5.93166 5.93385 5.94467 5.94776 6.03276 6.03564 6.04443 6.04660 6.12167 6.12858 6.13933 6.14412 6.31551 6.31874 6.32574 6.32950 6.34327 6.35085 6.35558 6.36061 6.42444 6.42490 6.43307 6.44167 6.44404 6.44445 6.46747 6.48117 6.51316 6.54590 6.55576 6.58133 6.64657 6.65294 6.66444 6.67466 6.68514 6.69440 6.69700 6.70184 6.75345 6.75576 6.77282 6.77777 6.95851 6.97128 6.97431 6.98256 7.05177 7.05808 7.06664 7.07624 7.07884 7.09504 7.10361 7.11749 7.13672 7.16123 7.17175 7.18873 19.59560 22.39357 22.40640 22.42470 22.44961 22.49653 22.54772 23.21291 23.23160 23.25319 23.27398 32.51820 32.56788 43.68259 43.69374 43.71538 43.73844 43.77683 43.79222 43.83484 43.86509 70.90423 Mulliken charges: 1 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 Zr O O O O O O O O N N C C C C C C C C C C H H H H H H H H H H H H 2.252355 -0.671834 -0.650756 -0.620074 -0.649657 -0.612268 -0.620157 -0.609983 -0.612190 0.098680 0.115140 -0.205981 -0.194010 -0.198531 0.461875 -0.157565 0.451393 -0.168021 0.415237 -0.188138 0.427212 0.166492 0.147167 0.161044 0.143043 0.161335 0.168315 0.157433 0.166126 0.160615 0.173786 0.158140 0.173772 -0.00000 0.4491 -6.7429 -0.6893 6.7929 -191.2088 -120.4176 -219.0353 -18.5200 -17.1487 8.1041 -14.3215 56.4696 -42.1481 -18.5200 -17.1487 8.1041 29.8356 -38.8140 -21.9078 -42.9757 -86.6804 9.8799 -19.2376 -46.5684 -7.8244 -27.9599 -4213.4505 -1125.0951 -3868.2813 -444.2166 -499.8208 -329.1803 88.5936 308.6693 313.9339 -813.5009 -1351.9792 -708.8236 -39.4622 -39.4962 -231.8104 GINC-C68-9 MARCOF 2023-12-02T00:00:00.000+01:00 0 Step 3 - PBEPBE-GD3MBJ-SMDwater_def2-TZVP-TZVPD-SDD 0 1 Version=ES64L-G16RevC.01 HF=-1146.2620486 RMSD=1.640e-09 Dipole=0.1766785,-2.6528672,-0.2712039 Quadrupole=-10.6477086,41.9837686,-31.33606,-13.7691936,-12.7496384,6.0252268 PG=C01 [X(C10H12N2O8Zr1)] 0 -0.2403 1.1292 0.11 0 -2.3684 0.9804 -0.5187 0 1.7533 1.8589 0.7753 0 -0.3193 0.4443 2.2107 0 0.2432 1.113 -2.036 0 -3.9119 -0.1223 -1.7291 0 3.6648 1.3876 1.8638 0 -1.3165 -0.7437 3.837 0 1.642 0.8681 -3.775 0 -1.1162 -1.1654 0.2694 0 1.6159 -0.4629 -0.4234 0 -0.0152 -2.1685 0.284 0 1.0701 -1.8126 -0.6989 0 -2.0335 -1.3518 -0.8693 0 -2.8627 -0.0925 -1.0701 0 2.5161 -0.4051 0.7433 0 2.6921 1.0479 1.1718 0 -1.8525 -1.2523 1.5479 0 -1.1156 -0.495 2.6396 0 2.3171 0.0426 -1.62 0 1.3501 0.7017 -2.5817 0 0.3891 -2.1978 1.3047 0 -0.4157 -3.1709 0.0637 0 0.6775 -1.8015 -1.7251 0 1.8748 -2.5656 -0.664 0 -1.4491 -1.5113 -1.7877 0 -2.6831 -2.2289 -0.7241 0 2.0684 -0.9461 1.5891 0 3.4934 -0.8625 0.5234 0 -2.8364 -0.7726 1.4393 0 -2.0188 -2.3011 1.8363 0 3.0337 0.8236 -1.3245 0 2.886 -0.7582 -2.1153 Gaussian 16 GINC-C68-9 MARCOF Step 4 - PBEPBE-GD3MBJ-SMD(water)_def2-TZVP-TZVPD-SDD ES64L-G16RevC.01 2-Dec-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RPBEPBE Gen FOpt #P# PBEPBE/CHKBASIS # GEOM=CHECK # GUESS=READ # NOSYMM # INT=ULTRAFINE# EMPIRICALDISPERSION=GD3BJ # IOP(3/174=1000000,3/175=358940,3/177=12092,3/178=5938951) # OPT=(CALCFC,MAXCYCLES=150,TIGHT) # SCRF=(SMD,SOLVENT=WATER) # SCF=(VSHIFT=300,NOSYM,MAXCYCLE=250,CONVER=9) 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 0 367.3395999999999 AuxInfo=1/0/N:12,13,14,18,16,20,15,19,17,21,10,11,2,6,4,8,3,7,5,9;1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14,15,16,17,18,19,20);/CRV:7.3,8.3,9.3,10.3,13-1,14.1,15-1,16.1,17-1,18.1,19-1,20.1;/rA:33ZrOOOOO1O1O1O1N4NCCCC3CC3CC3CC3HHHHHHHHHHHH/rB:s1;s1;s1;s1;;;;;s1;;s10;s11s12;s10;s2s6s14;s11;s3s7s16;s10;s4s8s18;s11;s5s9s20;s12;s12;s13;s13;s14;s14;s16;s16;s18;s18;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; NPROCSHARED=32 LINDAWORKERS=cib68-9:1,cib68-10:1,cib68-11:1,cib69-1:1 MEM=30000MB CHK=Zr-EDTA_conf3 #P # PBEPBE/CHKBASIS # GEOM=CHECK # GUESS=READ # NOSYMM # INT=ULTRAFIN 1/6=150,7=10,10=4,18=20,19=15,26=6,29=2,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=7,6=2,11=2,14=-4,25=1,30=1,67=1,70=32201,71=2,72=1,74=1009,75=-5,116=-2,124=41,140=1,174=1000000,175=358940,177=12092,178=5938951/1,2,3 4/5=1,9=2/1 5/5=2,6=9,7=250,10=300,38=6,53=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1,30=1/1,2,3,16 1/6=150,7=10,10=4,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,14=-2,25=1,30=1,70=32205,71=1,72=1,74=1009,75=-5,82=7,124=41,174=1000000,175=358940,177=12092,178=5938951/1,2,3 4/5=5,9=2,16=3,69=1/1 5/5=2,6=9,7=250,10=300,38=5,53=1/2 7/30=1/1,2,3,16 1/6=150,7=10,18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Step 4 - PBEPBE-GD3MBJ-SMD(water)_def2-TZVP-TZVPD-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 90 16 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 89.9043000 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 192.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 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 (Enter /cluster/software/Gaussian/g16_C.01/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 1 1 1 2 3 4 5 6 7 8 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 16 16 16 18 18 18 20 20 20 2 3 4 5 10 11 15 17 19 21 15 17 19 21 12 14 18 13 16 20 13 22 23 24 25 15 26 27 17 28 29 19 30 31 21 32 33 2.224 2.2248 2.2109 2.1999 2.4613 2.503 1.3036 1.3024 1.304 1.3008 1.2394 1.2411 1.2393 1.2397 1.4895 1.474 1.4779 1.4817 1.4748 1.4762 1.5069 1.0982 1.1017 1.0988 1.1026 1.5211 1.1002 1.1011 1.5251 1.0993 1.1012 1.5193 1.1 1.1004 1.5147 1.1004 1.1001 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 2 2 2 2 2 3 3 3 3 4 4 4 5 5 10 1 1 1 1 1 1 1 12 12 14 1 1 1 13 13 16 10 10 10 13 13 22 11 11 11 12 12 24 10 10 10 15 15 26 2 2 6 11 11 11 17 17 28 3 3 7 10 10 10 19 19 30 4 4 8 11 11 11 21 21 32 5 5 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 3 4 5 10 11 4 5 10 11 5 10 11 10 11 11 15 17 19 21 12 14 18 14 18 18 13 16 20 16 20 20 13 22 23 22 23 23 12 24 25 24 25 25 15 26 27 26 27 27 6 14 14 17 28 29 28 29 29 7 16 16 19 30 31 30 31 31 8 18 18 21 32 33 32 33 33 9 20 20 164.5658 102.3378 86.2185 67.3814 127.36 81.3435 95.5773 127.2514 66.9091 158.82 68.7123 91.83 97.7314 67.9404 71.6212 122.5101 122.1898 123.8819 126.7681 111.4338 106.8174 106.7466 112.4823 108.6737 110.5361 110.2345 105.0201 107.8905 114.0569 109.6446 109.75 111.5263 107.4089 110.0034 110.3274 110.2608 107.1814 111.049 107.2212 110.3258 110.7464 110.1021 107.2908 109.6652 109.4286 111.469 107.421 110.8107 107.9373 124.45 114.7602 120.7826 109.2729 109.9254 111.5593 107.4392 110.4519 108.0987 124.3486 115.1219 120.5223 110.5267 109.5467 110.9814 106.7026 111.104 107.8396 124.1477 114.765 121.0362 111.1259 109.5551 111.182 106.106 111.1634 107.505 124.1743 114.4855 121.2804 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 3 4 5 10 11 2 4 5 10 11 2 3 5 10 11 2 3 4 10 11 2 2 2 3 3 3 4 4 4 5 5 5 11 11 11 2 2 2 3 3 3 4 4 4 5 5 5 10 10 10 1 1 1 1 1 1 1 1 1 1 1 14 14 14 18 18 18 1 1 1 12 12 12 18 18 18 1 1 1 12 12 12 14 14 14 1 1 1 16 16 16 20 20 20 1 1 1 13 13 13 20 20 20 1 1 1 13 13 13 16 16 16 10 10 10 22 22 22 23 23 23 10 10 26 26 27 27 11 11 28 28 29 29 10 10 30 30 31 31 11 11 32 32 33 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 15 15 17 17 19 19 21 21 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 15 15 15 15 15 17 17 17 17 17 19 19 19 19 19 21 21 21 21 21 12 14 18 12 14 18 12 14 18 12 14 18 12 14 18 13 16 20 13 16 20 13 16 20 13 16 20 13 16 20 6 14 7 16 8 18 9 20 13 22 23 13 22 23 13 22 23 15 26 27 15 26 27 15 26 27 19 30 31 19 30 31 19 30 31 12 24 25 12 24 25 12 24 25 17 28 29 17 28 29 17 28 29 21 32 33 21 32 33 21 32 33 11 24 25 11 24 25 11 24 25 2 6 2 6 2 6 3 7 3 7 3 7 4 8 4 8 4 8 5 9 5 9 5 9 166.3933 -91.2898 69.121 -30.8759 10.7222 168.3899 63.2776 -95.6003 8.5268 -32.463 35.6925 -159.5558 -76.4954 -23.7941 -93.2451 -153.2779 42.1037 -38.3094 -86.7277 -20.2021 159.6375 36.4199 -81.8515 -26.0587 -149.2763 92.4523 -86.1093 150.6731 32.4017 77.03 -46.1876 -164.4589 13.421 -109.7966 131.9321 -25.0101 -148.2902 94.6922 161.8351 38.5551 -78.4625 82.0491 -41.231 -158.2486 -91.5003 145.2197 28.2021 15.2138 -108.0663 134.9161 -161.1133 17.914 -160.3982 18.6269 -168.3911 9.0249 -170.439 6.7744 -41.0681 79.9317 -163.7347 78.8561 -160.1442 -43.8105 -158.4183 -37.4185 78.9152 -40.6647 76.9279 -163.7552 -163.2286 -45.6361 73.6808 75.0992 -167.3083 -47.9914 -39.5186 77.7774 -163.2542 80.7804 -161.9236 -42.9552 -155.3267 -38.0306 80.9378 -42.3536 78.7548 -164.7163 75.4882 -163.4034 -46.8745 -160.988 -39.8795 76.6493 -43.0841 74.5909 -165.5071 -163.8777 -46.2027 73.6993 72.6555 -169.6695 -49.7675 -35.1695 81.7573 -159.559 84.9051 -158.168 -39.4843 -149.0761 -32.1492 86.5345 57.1347 -61.8779 179.6271 -62.1471 178.8403 60.3453 179.6537 60.641 -57.854 19.1651 -161.7686 -99.6741 79.3923 142.6434 -38.2902 21.2491 -159.6853 -97.9776 81.0881 144.3331 -36.6012 23.8086 -158.6872 -95.2264 82.2779 147.4734 -35.0223 22.3103 -160.3872 -96.7059 80.5965 146.7103 -35.9872 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 5 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00179 0.00271 0.00279 0.00303 0.00527 0.00582 0.00734 0.00778 0.01101 0.01190 0.01801 0.02035 0.02252 0.02600 0.02691 0.02727 0.02890 0.03026 0.03156 0.03427 0.03576 0.03643 0.03709 0.03847 0.03873 0.03909 0.04043 0.04248 0.04377 0.04607 0.04920 0.05015 0.05155 0.05561 0.06469 0.06853 0.06984 0.07241 0.07407 0.07732 0.07746 0.07840 0.08423 0.09038 0.09363 0.09556 0.10101 0.10185 0.10443 0.10505 0.11257 0.12188 0.12909 0.14746 0.17517 0.18139 0.18392 0.19542 0.20081 0.20181 0.20566 0.20793 0.23814 0.24005 0.24324 0.25122 0.25505 0.26009 0.26911 0.27681 0.27747 0.28884 0.29405 0.31810 0.31924 0.32026 0.32065 0.32146 0.32190 0.32688 0.32771 0.32793 0.32819 0.32876 0.32974 0.38045 0.38345 0.38372 0.39210 0.69811 0.70306 0.70395 0.70660 -5.68740172e-11 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 4.17470 4.21298 4.16209 4.14968 4.65535 4.72539 2.46286 2.46052 2.46414 2.45717 2.34455 2.34634 2.34301 2.34464 2.81382 2.78495 2.79247 2.80008 2.78722 2.78966 2.84716 2.07535 2.08207 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2.45718 2.34455 2.34634 2.34301 2.34464 2.81382 2.78496 2.79247 2.80008 2.78722 2.78966 2.84716 2.07535 2.08207 2.07641 2.08356 2.87505 2.07905 2.08067 2.88178 2.07749 2.08101 2.87166 2.07898 2.07948 2.86284 2.07927 2.07891 2.87180 1.79335 1.49559 1.18144 2.22068 1.41928 1.66915 2.21821 1.16716 2.77740 1.20116 1.60430 1.70663 1.18944 1.24730 2.14531 2.13071 2.16599 2.21086 1.94796 1.86218 1.86105 1.96403 1.89643 1.92961 1.92783 1.83528 1.87947 1.98919 1.91223 1.91576 1.94452 1.87525 1.92060 1.92590 1.92494 1.87059 1.93711 1.87185 1.92516 1.93250 1.92264 1.87296 1.91065 1.90995 1.94567 1.87628 1.93544 1.88426 2.17127 2.00682 2.10499 1.90748 1.91833 1.94654 1.87503 1.92820 1.88683 2.17112 2.00939 2.10255 1.92731 1.91205 1.93721 1.86322 1.93992 1.88195 2.16707 2.00346 2.11172 1.93714 1.91160 1.93994 1.85258 1.94157 1.87781 2.16731 1.99943 2.11532 2.90203 -1.57035 1.23410 -0.51535 0.21727 2.96540 1.10501 -1.67339 0.14514 -0.56803 0.63594 -2.77063 -1.32182 -0.40540 -1.61426 -2.66210 0.74931 -0.65373 -1.49684 -0.33809 2.77773 0.62566 -1.43693 -0.45498 -2.60705 1.61355 -1.50691 2.62421 0.56162 1.34543 -0.80665 -2.86923 0.23248 -1.91960 2.30100 -0.44337 -2.59687 1.64417 2.82642 0.67292 -1.36922 1.43512 -0.71838 -2.76052 -1.59561 2.53407 0.49193 0.26766 -1.88584 2.35520 -2.84475 0.28135 -2.79676 0.32792 -2.95155 0.14387 -2.99798 0.09313 -0.71403 1.39741 -2.85475 1.37904 -2.79270 -0.76168 -2.76131 -0.64987 1.38115 -0.70722 1.34496 -2.85512 -2.84926 -0.79708 1.28603 1.30984 -2.92117 -0.83806 -0.68907 1.35827 -2.84859 1.41288 -2.82296 -0.74664 -2.70684 -0.65950 1.41683 -0.74103 1.37191 -2.87693 1.32043 -2.84981 -0.81548 -2.80868 -0.69574 1.33860 -0.75127 1.30243 -2.88838 -2.86505 -0.81135 1.28102 1.26597 -2.96352 -0.87114 -0.62300 1.41688 -2.79369 1.47442 -2.76888 -0.69627 -2.61202 -0.57214 1.50048 0.99396 -1.08287 3.13133 -1.08759 3.11876 1.04978 3.13219 1.05536 -1.01363 0.35497 -2.80148 -1.71820 1.40854 2.50892 -0.64753 0.36679 -2.79100 -1.71393 1.41147 2.51484 -0.64295 0.42508 -2.76107 -1.65217 1.44486 2.58303 -0.60313 0.41087 -2.77954 -1.66488 1.42789 2.58064 -0.60978 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000029 0.000006 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -6.078170e-11 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 1 1 1 2 3 4 5 6 7 8 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 16 16 16 18 18 18 20 20 20 2 3 4 5 10 11 15 17 19 21 15 17 19 21 12 14 18 13 16 20 13 22 23 24 25 15 26 27 17 28 29 19 30 31 21 32 33 2.2092 2.2294 2.2025 2.1959 2.4635 2.5006 1.3033 1.302 1.304 1.3003 1.2407 1.2416 1.2399 1.2407 1.489 1.4737 1.4777 1.4817 1.4749 1.4762 1.5067 1.0982 1.1018 1.0988 1.1026 1.5214 1.1002 1.101 1.525 1.0994 1.1012 1.5196 1.1001 1.1004 1.515 1.1003 1.1001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 2 2 2 2 2 3 3 3 3 4 4 4 5 5 10 1 1 1 1 1 1 1 12 12 14 1 1 1 13 13 16 10 10 10 13 13 22 11 11 11 12 12 24 10 10 10 15 15 26 2 2 6 11 11 11 17 17 28 3 3 7 10 10 10 19 19 30 4 4 8 11 11 11 21 21 32 5 5 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 3 4 5 10 11 4 5 10 11 5 10 11 10 11 11 15 17 19 21 12 14 18 14 18 18 13 16 20 16 20 20 13 22 23 22 23 23 12 24 25 24 25 25 15 26 27 26 27 27 6 14 14 17 28 29 28 29 29 7 16 16 19 30 31 30 31 31 8 18 18 21 32 33 32 33 33 9 20 20 164.5427 102.7515 85.6905 67.6911 127.235 81.3186 95.6351 127.094 66.8731 159.1336 68.8216 91.9199 97.7829 68.1498 71.4648 122.9177 122.0807 124.1022 126.673 111.6097 106.6951 106.63 112.5306 108.6575 110.5587 110.4567 105.154 107.6857 113.9719 109.5629 109.7651 111.4124 107.4437 110.0422 110.3462 110.2909 107.1772 110.9883 107.2488 110.3037 110.7242 110.159 107.3126 109.4723 109.4322 111.4785 107.5027 110.8924 107.9599 124.4046 114.982 120.6074 109.2908 109.9121 111.5284 107.4313 110.4777 108.1076 124.3962 115.1294 120.4672 110.4267 109.5525 110.9938 106.7548 111.1493 107.8275 124.164 114.7896 120.9928 110.9899 109.5268 111.1506 106.1449 111.2438 107.5904 124.1779 114.5589 121.199 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 3 4 5 10 11 2 4 5 10 11 2 3 5 10 11 2 3 4 10 11 2 2 2 3 3 3 4 4 4 5 5 5 11 11 11 2 2 2 3 3 3 4 4 4 5 5 5 10 10 10 1 1 1 1 1 1 1 1 1 1 1 14 14 14 18 18 18 1 1 1 12 12 12 18 18 18 1 1 1 12 12 12 14 14 14 1 1 1 16 16 16 20 20 20 1 1 1 13 13 13 20 20 20 1 1 1 13 13 13 16 16 16 10 10 10 22 22 22 23 23 23 10 10 26 26 27 27 11 11 28 28 29 29 10 10 30 30 31 31 11 11 32 32 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 15 15 17 17 19 19 21 21 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 21 21 21 21 21 15 15 15 15 15 17 17 17 17 17 19 19 19 19 19 21 21 21 21 21 12 14 18 12 14 18 12 14 18 12 14 18 12 14 18 13 16 20 13 16 20 13 16 20 13 16 20 13 16 20 6 14 7 16 8 18 9 20 13 22 23 13 22 23 13 22 23 15 26 27 15 26 27 15 26 27 19 30 31 19 30 31 19 30 31 12 24 25 12 24 25 12 24 25 17 28 29 17 28 29 17 28 29 21 32 33 21 32 33 21 32 33 11 24 25 11 24 25 11 24 25 2 6 2 6 2 6 3 7 3 7 3 7 4 8 4 8 4 8 5 9 5 9 5 166.2729 -89.974 70.7093 -29.5272 12.4495 169.9062 63.3122 -95.8784 8.3156 -32.5458 36.4368 -158.7448 -75.7343 -23.2274 -92.4896 -152.5264 42.9328 -37.4553 -85.7621 -19.3705 159.1516 35.847 -82.3306 -26.0683 -149.3729 92.4495 -86.3397 150.3558 32.1781 77.0872 -46.2174 -164.395 13.3199 -109.9846 131.8377 -25.4033 -148.7899 94.204 161.9419 38.5553 -78.4509 82.2265 -41.16 -158.1662 -91.4217 145.1917 28.1855 15.3361 -108.0505 134.9433 -162.9923 16.1201 -160.2421 18.7889 -169.1119 8.2427 -171.7723 5.3352 -40.9113 80.0656 -163.5655 79.0132 -160.0098 -43.641 -158.2115 -37.2346 79.1342 -40.52 77.061 -163.5857 -163.2499 -45.6689 73.6844 75.0488 -167.3701 -48.0169 -39.4809 77.8231 -163.2121 80.952 -161.744 -42.7792 -155.0905 -37.7864 81.1784 -42.4581 78.6047 -164.8364 75.6548 -163.2825 -46.7235 -160.9257 -39.863 76.696 -43.0442 74.624 -165.4917 -164.155 -46.4868 73.3975 72.5352 -169.7966 -49.9123 -35.6958 81.1808 -160.0672 84.4777 -158.6457 -39.8936 -149.6583 -32.7817 85.9703 56.9501 -62.0435 179.4125 -62.3142 178.6922 60.1481 179.4614 60.4678 -58.0762 20.3379 -160.513 -98.4459 80.7033 143.7502 -37.1007 21.0149 -159.9128 -98.2012 80.8711 144.0892 -36.8385 24.3559 -158.1975 -94.6619 82.7846 147.9972 -34.5562 23.5419 -159.2556 -95.3899 81.8127 147.8604 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0783749130 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.224009 0.000000 2.224753 4.408470 0.000000 2.210943 3.454828 2.890871 0.000000 2.199852 3.023282 3.277221 4.335669 0.000000 4.292923 2.250202 6.503204 5.361887 4.345689 0.000000 4.288635 6.499355 2.249620 4.108918 5.195305 8.520276 0.000000 4.307724 4.801160 5.056798 2.247355 6.353907 6.172820 5.766221 0.000000 4.324864 5.167147 4.658251 6.313074 2.245159 6.001034 6.013124 8.324252 0.000000 2.461260 2.606447 4.199566 2.644774 3.514818 3.591378 5.649591 3.598016 5.300940 0.000000 2.502954 4.238731 2.616585 3.392122 2.639743 5.690117 3.585195 5.179655 3.606309 2.904797 0.000000 3.309950 4.012163 4.425937 3.260579 4.027085 4.839812 5.355746 4.043173 5.333173 1.489505 2.463732 0.000000 3.320490 4.433577 4.014965 3.935709 3.321255 5.360853 4.851925 5.235723 4.120147 2.477172 1.481718 1.506862 0.000000 3.214025 2.382065 5.230025 3.956116 3.552434 2.404020 6.888016 4.799285 5.184626 1.474050 3.782471 2.463866 3.142245 0.000000 3.124447 1.303644 5.340498 4.185772 3.468834 1.239351 7.307990 5.185984 5.341494 2.448599 4.540184 3.775132 4.308532 1.521095 0.000000 3.217590 5.231691 2.389264 3.303670 3.898103 6.892889 2.405994 4.937049 4.774948 3.741155 1.474751 3.118977 2.480305 4.918900 5.684860 0.000000 3.119775 5.335823 1.302413 3.242249 4.036252 7.307353 1.241131 5.136341 5.060224 4.496240 2.446505 4.296847 3.783234 5.679432 6.097740 1.525056 0.000000 3.215321 3.085764 4.824756 2.380852 4.778173 4.031967 6.124497 2.405400 6.711251 1.477921 4.066814 2.410920 3.728758 2.426008 3.036374 4.522145 5.107422 0.000000 3.130983 3.704210 4.152956 1.303968 5.127693 5.200359 5.195986 1.239346 7.114035 2.463186 4.104155 3.091979 4.202254 3.726798 4.120223 4.097961 4.362746 1.519320 0.000000 3.273209 4.903697 3.058476 4.667572 2.370627 6.232137 3.970162 6.603042 2.404420 4.100810 1.476165 3.735479 2.417685 4.629862 5.210659 2.413550 2.990886 5.394249 5.496966 0.000000 3.155531 4.261559 3.573672 5.081363 1.300840 5.393936 5.058732 7.099271 1.239701 4.206836 2.466820 4.279524 3.153576 4.312531 4.545698 3.693262 4.001197 5.579279 5.896926 1.514717 0.000000 3.590596 4.585799 4.312554 2.881555 4.705631 5.657760 4.888547 3.381719 6.064062 2.098481 2.738840 1.098247 2.150942 3.363180 4.543805 2.837794 3.981964 2.444972 2.635452 4.158178 4.943149 0.000000 4.303925 4.624448 5.523570 4.205779 4.816086 4.973078 6.377363 4.576083 5.939972 2.134255 3.420224 1.101698 2.152705 2.607085 4.092659 4.087414 5.355799 2.819268 3.779625 4.541985 5.011309 1.770511 0.000000 3.577562 4.297892 4.561565 4.639801 2.963037 4.886954 5.654602 6.002661 3.501302 2.756812 2.089705 2.156619 1.098792 2.878219 3.985313 3.379849 4.535386 4.173134 4.896198 2.469826 2.729865 3.069188 2.504026 0.000000 4.327155 5.531724 4.654304 4.705048 4.251659 6.371032 5.022117 5.810569 4.639269 3.431891 2.132197 2.151393 1.102619 4.097593 5.359575 2.656976 4.134673 4.528799 4.913619 2.812876 3.824674 2.493664 2.478372 1.772938 0.000000 3.469107 2.943475 5.308727 4.592170 3.132488 2.828098 6.920191 5.678384 4.377877 2.112375 3.514923 2.603828 2.760912 1.100192 2.127489 4.832437 5.697164 3.369872 4.554676 4.077621 3.655588 3.662403 2.692558 2.147222 3.663681 0.000000 4.235544 3.231228 6.216104 4.620238 4.631696 2.637752 7.750621 4.987690 6.132364 2.138516 4.657314 2.852649 3.776301 1.101076 2.171676 5.701858 6.574544 2.608760 4.096089 5.564562 5.320319 3.681767 2.578584 3.532464 4.570715 1.780155 0.000000 3.438707 5.276307 2.937615 2.832086 4.551110 6.888620 2.840794 4.068362 5.678618 3.454183 2.118583 2.745712 2.642417 4.799365 5.667074 1.099315 2.130534 3.933054 3.383031 3.367150 4.541671 2.113690 3.667061 3.694622 2.781496 4.908669 5.438127 0.000000 4.251857 6.232411 3.239972 4.369369 4.584422 7.775611 2.624690 5.842020 4.989880 4.626519 2.140354 3.751429 2.875603 5.720634 6.597890 1.101220 2.170745 5.457123 5.084903 2.607116 4.084373 3.468448 4.563014 3.723811 2.632553 5.494582 6.447671 1.781384 0.000000 3.481898 2.669419 5.332076 2.900292 5.011700 3.408570 6.863838 2.838996 7.066604 2.117084 4.836170 3.352972 4.573209 2.511923 2.600061 5.410058 5.826670 1.099984 2.116349 6.048341 5.989055 3.528904 3.674766 4.839376 5.462062 3.589402 2.612395 4.910153 6.396352 0.000000 4.232036 4.054194 5.714898 3.250492 5.636260 4.587273 6.775734 2.630878 7.411611 2.135340 4.657925 2.538037 4.025814 2.867343 3.746631 5.035353 5.818070 1.100369 2.173260 6.019881 6.315459 2.468046 2.543343 4.494797 4.634823 3.752562 2.646159 4.313043 5.846163 1.778311 0.000000 3.587514 5.464118 2.668413 4.887138 2.894283 7.021381 3.298733 6.929773 2.818468 4.870145 2.115944 4.564617 3.346140 5.533181 5.972562 2.460368 2.529529 6.036141 5.888080 1.100362 2.104738 4.799527 5.457242 3.550114 3.642250 5.075609 6.508459 3.542980 2.543421 6.681655 6.729202 0.000000 4.276446 5.760259 4.060516 5.516723 3.239146 6.838491 4.587398 7.286363 2.635715 4.676560 2.136090 4.020267 2.532872 5.109438 5.880744 2.903980 3.755612 6.009705 6.220221 1.100114 2.169752 4.472511 4.633615 2.473500 2.528931 4.412207 5.925645 3.798204 2.709714 6.736561 6.484809 1.774619 0.000000 0.3515875 0.2939751 0.2150182 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 0 367.3395999999999 AuxInfo=1/0/N:12,13,14,18,16,20,15,19,17,21,10,11,2,6,4,8,3,7,5,9;1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14,15,16,17,18,19,20);/CRV:7.3,8.3,9.3,10.3,13-1,14.1,15-1,16.1,17-1,18.1,19-1,20.1;/rA:33ZrOOOOO1O1O1O1N4NCCCC3CC3CC3CC3HHHHHHHHHHHH/rB:s1;s1;s1;s1;;;;;s1;;s10;s11s12;s10;s2s6s14;s11;s3s7s16;s10;s4s8s18;s11;s5s9s20;s12;s12;s13;s13;s14;s14;s16;s16;s18;s18;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.209155 0.000000 2.229411 4.398248 0.000000 2.202484 3.446624 2.887716 0.000000 2.195916 2.995554 3.279291 4.325680 0.000000 4.288194 2.250585 6.504533 5.341307 4.353004 0.000000 4.291974 6.489115 2.250226 4.107694 5.201162 8.518516 0.000000 4.303372 4.814002 5.048160 2.247980 6.346519 6.157175 5.747325 0.000000 4.322280 5.133767 4.670727 6.303639 2.245600 5.998359 6.032098 8.308901 0.000000 2.463508 2.611030 4.202864 2.645636 3.515120 3.586213 5.647824 3.595779 5.283161 0.000000 2.500569 4.221182 2.616085 3.387152 2.643401 5.690238 3.586196 5.164610 3.602609 2.899178 0.000000 3.314796 4.013096 4.431150 3.268440 4.031758 4.838101 5.355880 4.038403 5.315632 1.489010 2.462680 0.000000 3.322398 4.424587 4.016808 3.938022 3.326707 5.365555 4.851350 5.226675 4.103047 2.474914 1.481740 1.506651 0.000000 3.213523 2.384974 5.232649 3.952560 3.551846 2.403357 6.887125 4.798606 5.161525 1.473735 3.778575 2.463887 3.142010 0.000000 3.115800 1.303290 5.336587 4.170557 3.461876 1.240681 7.301570 5.181591 5.321480 2.445699 4.531636 3.773224 4.305889 1.521412 0.000000 3.218161 5.218817 2.388993 3.303742 3.902037 6.890552 2.405683 4.919999 4.777441 3.737076 1.474934 3.118241 2.479283 4.916083 5.676913 0.000000 3.122345 5.324215 1.302049 3.240411 4.040367 7.306012 1.241629 5.120676 5.073134 4.495294 2.446855 4.298572 3.783461 5.678920 6.091221 1.524972 0.000000 3.214993 3.098885 4.825338 2.381437 4.775869 4.017705 6.118703 2.405598 6.694656 1.477713 4.059369 2.410105 3.726086 2.425911 3.032639 4.515382 5.103102 0.000000 3.125975 3.710744 4.147662 1.303967 5.120188 5.183017 5.185036 1.239867 7.099337 2.461772 4.092738 3.091712 4.197402 3.724936 4.111971 4.087295 4.353076 1.519620 0.000000 3.267253 4.878742 3.053844 4.659272 2.371344 6.236091 3.972076 6.587755 2.404546 4.094646 1.476224 3.733758 2.416536 4.624844 5.201170 2.413972 2.990263 5.386611 5.484784 0.000000 3.150147 4.230073 3.578688 5.070544 1.300281 5.394789 5.069383 7.084772 1.240729 4.195162 2.465055 4.270913 3.145680 4.298812 4.530493 3.695211 4.008090 5.567398 5.883335 1.514952 0.000000 3.597746 4.589571 4.319917 2.895699 4.711463 5.652552 4.889525 3.375338 6.052046 2.098490 2.739174 1.098226 2.150978 3.362979 4.541104 2.838424 3.985325 2.443489 2.636620 4.158093 4.938081 0.000000 4.308024 4.627443 5.528707 4.215202 4.819757 4.971184 6.377855 4.575594 5.916479 2.134379 3.419769 1.101786 2.152968 2.606976 4.092058 4.087555 5.357873 2.820936 3.782951 4.540488 5.000239 1.770517 0.000000 3.578995 4.287230 4.563610 4.639965 2.969087 4.897411 5.655075 5.995676 3.477329 2.755214 2.090082 2.156153 1.098791 2.878681 3.984927 3.379229 4.536135 4.171556 4.892047 2.468559 2.719054 3.068965 2.502883 0.000000 4.328186 5.523302 4.653121 4.709034 4.256523 6.377441 5.018015 5.800878 4.621109 3.430510 2.131905 2.151894 1.102573 4.098926 5.358271 2.654078 4.131982 4.527182 4.909516 2.811643 3.817112 2.493299 2.480944 1.773149 0.000000 3.469537 2.938313 5.312346 4.589616 3.134263 2.837143 6.921563 5.676684 4.351574 2.112139 3.513619 2.604482 2.762121 1.100184 2.128829 4.831837 5.698591 3.369821 4.552654 4.074739 3.641887 3.663069 2.691969 2.148863 3.666298 0.000000 4.235113 3.238424 6.218958 4.618672 4.631505 2.631938 7.749595 4.988872 6.107354 2.138331 4.654541 2.852997 3.777360 1.101043 2.172958 5.699785 6.574305 2.609119 4.096037 5.561048 5.306838 3.681198 2.579365 3.534164 4.574254 1.780377 0.000000 3.440368 5.268419 2.938920 2.836640 4.554813 6.882644 2.838805 4.050466 5.677763 3.450588 2.118608 2.745777 2.642649 4.796909 5.659214 1.099359 2.130390 3.926183 3.373150 3.367596 4.541643 2.114910 3.668549 3.694961 2.780900 4.908547 5.436276 0.000000 4.251697 6.217660 3.238971 4.370583 4.587978 7.773919 2.625434 5.824394 4.991553 4.620665 2.140134 3.747818 2.871507 5.716085 6.589216 1.101221 2.170998 5.449370 5.074470 2.608175 4.086252 3.466084 4.560148 3.720105 2.625561 5.491871 6.443968 1.781520 0.000000 3.481591 2.689095 5.334145 2.897405 5.008681 3.388639 6.859932 2.843382 7.050673 2.117099 4.829404 3.351970 4.570882 2.510680 2.596094 5.404434 5.823834 1.100146 2.117417 6.040997 5.977401 3.527707 3.674874 4.837955 5.460718 3.588321 2.610048 4.904284 6.389738 0.000000 4.232206 4.069172 5.714663 3.253235 5.635839 4.575476 6.767687 2.629588 7.393239 2.135345 4.651060 2.536268 4.023495 2.869555 3.746554 5.027716 5.812481 1.100413 2.174124 6.013407 6.303885 2.463010 2.545384 4.494226 4.633804 3.754624 2.649768 4.304698 5.837158 1.778341 0.000000 3.573882 5.430601 2.655000 4.873612 2.885564 7.017330 3.302394 6.910415 2.827249 4.861078 2.115593 4.563247 3.346350 5.524190 5.955818 2.463792 2.527389 6.024890 5.871672 1.100301 2.105414 4.800828 5.456896 3.549105 3.644630 5.069465 6.501590 3.545714 2.552929 6.669523 6.720093 0.000000 4.272706 5.740837 4.052386 5.510358 3.244337 6.851021 4.581146 7.271236 2.632120 4.673705 2.135751 4.020215 2.533294 5.110216 5.878158 2.899184 3.748759 6.005067 6.209611 1.100110 2.170962 4.471841 4.634856 2.476493 2.527759 4.415714 5.928442 3.795163 2.702774 6.732824 6.481439 1.775536 0.000000 0.3516518 0.2946377 0.2155834 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. 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= 926 926 926 926 926 MxSgAt= 33 MxSgA2= 33. -18.73125 -18.73063 -18.73010 -14.04409 -14.04132 -9.99975 -9.99869 -9.99827 -9.99791 -9.92384 -9.92316 -9.92250 -9.92245 -9.92202 -9.92200 -2.02336 -1.20622 -1.20458 -1.20067 -0.98079 -0.97772 -0.97679 -0.97478 -0.90173 -0.89504 -0.89457 -0.89156 -0.88238 -0.86767 -0.71127 -0.68459 -0.68169 -0.63849 -0.59358 -0.54541 -0.50332 -0.50078 -0.49179 -0.49019 -0.47198 -0.46374 -0.45577 -0.45131 -0.44109 -0.43046 -0.41742 -0.41529 -0.41079 -0.40684 -0.40129 -0.39970 -0.39349 -0.38653 -0.38372 -0.37617 -0.37150 -0.36282 -0.34828 -0.34661 -0.33328 -0.32313 -0.31620 -0.28016 -0.27098 -0.26831 -0.26600 -0.26370 -0.26303 -0.26052 -0.25777 -0.25615 -0.24949 -0.23277 -0.23128 -0.22992 -0.22924 -0.07560 -0.07157 -0.04428 -0.04244 -0.03715 -0.03130 -0.01535 -0.01254 -0.00627 0.00794 0.01011 0.01768 0.02255 0.03814 0.03914 0.04137 0.04665 0.04868 0.05082 0.05516 0.06117 0.06715 0.07135 0.07208 0.07549 0.07669 0.08197 0.09063 0.09884 0.10062 0.10336 0.10624 0.10730 0.10951 0.11160 0.11487 0.12121 0.12443 0.13358 0.13396 0.13662 0.13993 0.14688 0.14819 0.15378 0.15510 0.15704 0.16467 0.16583 0.17118 0.17158 0.17956 0.18126 0.18605 0.19083 0.19220 0.20084 0.20611 0.21375 0.21559 0.21799 0.22324 0.23175 0.23337 0.23924 0.24006 0.24703 0.25199 0.25674 0.26638 0.27004 0.27370 0.27885 0.28436 0.28852 0.29210 0.29555 0.29855 0.30177 0.30457 0.31021 0.31243 0.31946 0.32594 0.33133 0.33514 0.33861 0.34131 0.34172 0.34528 0.35000 0.35310 0.35457 0.35536 0.36064 0.36535 0.36573 0.36785 0.37066 0.37528 0.37805 0.38084 0.38522 0.38968 0.39283 0.39644 0.39692 0.40223 0.40486 0.40733 0.40974 0.41083 0.41724 0.41929 0.42139 0.42646 0.42666 0.43261 0.43705 0.44041 0.44488 0.45433 0.45805 0.46117 0.46256 0.46399 0.47211 0.47495 0.47756 0.47850 0.48336 0.48797 0.49756 0.49955 0.50067 0.50159 0.50429 0.50934 0.51513 0.52118 0.53114 0.53289 0.53573 0.54194 0.54930 0.55415 0.55815 0.56280 0.56421 0.56561 0.57512 0.58363 0.58984 0.59096 0.59360 0.60016 0.60700 0.60922 0.61795 0.62134 0.62682 0.63291 0.64267 0.64741 0.65001 0.65341 0.65614 0.65862 0.66705 0.67000 0.67392 0.68246 0.68908 0.69982 0.70962 0.71667 0.72036 0.72559 0.73261 0.74271 0.74447 0.75072 0.76338 0.76509 0.77108 0.77329 0.77581 0.78568 0.79140 0.79499 0.80614 0.80745 0.81911 0.82311 0.83510 0.84482 0.84767 0.85400 0.85866 0.86528 0.86596 0.87312 0.87811 0.88181 0.89095 0.89743 0.90397 0.91351 0.91823 0.92397 0.92635 0.93344 0.93552 0.94225 0.95312 0.95770 0.96099 0.96969 0.97143 0.98074 0.98537 0.98898 0.99275 0.99808 1.00740 1.01396 1.01564 1.02735 1.03497 1.04036 1.04398 1.04707 1.05592 1.07003 1.07509 1.07858 1.08391 1.09577 1.09951 1.10397 1.11228 1.11664 1.12420 1.12852 1.13109 1.13543 1.14217 1.14351 1.15627 1.15862 1.17265 1.18677 1.18883 1.19474 1.20242 1.20599 1.20743 1.21403 1.21952 1.23019 1.23996 1.24253 1.24786 1.27069 1.27322 1.27376 1.28451 1.29201 1.29647 1.30809 1.31048 1.32192 1.32632 1.33786 1.34702 1.35650 1.35921 1.36745 1.37342 1.38717 1.39410 1.41492 1.41947 1.42521 1.43141 1.45663 1.46451 1.46601 1.47599 1.48255 1.51300 1.52094 1.52863 1.53441 1.54492 1.55024 1.56907 1.58667 1.59068 1.60678 1.61143 1.62357 1.62927 1.63891 1.65035 1.65793 1.66091 1.66799 1.66871 1.67695 1.68402 1.69003 1.69910 1.70175 1.71350 1.72715 1.73085 1.73732 1.74119 1.74658 1.74961 1.75276 1.76199 1.76881 1.77494 1.78695 1.80692 1.82092 1.83282 1.83745 1.85077 1.86398 1.86776 1.88001 1.88718 1.89859 1.91636 1.92296 1.94038 1.94733 1.95286 1.96211 1.96551 1.98225 1.99695 1.99752 2.01040 2.01139 2.02423 2.03079 2.03455 2.04859 2.05829 2.06987 2.07015 2.07700 2.08662 2.09179 2.10974 2.12146 2.12952 2.14402 2.15250 2.15942 2.16526 2.17022 2.18781 2.19880 2.20519 2.21673 2.22571 2.23332 2.23622 2.24258 2.24731 2.25555 2.26115 2.27903 2.29066 2.29556 2.30023 2.30850 2.31393 2.32029 2.33127 2.33839 2.34360 2.35144 2.36491 2.38104 2.38786 2.39211 2.40583 2.41741 2.42428 2.42768 2.43714 2.44125 2.44705 2.45050 2.45673 2.48559 2.49797 2.51993 2.54033 2.54371 2.56547 2.56912 2.57607 2.59253 2.61328 2.62326 2.63080 2.63306 2.64361 2.65513 2.66462 2.67350 2.68534 2.68951 2.69632 2.70796 2.71007 2.71226 2.71627 2.72185 2.72988 2.73548 2.74753 2.75227 2.76662 2.77599 2.80428 2.81681 2.83763 2.84988 2.85301 2.86605 2.87371 2.89110 2.90364 2.91415 2.92252 2.92664 2.94253 2.94836 2.96327 2.96420 2.97785 2.98065 2.99970 3.00675 3.01396 3.02249 3.03346 3.03628 3.04637 3.04861 3.06115 3.06436 3.07397 3.08049 3.08509 3.09205 3.10751 3.11257 3.12000 3.13035 3.13332 3.14503 3.15124 3.15319 3.15884 3.16113 3.17503 3.18759 3.19337 3.20173 3.20866 3.20925 3.22784 3.23538 3.24452 3.24807 3.26364 3.27240 3.28395 3.28517 3.29622 3.30124 3.30295 3.31558 3.32162 3.32428 3.34122 3.34221 3.35238 3.35600 3.36926 3.37104 3.37623 3.38118 3.38810 3.38961 3.39411 3.40880 3.41423 3.42500 3.43550 3.44236 3.44841 3.45592 3.46398 3.46826 3.47426 3.47728 3.48332 3.50561 3.50877 3.51621 3.52190 3.52587 3.53150 3.54495 3.55694 3.56474 3.58233 3.59800 3.61743 3.62693 3.64458 3.65851 3.66384 3.67265 3.68015 3.68995 3.70385 3.72335 3.74792 3.77887 3.79113 3.79603 3.80710 3.83725 3.84944 3.88770 3.88983 3.90171 3.92117 3.92973 3.94079 3.94176 3.95266 3.97302 3.97771 3.98444 4.02097 4.06013 4.08072 4.09127 4.09996 4.12853 4.14857 4.16433 4.19879 4.24173 4.25489 4.28575 4.29106 4.34022 4.35633 4.40362 4.41254 4.43326 4.44521 4.45816 4.47358 4.49680 4.52389 4.55541 4.58813 4.59217 4.59643 4.61102 4.64654 4.65461 4.66246 4.67342 4.68395 4.72138 4.79440 4.80467 4.81247 4.83591 4.84824 4.97294 4.97617 4.98620 5.01030 5.04756 5.05138 5.05794 5.06030 5.07463 5.08127 5.08386 5.08651 5.08899 5.09769 5.09897 5.10605 5.11718 5.12544 5.12613 5.13150 5.17876 5.18599 5.20727 5.21300 5.22214 5.23350 5.25980 5.28282 5.28685 5.31316 5.31448 5.34741 5.36762 5.39537 5.40720 5.41375 5.41959 5.42912 5.43967 5.44725 5.45140 5.45677 5.46627 5.49358 5.50387 5.51140 5.52165 5.52411 5.69229 5.70485 5.70669 5.71162 5.76023 5.76665 5.79503 5.82561 5.89579 5.90323 5.93166 5.93385 5.94467 5.94776 6.03276 6.03564 6.04443 6.04660 6.12167 6.12858 6.13933 6.14412 6.31551 6.31874 6.32574 6.32950 6.34327 6.35085 6.35558 6.36061 6.42444 6.42490 6.43307 6.44167 6.44404 6.44445 6.46747 6.48117 6.51316 6.54590 6.55576 6.58133 6.64657 6.65294 6.66444 6.67466 6.68514 6.69440 6.69700 6.70184 6.75345 6.75576 6.77282 6.77777 6.95851 6.97128 6.97431 6.98256 7.05177 7.05808 7.06664 7.07624 7.07884 7.09504 7.10362 7.11750 7.13672 7.16123 7.17175 7.18873 19.59560 22.39357 22.40640 22.42470 22.44961 22.49653 22.54772 23.21291 23.23160 23.25319 23.27398 32.51820 32.56788 43.68259 43.69374 43.71538 43.73844 43.77683 43.79222 43.83484 43.86509 70.90423 Mulliken charges: 1 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 Zr O O O O O O O O N N C C C C C C C C C C H H H H H H H H H H H H 2.252354 -0.671834 -0.650755 -0.620074 -0.649657 -0.612268 -0.620157 -0.609982 -0.612189 0.098681 0.115141 -0.205981 -0.194010 -0.198531 0.461875 -0.157565 0.451393 -0.168021 0.415237 -0.188138 0.427212 0.166492 0.147167 0.161044 0.143043 0.161335 0.168315 0.157433 0.166126 0.160615 0.173786 0.158140 0.173772 -0.00000 0.4491 -6.7429 -0.6893 6.7929 -191.2088 -120.4176 -219.0353 -18.5200 -17.1487 8.1041 -14.3215 56.4696 -42.1481 -18.5200 -17.1487 8.1041 29.8356 -38.8140 -21.9078 -42.9757 -86.6804 9.8799 -19.2376 -46.5684 -7.8244 -27.9599 -4213.4504 -1125.0951 -3868.2810 -444.2166 -499.8207 -329.1803 88.5936 308.6692 313.9339 -813.5009 -1351.9792 -708.8236 -39.4622 -39.4962 -231.8104 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. 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= 926 926 926 926 926 MxSgAt= 33 MxSgA2= 33. 1 Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 40. 10185 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 3932160000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 870000000 NMat= 99 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 96 vectors produced by pass 0 Test12= 5.95D-14 1.00D-09 XBig12= 1.57D-01 1.18D-01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 5.95D-14 1.00D-09 XBig12= 5.69D-02 5.31D-02. 96 vectors produced by pass 2 Test12= 5.95D-14 1.00D-09 XBig12= 2.11D-04 1.40D-03. 96 vectors produced by pass 3 Test12= 5.95D-14 1.00D-09 XBig12= 2.02D-06 1.42D-04. 96 vectors produced by pass 4 Test12= 5.95D-14 1.00D-09 XBig12= 4.80D-09 6.16D-06. 74 vectors produced by pass 5 Test12= 5.95D-14 1.00D-09 XBig12= 5.50D-12 1.62D-07. 20 vectors produced by pass 6 Test12= 5.95D-14 1.00D-09 XBig12= 3.63D-15 4.63D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 574 with 102 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 380.052 13.742 320.011 11.531 -4.747 373.023 1.76679078e-01 -2.65286811e+00 -2.71204050e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 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 40 8 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.002491076 -0.002300107 -0.000302261 0.002559585 0.001713236 -0.000721016 0.000141931 0.000039927 -0.000045230 0.000148118 0.000530819 -0.001359950 -0.000445537 0.000456254 0.001137046 -0.001481894 -0.000279665 -0.000855307 0.000295148 -0.000146990 0.000166439 -0.000293394 -0.000257337 0.000817617 0.000516005 -0.000098104 -0.001027766 0.000259522 0.000024683 -0.000173112 -0.000286641 -0.000020652 0.000167379 -0.000226206 0.000013847 0.000126965 -0.000071998 -0.000067495 -0.000031682 -0.000126285 -0.000408099 -0.000436585 0.002369855 0.001451310 0.001867669 0.000014358 -0.000164139 0.000058042 -0.000022755 -0.000297641 -0.000018619 -0.000169452 0.000100608 -0.000001158 0.000634088 0.000602730 -0.001150638 0.000320761 0.000047372 -0.000020339 -0.001050290 -0.000209936 0.001590636 -0.000116948 -0.000018860 0.000002734 -0.000130457 -0.000033119 -0.000009089 -0.000055804 -0.000017548 0.000040899 -0.000082188 -0.000074079 0.000057429 -0.000013004 -0.000036177 0.000055712 -0.000003799 0.000009755 0.000006030 -0.000065669 -0.000083703 0.000044105 -0.000039684 -0.000192752 0.000032479 -0.000075731 0.000118898 -0.000134390 -0.000125635 0.000044393 -0.000052007 0.000078642 -0.000213426 0.000080802 0.000036433 -0.000234001 0.000087164 0.002559585 0.000703225 (Enter /cluster/software/Gaussian/g16_C.01/l716.exe) Closed 1 1 1 -1146.26217155742 -1146.26217163710 -0.000000079679 -1146.26217164484 -0.000000007739 -1146.26217164659 -0.000000001750 -1146.26217164715 -0.000000000565 -1146.26217164731 -0.000000000160 -1146.26217164736 -0.000000000052 -1146.26217164735 0.000000000011 -1146.26217164735 -0.000000000004 -1146.26217164736 -0.000000000004 -1146.26217165 10 1.108937792930e+03 -6.663401064390e+03 2.408186601636e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3932160000 LenX= 3930386188 LenY= 3929516632 Requested convergence on RMS density matrix=1.00D-09 within 250 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. Virtual orbitals will be shifted by 0.300 hartree. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /cluster/software/Gaussian/g16_C.01/l716.exe) PT187825.100S Sat Dec 2 19:22:11 2023 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Zr O O O O O O O O N N C C C C C C C C C C 2.252354 -0.671834 -0.650755 -0.620074 -0.649657 -0.612268 -0.620157 -0.609982 -0.612189 0.098681 0.115141 0.107678 0.110077 0.131119 0.461875 0.165995 0.451393 0.166381 0.415237 0.143774 0.427212 -0.00000 -18.73124 -18.73103 -18.72977 -14.04408 -14.04136 -10.00026 -9.99914 -9.99888 -9.99760 -9.92410 -9.92346 -9.92252 -9.92244 -9.92198 -9.92194 -2.02267 -1.20594 -1.20413 -1.20008 -0.98102 -0.97781 -0.97705 -0.97457 -0.90187 -0.89522 -0.89479 -0.89155 -0.88280 -0.86792 -0.71137 -0.68487 -0.68173 -0.63848 -0.59356 -0.54544 -0.50379 -0.50103 -0.49234 -0.49026 -0.47249 -0.46389 -0.45622 -0.45154 -0.44131 -0.43051 -0.41755 -0.41567 -0.41077 -0.40708 -0.40162 -0.39989 -0.39336 -0.38658 -0.38367 -0.37614 -0.37176 -0.36290 -0.34852 -0.34701 -0.33340 -0.32329 -0.31615 -0.28061 -0.27138 -0.26891 -0.26648 -0.26452 -0.26311 -0.26040 -0.25795 -0.25649 -0.24968 -0.23283 -0.23147 -0.22987 -0.22918 -0.07537 -0.07163 -0.04385 -0.04231 -0.03763 -0.03151 -0.01531 -0.01215 -0.00617 0.00793 0.01012 0.01800 0.02292 0.03820 0.03978 0.04140 0.04688 0.04862 0.05086 0.05518 0.06108 0.06715 0.07141 0.07204 0.07563 0.07663 0.08197 0.09052 0.09904 0.10049 0.10368 0.10655 0.10739 0.10944 0.11161 0.11525 0.12143 0.12428 0.13370 0.13424 0.13691 0.13991 0.14717 0.14799 0.15366 0.15496 0.15683 0.16500 0.16569 0.17070 0.17131 0.17971 0.18143 0.18651 0.19125 0.19218 0.20096 0.20634 0.21359 0.21552 0.21763 0.22317 0.23185 0.23325 0.23906 0.24018 0.24704 0.25143 0.25710 0.26683 0.26997 0.27378 0.27878 0.28508 0.28846 0.29216 0.29573 0.29822 0.30172 0.30438 0.30997 0.31218 0.31931 0.32633 0.33148 0.33538 0.33863 0.34142 0.34168 0.34522 0.34973 0.35311 0.35470 0.35552 0.36052 0.36541 0.36594 0.36802 0.37094 0.37562 0.37799 0.38111 0.38541 0.38977 0.39297 0.39593 0.39663 0.40219 0.40504 0.40709 0.40957 0.41080 0.41715 0.41881 0.42192 0.42654 0.42681 0.43221 0.43675 0.44118 0.44544 0.45483 0.45838 0.46134 0.46272 0.46392 0.47215 0.47539 0.47782 0.47826 0.48319 0.48765 0.49733 0.50030 0.50089 0.50141 0.50437 0.50964 0.51475 0.52120 0.53119 0.53267 0.53544 0.54192 0.54947 0.55437 0.55829 0.56293 0.56406 0.56662 0.57543 0.58301 0.58986 0.59161 0.59299 0.60099 0.60769 0.61011 0.61888 0.62122 0.62652 0.63321 0.64214 0.64737 0.64957 0.65426 0.65622 0.65833 0.66691 0.67002 0.67354 0.68266 0.68910 0.70106 0.70979 0.71587 0.72036 0.72660 0.73315 0.74187 0.74495 0.75164 0.76247 0.76531 0.77152 0.77459 0.77601 0.78535 0.79153 0.79474 0.80644 0.80796 0.81985 0.82342 0.83487 0.84527 0.84788 0.85400 0.85923 0.86470 0.86628 0.87290 0.87792 0.88212 0.89032 0.89792 0.90410 0.91441 0.91847 0.92359 0.92758 0.93362 0.93515 0.94360 0.95514 0.95809 0.96110 0.96995 0.97290 0.98203 0.98564 0.98838 0.99234 0.99923 1.00806 1.01471 1.01629 1.02728 1.03497 1.04168 1.04292 1.04641 1.05635 1.07051 1.07566 1.07878 1.08413 1.09639 1.09950 1.10518 1.11182 1.11633 1.12474 1.12889 1.13070 1.13560 1.14158 1.14378 1.15614 1.15830 1.17342 1.18650 1.19106 1.19476 1.20266 1.20729 1.20807 1.21439 1.22092 1.23019 1.23950 1.24249 1.24817 1.27068 1.27221 1.27357 1.28485 1.29113 1.29752 1.30881 1.31039 1.32198 1.32677 1.33870 1.34781 1.35579 1.36022 1.36614 1.37281 1.38706 1.39338 1.41530 1.42069 1.42551 1.43187 1.45657 1.46515 1.46546 1.47597 1.48245 1.51263 1.52015 1.52879 1.53411 1.54453 1.55120 1.56952 1.58703 1.59087 1.60702 1.61104 1.62422 1.63041 1.63981 1.65042 1.65751 1.66186 1.66748 1.66839 1.67642 1.68311 1.68980 1.69872 1.70253 1.71372 1.72689 1.73036 1.73697 1.74143 1.74821 1.74999 1.75357 1.76200 1.76753 1.77470 1.78598 1.80585 1.82115 1.83193 1.83644 1.85104 1.86356 1.86857 1.87993 1.88856 1.89886 1.91534 1.92338 1.94170 1.94782 1.95320 1.96357 1.96548 1.98182 1.99615 1.99820 2.01000 2.01133 2.02416 2.03210 2.03530 2.04892 2.05881 2.07031 2.07104 2.07598 2.08595 2.09252 2.11053 2.12290 2.12918 2.14665 2.15385 2.15841 2.16654 2.17084 2.18736 2.19967 2.20759 2.21587 2.22459 2.23393 2.23505 2.24343 2.24762 2.25549 2.26119 2.27720 2.29070 2.29507 2.30115 2.30899 2.31359 2.32027 2.33179 2.33956 2.34368 2.35030 2.36530 2.38180 2.38711 2.39242 2.40647 2.41840 2.42532 2.42868 2.43788 2.44040 2.44927 2.45219 2.45725 2.48634 2.49792 2.52069 2.53968 2.54497 2.56542 2.56945 2.57554 2.59201 2.61495 2.62369 2.62997 2.63320 2.64334 2.65532 2.66425 2.67282 2.68543 2.68955 2.69631 2.70797 2.70998 2.71151 2.71444 2.72088 2.73001 2.73564 2.74787 2.75295 2.76740 2.77587 2.80487 2.81709 2.83805 2.85156 2.85315 2.86617 2.87512 2.89183 2.90351 2.91482 2.92340 2.92742 2.94355 2.94913 2.96282 2.96413 2.97776 2.98098 3.00087 3.00810 3.01406 3.02196 3.03316 3.03704 3.04649 3.04826 3.06120 3.06441 3.07502 3.08097 3.08510 3.09200 3.10779 3.11246 3.12109 3.13082 3.13372 3.14496 3.14984 3.15235 3.15937 3.16108 3.17534 3.18794 3.19530 3.20203 3.20880 3.21043 3.22786 3.23539 3.24513 3.24842 3.26425 3.27274 3.28412 3.28460 3.29604 3.30089 3.30173 3.31650 3.32087 3.32395 3.34064 3.34210 3.35325 3.35479 3.36824 3.37048 3.37654 3.38153 3.38812 3.38990 3.39442 3.40879 3.41458 3.42711 3.43481 3.44355 3.44833 3.45559 3.46497 3.46940 3.47550 3.47685 3.48397 3.50599 3.50721 3.51589 3.52166 3.52621 3.53322 3.54473 3.55631 3.56390 3.58364 3.59786 3.62096 3.62679 3.64458 3.65848 3.66406 3.67255 3.68046 3.69061 3.70364 3.72456 3.74782 3.77957 3.79017 3.79502 3.80715 3.83718 3.84903 3.88790 3.88924 3.90061 3.92040 3.92990 3.93965 3.94141 3.95344 3.97294 3.97865 3.98501 4.02107 4.05894 4.07988 4.09150 4.09936 4.12836 4.14847 4.16385 4.19893 4.24101 4.25503 4.28738 4.29219 4.34055 4.35655 4.40303 4.41291 4.43275 4.44544 4.45866 4.47268 4.49584 4.52516 4.55505 4.58854 4.59221 4.59727 4.61114 4.64734 4.65441 4.66277 4.67246 4.68484 4.72096 4.79594 4.80466 4.81283 4.83640 4.84863 4.97384 4.97647 4.98634 5.01082 5.04683 5.05070 5.05712 5.06024 5.07375 5.08116 5.08362 5.08649 5.08877 5.09720 5.09903 5.10583 5.11513 5.12528 5.12606 5.13113 5.17729 5.18601 5.20639 5.21269 5.22194 5.23345 5.26050 5.28307 5.28693 5.31375 5.31553 5.34747 5.36807 5.39536 5.40726 5.41319 5.41970 5.42789 5.44020 5.44589 5.44971 5.45557 5.46770 5.49428 5.50323 5.51108 5.52086 5.52433 5.69289 5.70488 5.70625 5.71222 5.75966 5.76521 5.79454 5.82605 5.89519 5.90292 5.93028 5.93442 5.94437 5.94793 6.03074 6.03419 6.04242 6.04526 6.12159 6.12716 6.13758 6.14317 6.31400 6.31764 6.32453 6.32871 6.34241 6.35040 6.35463 6.36063 6.42464 6.42496 6.43238 6.44131 6.44366 6.44384 6.46486 6.48171 6.51393 6.54805 6.55750 6.58332 6.64498 6.65246 6.66315 6.67366 6.68476 6.69414 6.69700 6.70195 6.75263 6.75593 6.77307 6.77835 6.95792 6.97095 6.97312 6.98131 7.05178 7.05757 7.06666 7.07603 7.07849 7.09557 7.10331 7.11724 7.13663 7.16030 7.17254 7.18801 19.59874 22.39379 22.40518 22.42475 22.44858 22.49676 22.54889 23.21159 23.23114 23.25074 23.27329 32.51815 32.56699 43.68313 43.69252 43.71366 43.73886 43.78139 43.79067 43.83722 43.86511 70.90594 Mulliken charges: 1 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 Zr O O O O O O O O N N C C C C C C C C C C H H H H H H H H H H H H 2.250771 -0.664575 -0.653456 -0.617760 -0.648327 -0.612132 -0.621918 -0.609102 -0.612916 0.088716 0.112138 -0.205576 -0.193394 -0.192361 0.458125 -0.159062 0.452642 -0.166505 0.415094 -0.180846 0.423561 0.166638 0.147161 0.161118 0.143177 0.161502 0.168232 0.157610 0.165924 0.160638 0.173931 0.157645 0.173304 -0.00000 1.30674596e-01 -2.64696050e+00 -2.79795648e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3321 -6.7279 -0.7112 6.7735 -191.0301 -120.3038 -218.8218 -18.4129 -17.3196 7.8255 -14.3115 56.4148 -42.1032 -18.4129 -17.3196 7.8255 29.3934 -38.7075 -21.0056 -42.8619 -86.1086 8.7451 -20.9673 -45.8484 -8.3872 -28.7432 -4208.2123 -1124.0663 -3861.9494 -442.1381 -504.0670 -326.5624 85.9292 302.8426 307.4967 -811.0388 -1345.2982 -706.5057 -41.6742 -41.5481 -228.3120 0 -1146.2621716 9.294E-10 8.219E-5 -10.6402793,41.942993,-31.3027137,-13.6895321,-12.8766864,5.8180786 C01 [X(C10H12N2O8Zr1)] 0.1306746 -2.6469605 -0.2797956 0.000096549 0.000026303 -0.000014762 0.000090370 0.000141511 -0.000034939 0.000128097 -0.000082658 0.000004040 0.000033563 0.000040654 -0.000010071 0.000115423 -0.000012389 -0.000008264 0.000043180 0.000223377 -0.000045540 0.000089485 -0.000184559 0.000026310 -0.000050563 0.000104838 -0.000015165 0.000118494 -0.000099289 0.000007884 -0.000036684 0.000075515 -0.000010664 0.000010232 -0.000081393 0.000014410 -0.000093411 0.000014012 0.000005874 -0.000062991 -0.000052191 0.000015605 -0.000035279 0.000121400 -0.000019503 0.000037186 0.000166447 -0.000034644 0.000000907 -0.000125735 0.000023476 0.000077960 -0.000133463 0.000017654 -0.000055142 0.000123555 -0.000017982 -0.000023951 0.000087675 -0.000014064 0.000051135 -0.000126722 0.000018994 0.000098075 -0.000076758 0.000005188 -0.000106050 -0.000003402 0.000010359 -0.000147457 0.000035364 0.000006895 -0.000051605 -0.000035606 0.000011368 -0.000105553 -0.000097339 0.000027892 -0.000034545 0.000083844 -0.000012527 -0.000086000 0.000158788 -0.000021771 -0.000038444 -0.000096141 0.000021515 -0.000022623 -0.000181755 0.000036090 -0.000027107 0.000178444 -0.000030879 -0.000117121 0.000134423 -0.000014413 0.000092412 -0.000165057 0.000022447 0.000011459 -0.000161691 0.000029186 367.3395999999999 AuxInfo=1/0/N:12,13,14,18,16,20,15,19,17,21,10,11,2,6,4,8,3,7,5,9;1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14,15,16,17,18,19,20);/CRV:7.3,8.3,9.3,10.3,13-1,14.1,15-1,16.1,17-1,18.1,19-1,20.1;/rA:33ZrOOOOO1O1O1O1N4NCCCC3CC3CC3CC3HHHHHHHHHHHH/rB:s1;s1;s1;s1;;;;;s1;;s10;s11s12;s10;s2s6s14;s11;s3s7s16;s10;s4s8s18;s11;s5s9s20;s12;s12;s13;s13;s14;s14;s16;s16;s18;s18;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-C68-9 MARCOF Step 5 - PBEPBE-GD3MBJ-SMD(water)_def2-TZVP-TZVPD-SDD ES64L-G16RevC.01 2-Dec-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RPBEPBE Gen Freq #P# PBEPBE/CHKBASIS # GEOM=CHECK # GUESS=READ # NOSYMM # INT=ULTRAFINE# EMPIRICALDISPERSION=GD3BJ # IOP(3/174=1000000,3/175=358940,3/177=12092,3/178=5938951) # SCRF=(SMD,SOLVENT=WATER) # CPHF=(GRID=FINEGRID) #SCF=(VSHIFT=300,NOSYM,MAXCYCLE=250) # FREQ 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 0 367.3395999999999 AuxInfo=1/0/N:12,13,14,18,16,20,15,19,17,21,10,11,2,6,4,8,3,7,5,9;1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14,15,16,17,18,19,20);/CRV:7.3,8.3,9.3,10.3,13-1,14.1,15-1,16.1,17-1,18.1,19-1,20.1;/rA:33ZrOOOOO1O1O1O1N4NCCCC3CC3CC3CC3HHHHHHHHHHHH/rB:s1;s1;s1;s1;;;;;s1;;s10;s11s12;s10;s2s6s14;s11;s3s7s16;s10;s4s8s18;s11;s5s9s20;s12;s12;s13;s13;s14;s14;s16;s16;s18;s18;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; NPROCSHARED=32 LINDAWORKERS=cib68-9:1,cib68-10:1,cib68-11:1,cib69-1:1 MEM=30000MB CHK=Zr-EDTA_conf3 #P # PBEPBE/CHKBASIS # GEOM=CHECK # GUESS=READ # NOSYMM # INT=ULTRAFIN 1/10=4,29=2,30=1,38=1/1,3 2/12=2,15=1,40=1/2 3/5=7,6=2,11=2,14=-4,25=1,30=1,67=1,70=32201,71=2,72=1,74=1009,75=-5,116=-2,124=41,140=1,174=1000000,175=358940,177=12092,178=5938951/1,2,3 4/5=1,9=2/1 5/5=2,7=250,10=300,38=6,53=1,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,31=1,60=4/2 6/7=2,8=2,9=2,10=2,28=1/1 7/8=1,10=1,25=1,30=1/1,2,3,16 1/10=4,30=1/3 99//99 Step 5 - PBEPBE-GD3MBJ-SMD(water)_def2-TZVP-TZVPD-SDD Redundant internal coordinates found in file. (old form). 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 90 16 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 89.9043000 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 192.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 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 (Enter /cluster/software/Gaussian/g16_C.01/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 1 1 1 2 3 4 5 6 7 8 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 16 16 16 18 18 18 20 20 20 2 3 4 5 10 11 15 17 19 21 15 17 19 21 12 14 18 13 16 20 13 22 23 24 25 15 26 27 17 28 29 19 30 31 21 32 33 2.2092 2.2294 2.2025 2.1959 2.4635 2.5006 1.3033 1.302 1.304 1.3003 1.2407 1.2416 1.2399 1.2407 1.489 1.4737 1.4777 1.4817 1.4749 1.4762 1.5067 1.0982 1.1018 1.0988 1.1026 1.5214 1.1002 1.101 1.525 1.0994 1.1012 1.5196 1.1001 1.1004 1.515 1.1003 1.1001 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 2 2 2 2 2 3 3 3 3 4 4 4 5 5 10 1 1 1 1 1 1 1 12 12 14 1 1 1 13 13 16 10 10 10 13 13 22 11 11 11 12 12 24 10 10 10 15 15 26 2 2 6 11 11 11 17 17 28 3 3 7 10 10 10 19 19 30 4 4 8 11 11 11 21 21 32 5 5 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 3 4 5 10 11 4 5 10 11 5 10 11 10 11 11 15 17 19 21 12 14 18 14 18 18 13 16 20 16 20 20 13 22 23 22 23 23 12 24 25 24 25 25 15 26 27 26 27 27 6 14 14 17 28 29 28 29 29 7 16 16 19 30 31 30 31 31 8 18 18 21 32 33 32 33 33 9 20 20 164.5427 102.7515 85.6905 67.6911 127.235 81.3186 95.6351 127.094 66.8731 159.1336 68.8216 91.9199 97.7829 68.1498 71.4648 122.9177 122.0807 124.1022 126.673 111.6097 106.6951 106.63 112.5306 108.6575 110.5587 110.4567 105.154 107.6857 113.9719 109.5629 109.7651 111.4124 107.4437 110.0422 110.3462 110.2909 107.1772 110.9883 107.2488 110.3037 110.7242 110.159 107.3126 109.4723 109.4322 111.4785 107.5027 110.8924 107.9599 124.4046 114.982 120.6074 109.2908 109.9121 111.5284 107.4313 110.4777 108.1076 124.3962 115.1294 120.4672 110.4267 109.5525 110.9938 106.7548 111.1493 107.8275 124.164 114.7896 120.9928 110.9899 109.5268 111.1506 106.1449 111.2438 107.5904 124.1779 114.5589 121.199 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 3 4 5 10 11 2 4 5 10 11 2 3 5 10 11 2 3 4 10 11 2 2 2 3 3 3 4 4 4 5 5 5 11 11 11 2 2 2 3 3 3 4 4 4 5 5 5 10 10 10 1 1 1 1 1 1 1 1 1 1 1 14 14 14 18 18 18 1 1 1 12 12 12 18 18 18 1 1 1 12 12 12 14 14 14 1 1 1 16 16 16 20 20 20 1 1 1 13 13 13 20 20 20 1 1 1 13 13 13 16 16 16 10 10 10 22 22 22 23 23 23 10 10 26 26 27 27 11 11 28 28 29 29 10 10 30 30 31 31 11 11 32 32 33 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 15 15 17 17 19 19 21 21 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 15 15 15 15 15 17 17 17 17 17 19 19 19 19 19 21 21 21 21 21 12 14 18 12 14 18 12 14 18 12 14 18 12 14 18 13 16 20 13 16 20 13 16 20 13 16 20 13 16 20 6 14 7 16 8 18 9 20 13 22 23 13 22 23 13 22 23 15 26 27 15 26 27 15 26 27 19 30 31 19 30 31 19 30 31 12 24 25 12 24 25 12 24 25 17 28 29 17 28 29 17 28 29 21 32 33 21 32 33 21 32 33 11 24 25 11 24 25 11 24 25 2 6 2 6 2 6 3 7 3 7 3 7 4 8 4 8 4 8 5 9 5 9 5 9 166.2729 -89.974 70.7093 -29.5272 12.4495 169.9062 63.3122 -95.8784 8.3156 -32.5458 36.4368 -158.7448 -75.7343 -23.2274 -92.4896 -152.5264 42.9328 -37.4553 -85.7621 -19.3705 159.1516 35.847 -82.3306 -26.0683 -149.3729 92.4495 -86.3397 150.3558 32.1781 77.0872 -46.2174 -164.395 13.3199 -109.9846 131.8377 -25.4033 -148.7899 94.204 161.9419 38.5553 -78.4509 82.2265 -41.16 -158.1662 -91.4217 145.1917 28.1855 15.3361 -108.0505 134.9433 -162.9923 16.1201 -160.2421 18.7889 -169.1119 8.2427 -171.7723 5.3352 -40.9113 80.0656 -163.5655 79.0132 -160.0098 -43.641 -158.2115 -37.2346 79.1342 -40.52 77.061 -163.5857 -163.2499 -45.6689 73.6844 75.0488 -167.3701 -48.0169 -39.4809 77.8231 -163.2121 80.952 -161.744 -42.7792 -155.0905 -37.7864 81.1784 -42.4581 78.6047 -164.8364 75.6548 -163.2825 -46.7235 -160.9257 -39.863 76.696 -43.0442 74.624 -165.4917 -164.155 -46.4868 73.3975 72.5352 -169.7966 -49.9123 -35.6958 81.1808 -160.0672 84.4777 -158.6457 -39.8936 -149.6583 -32.7817 85.9703 56.9501 -62.0435 179.4125 -62.3142 178.6922 60.1481 179.4614 60.4678 -58.0762 20.3379 -160.513 -98.4459 80.7033 143.7502 -37.1007 21.0149 -159.9128 -98.2012 80.8711 144.0892 -36.8385 24.3559 -158.1975 -94.6619 82.7846 147.9972 -34.5562 23.5419 -159.2556 -95.3899 81.8127 147.8604 -34.9371 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00193 0.00273 0.00284 0.00304 0.00501 0.00566 0.00712 0.00760 0.01079 0.01189 0.01800 0.02012 0.02241 0.02592 0.02681 0.02726 0.02853 0.02999 0.03145 0.03434 0.03572 0.03649 0.03716 0.03853 0.03873 0.03915 0.04044 0.04247 0.04381 0.04620 0.04941 0.05009 0.05167 0.05578 0.06485 0.06849 0.06951 0.07245 0.07393 0.07728 0.07747 0.07921 0.08352 0.08909 0.09314 0.09507 0.10087 0.10196 0.10451 0.10511 0.11306 0.12262 0.12955 0.14751 0.17585 0.18099 0.18395 0.19510 0.20086 0.20208 0.20550 0.20810 0.23803 0.24013 0.24254 0.25097 0.25532 0.26062 0.26930 0.27682 0.27759 0.28923 0.29423 0.31815 0.31913 0.32030 0.32065 0.32128 0.32205 0.32686 0.32777 0.32791 0.32808 0.32883 0.32971 0.38041 0.38325 0.38414 0.39246 0.69638 0.69824 0.70087 0.70292 Angle between quadratic step and forces= 60.94 degrees. 1 2 0.00000616 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 4.17470 4.21298 4.16209 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-0.64295 0.42509 -2.76107 -1.65217 1.44486 2.58303 -0.60313 0.41087 -2.77954 -1.66488 1.42789 2.58064 -0.60978 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000029 0.000006 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.866336e-11 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 1 1 1 2 3 4 5 6 7 8 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 16 16 16 18 18 18 20 20 20 2 3 4 5 10 11 15 17 19 21 15 17 19 21 12 14 18 13 16 20 13 22 23 24 25 15 26 27 17 28 29 19 30 31 21 32 33 2.2092 2.2294 2.2025 2.1959 2.4635 2.5006 1.3033 1.302 1.304 1.3003 1.2407 1.2416 1.2399 1.2407 1.489 1.4737 1.4777 1.4817 1.4749 1.4762 1.5067 1.0982 1.1018 1.0988 1.1026 1.5214 1.1002 1.101 1.525 1.0994 1.1012 1.5196 1.1001 1.1004 1.515 1.1003 1.1001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 2 2 2 2 2 3 3 3 3 4 4 4 5 5 10 1 1 1 1 1 1 1 12 12 14 1 1 1 13 13 16 10 10 10 13 13 22 11 11 11 12 12 24 10 10 10 15 15 26 2 2 6 11 11 11 17 17 28 3 3 7 10 10 10 19 19 30 4 4 8 11 11 11 21 21 32 5 5 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 3 4 5 10 11 4 5 10 11 5 10 11 10 11 11 15 17 19 21 12 14 18 14 18 18 13 16 20 16 20 20 13 22 23 22 23 23 12 24 25 24 25 25 15 26 27 26 27 27 6 14 14 17 28 29 28 29 29 7 16 16 19 30 31 30 31 31 8 18 18 21 32 33 32 33 33 9 20 20 164.5427 102.7515 85.6905 67.6911 127.235 81.3186 95.6351 127.094 66.8731 159.1336 68.8216 91.9199 97.7829 68.1498 71.4648 122.9177 122.0807 124.1022 126.673 111.6097 106.6951 106.63 112.5306 108.6575 110.5587 110.4567 105.154 107.6857 113.9719 109.5629 109.7651 111.4124 107.4437 110.0422 110.3462 110.2909 107.1772 110.9883 107.2488 110.3037 110.7242 110.159 107.3126 109.4723 109.4322 111.4785 107.5027 110.8924 107.9599 124.4046 114.982 120.6074 109.2908 109.9121 111.5284 107.4313 110.4777 108.1076 124.3962 115.1294 120.4672 110.4267 109.5525 110.9938 106.7548 111.1493 107.8275 124.164 114.7896 120.9928 110.9899 109.5268 111.1506 106.1449 111.2438 107.5904 124.1779 114.5589 121.199 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 3 4 5 10 11 2 4 5 10 11 2 3 5 10 11 2 3 4 10 11 2 2 2 3 3 3 4 4 4 5 5 5 11 11 11 2 2 2 3 3 3 4 4 4 5 5 5 10 10 10 1 1 1 1 1 1 1 1 1 1 1 14 14 14 18 18 18 1 1 1 12 12 12 18 18 18 1 1 1 12 12 12 14 14 14 1 1 1 16 16 16 20 20 20 1 1 1 13 13 13 20 20 20 1 1 1 13 13 13 16 16 16 10 10 10 22 22 22 23 23 23 10 10 26 26 27 27 11 11 28 28 29 29 10 10 30 30 31 31 11 11 32 32 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 15 15 17 17 19 19 21 21 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 21 21 21 21 21 15 15 15 15 15 17 17 17 17 17 19 19 19 19 19 21 21 21 21 21 12 14 18 12 14 18 12 14 18 12 14 18 12 14 18 13 16 20 13 16 20 13 16 20 13 16 20 13 16 20 6 14 7 16 8 18 9 20 13 22 23 13 22 23 13 22 23 15 26 27 15 26 27 15 26 27 19 30 31 19 30 31 19 30 31 12 24 25 12 24 25 12 24 25 17 28 29 17 28 29 17 28 29 21 32 33 21 32 33 21 32 33 11 24 25 11 24 25 11 24 25 2 6 2 6 2 6 3 7 3 7 3 7 4 8 4 8 4 8 5 9 5 9 5 166.2729 -89.974 70.7093 -29.5272 12.4495 169.9062 63.3122 -95.8784 8.3156 -32.5458 36.4368 -158.7448 -75.7343 -23.2274 -92.4896 -152.5264 42.9328 -37.4553 -85.7621 -19.3705 159.1516 35.847 -82.3306 -26.0683 -149.3729 92.4495 -86.3397 150.3558 32.1781 77.0872 -46.2174 -164.395 13.3199 -109.9846 131.8377 -25.4033 -148.7899 94.204 161.9419 38.5553 -78.4509 82.2265 -41.16 -158.1662 -91.4217 145.1917 28.1855 15.3361 -108.0505 134.9433 -162.9923 16.1201 -160.2421 18.7889 -169.1119 8.2427 -171.7723 5.3352 -40.9113 80.0656 -163.5655 79.0132 -160.0098 -43.641 -158.2115 -37.2346 79.1342 -40.52 77.061 -163.5857 -163.2499 -45.6689 73.6844 75.0488 -167.3701 -48.0169 -39.4809 77.8231 -163.2121 80.952 -161.744 -42.7792 -155.0905 -37.7864 81.1784 -42.4581 78.6047 -164.8364 75.6548 -163.2825 -46.7235 -160.9257 -39.863 76.696 -43.0442 74.624 -165.4917 -164.155 -46.4868 73.3975 72.5352 -169.7966 -49.9123 -35.6958 81.1808 -160.0672 84.4777 -158.6457 -39.8936 -149.6583 -32.7817 85.9703 56.9501 -62.0435 179.4125 -62.3142 178.6922 60.1481 179.4614 60.4678 -58.0762 20.3379 -160.513 -98.4459 80.7033 143.7502 -37.1007 21.0149 -159.9128 -98.2012 80.8711 144.0892 -36.8385 24.3559 -158.1975 -94.6619 82.7846 147.9972 -34.5562 23.5419 -159.2556 -95.3899 81.8127 147.8604 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0784567489 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.209155 0.000000 2.229411 4.398248 0.000000 2.202484 3.446624 2.887716 0.000000 2.195916 2.995554 3.279291 4.325680 0.000000 4.288194 2.250585 6.504533 5.341307 4.353004 0.000000 4.291974 6.489115 2.250226 4.107694 5.201162 8.518516 0.000000 4.303372 4.814002 5.048160 2.247980 6.346519 6.157175 5.747325 0.000000 4.322280 5.133767 4.670727 6.303639 2.245600 5.998359 6.032098 8.308901 0.000000 2.463508 2.611030 4.202864 2.645636 3.515120 3.586213 5.647824 3.595779 5.283161 0.000000 2.500569 4.221182 2.616085 3.387152 2.643401 5.690238 3.586196 5.164610 3.602609 2.899178 0.000000 3.314796 4.013096 4.431150 3.268440 4.031758 4.838101 5.355880 4.038403 5.315632 1.489010 2.462680 0.000000 3.322398 4.424587 4.016808 3.938022 3.326707 5.365555 4.851350 5.226675 4.103047 2.474914 1.481740 1.506651 0.000000 3.213523 2.384974 5.232649 3.952560 3.551846 2.403357 6.887125 4.798606 5.161525 1.473735 3.778575 2.463887 3.142010 0.000000 3.115800 1.303290 5.336587 4.170557 3.461876 1.240681 7.301570 5.181591 5.321480 2.445699 4.531636 3.773224 4.305889 1.521412 0.000000 3.218161 5.218817 2.388993 3.303742 3.902037 6.890552 2.405683 4.919999 4.777441 3.737076 1.474934 3.118241 2.479283 4.916083 5.676913 0.000000 3.122345 5.324215 1.302049 3.240411 4.040367 7.306012 1.241629 5.120676 5.073134 4.495294 2.446855 4.298572 3.783461 5.678920 6.091221 1.524972 0.000000 3.214993 3.098885 4.825338 2.381437 4.775869 4.017705 6.118703 2.405598 6.694656 1.477713 4.059369 2.410105 3.726086 2.425911 3.032639 4.515382 5.103102 0.000000 3.125975 3.710744 4.147662 1.303967 5.120188 5.183017 5.185036 1.239867 7.099337 2.461772 4.092738 3.091712 4.197402 3.724936 4.111971 4.087295 4.353076 1.519620 0.000000 3.267253 4.878742 3.053844 4.659272 2.371344 6.236091 3.972076 6.587755 2.404546 4.094646 1.476224 3.733758 2.416536 4.624844 5.201170 2.413972 2.990263 5.386611 5.484784 0.000000 3.150147 4.230073 3.578688 5.070544 1.300281 5.394789 5.069383 7.084772 1.240729 4.195162 2.465055 4.270913 3.145680 4.298812 4.530493 3.695211 4.008090 5.567398 5.883335 1.514952 0.000000 3.597746 4.589571 4.319917 2.895699 4.711463 5.652552 4.889525 3.375338 6.052046 2.098490 2.739174 1.098226 2.150978 3.362979 4.541104 2.838424 3.985325 2.443489 2.636620 4.158093 4.938081 0.000000 4.308024 4.627443 5.528707 4.215202 4.819757 4.971184 6.377855 4.575594 5.916479 2.134379 3.419769 1.101786 2.152968 2.606976 4.092058 4.087555 5.357873 2.820936 3.782951 4.540488 5.000239 1.770517 0.000000 3.578995 4.287230 4.563610 4.639965 2.969087 4.897411 5.655075 5.995676 3.477329 2.755214 2.090082 2.156153 1.098791 2.878681 3.984927 3.379229 4.536135 4.171556 4.892047 2.468559 2.719054 3.068965 2.502883 0.000000 4.328186 5.523302 4.653121 4.709034 4.256523 6.377441 5.018015 5.800878 4.621109 3.430510 2.131905 2.151894 1.102573 4.098926 5.358271 2.654078 4.131982 4.527182 4.909516 2.811643 3.817112 2.493299 2.480944 1.773149 0.000000 3.469537 2.938313 5.312346 4.589616 3.134263 2.837143 6.921563 5.676684 4.351574 2.112139 3.513619 2.604482 2.762121 1.100184 2.128829 4.831837 5.698591 3.369821 4.552654 4.074739 3.641887 3.663069 2.691969 2.148863 3.666298 0.000000 4.235113 3.238424 6.218958 4.618672 4.631505 2.631938 7.749595 4.988872 6.107354 2.138331 4.654541 2.852997 3.777360 1.101043 2.172958 5.699785 6.574305 2.609119 4.096037 5.561048 5.306838 3.681198 2.579365 3.534164 4.574254 1.780377 0.000000 3.440368 5.268419 2.938920 2.836640 4.554813 6.882644 2.838805 4.050466 5.677763 3.450588 2.118608 2.745777 2.642649 4.796909 5.659214 1.099359 2.130390 3.926183 3.373150 3.367596 4.541643 2.114910 3.668549 3.694961 2.780900 4.908547 5.436276 0.000000 4.251697 6.217660 3.238971 4.370583 4.587978 7.773919 2.625434 5.824394 4.991553 4.620665 2.140134 3.747818 2.871507 5.716085 6.589216 1.101221 2.170998 5.449370 5.074470 2.608175 4.086252 3.466084 4.560148 3.720105 2.625561 5.491871 6.443968 1.781520 0.000000 3.481591 2.689095 5.334145 2.897405 5.008681 3.388639 6.859932 2.843382 7.050673 2.117099 4.829404 3.351970 4.570882 2.510680 2.596094 5.404434 5.823834 1.100146 2.117417 6.040997 5.977401 3.527707 3.674874 4.837955 5.460718 3.588321 2.610048 4.904284 6.389738 0.000000 4.232206 4.069172 5.714663 3.253235 5.635839 4.575476 6.767687 2.629588 7.393239 2.135345 4.651060 2.536268 4.023495 2.869555 3.746554 5.027716 5.812481 1.100413 2.174124 6.013407 6.303885 2.463010 2.545384 4.494226 4.633804 3.754624 2.649768 4.304698 5.837158 1.778341 0.000000 3.573882 5.430601 2.655000 4.873612 2.885564 7.017330 3.302394 6.910415 2.827249 4.861078 2.115593 4.563247 3.346350 5.524190 5.955818 2.463792 2.527389 6.024890 5.871672 1.100301 2.105414 4.800828 5.456896 3.549105 3.644630 5.069465 6.501590 3.545714 2.552929 6.669523 6.720093 0.000000 4.272706 5.740837 4.052386 5.510358 3.244337 6.851021 4.581146 7.271236 2.632120 4.673705 2.135751 4.020215 2.533294 5.110216 5.878158 2.899184 3.748759 6.005067 6.209611 1.100110 2.170962 4.471841 4.634856 2.476493 2.527759 4.415714 5.928442 3.795163 2.702774 6.732824 6.481439 1.775536 0.000000 0.3516518 0.2946377 0.2155834 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. 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= 926 926 926 926 926 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1146.26217164708 -1146.26217165 1 1.108937792473e+03 -6.663401065055e+03 2.408186602758e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3932160000 LenX= 3930386188 LenY= 3929516632 Requested convergence on RMS density matrix=1.00D-08 within 250 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. Virtual orbitals will be shifted by 0.300 hartree. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 40. 15232 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 3932160000 using IRadAn= 4. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 870000000 NMat= 99 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 5.95D-14 1.00D-09 XBig12= 2.82D+02 3.80D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 5.95D-14 1.00D-09 XBig12= 8.83D+01 1.61D+00. 99 vectors produced by pass 2 Test12= 5.95D-14 1.00D-09 XBig12= 1.16D+00 7.18D-02. 99 vectors produced by pass 3 Test12= 5.95D-14 1.00D-09 XBig12= 4.82D-03 4.56D-03. 99 vectors produced by pass 4 Test12= 5.95D-14 1.00D-09 XBig12= 8.77D-06 1.84D-04. 68 vectors produced by pass 5 Test12= 5.95D-14 1.00D-09 XBig12= 7.82D-09 5.09D-06. 17 vectors produced by pass 6 Test12= 5.95D-14 1.00D-09 XBig12= 5.77D-12 1.55D-07. 3 vectors produced by pass 7 Test12= 5.95D-14 1.00D-09 XBig12= 5.40D-15 5.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 583 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 306.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 328.998 13.977 270.900 9.482 -4.637 319.107 379.500 13.408 319.986 11.931 -4.760 372.604 (Enter /cluster/software/Gaussian/g16_C.01/l716.exe) PT147770.300S Sat Dec 2 20:40:01 2023 -18.73124 -18.73103 -18.72977 -14.04408 -14.04136 -10.00026 -9.99914 -9.99888 -9.99760 -9.92410 -9.92346 -9.92252 -9.92244 -9.92198 -9.92194 -2.02267 -1.20594 -1.20413 -1.20008 -0.98102 -0.97781 -0.97705 -0.97457 -0.90187 -0.89522 -0.89479 -0.89155 -0.88280 -0.86792 -0.71137 -0.68487 -0.68173 -0.63848 -0.59356 -0.54544 -0.50379 -0.50103 -0.49234 -0.49026 -0.47249 -0.46389 -0.45622 -0.45154 -0.44131 -0.43051 -0.41755 -0.41567 -0.41077 -0.40708 -0.40162 -0.39989 -0.39336 -0.38658 -0.38367 -0.37614 -0.37176 -0.36290 -0.34852 -0.34701 -0.33340 -0.32329 -0.31615 -0.28061 -0.27138 -0.26891 -0.26648 -0.26452 -0.26311 -0.26040 -0.25795 -0.25649 -0.24968 -0.23283 -0.23147 -0.22987 -0.22918 -0.07537 -0.07163 -0.04385 -0.04231 -0.03763 -0.03151 -0.01531 -0.01215 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2.32027 2.33179 2.33956 2.34368 2.35030 2.36530 2.38180 2.38711 2.39242 2.40647 2.41840 2.42532 2.42868 2.43788 2.44040 2.44927 2.45219 2.45725 2.48634 2.49792 2.52069 2.53968 2.54497 2.56542 2.56945 2.57554 2.59201 2.61495 2.62369 2.62997 2.63320 2.64334 2.65532 2.66425 2.67282 2.68543 2.68955 2.69631 2.70797 2.70998 2.71151 2.71444 2.72088 2.73001 2.73564 2.74787 2.75295 2.76740 2.77587 2.80487 2.81709 2.83805 2.85156 2.85315 2.86617 2.87512 2.89183 2.90351 2.91482 2.92340 2.92742 2.94355 2.94913 2.96282 2.96413 2.97776 2.98098 3.00087 3.00810 3.01406 3.02196 3.03316 3.03704 3.04649 3.04826 3.06120 3.06441 3.07502 3.08097 3.08510 3.09200 3.10779 3.11246 3.12109 3.13082 3.13372 3.14496 3.14984 3.15235 3.15937 3.16108 3.17534 3.18794 3.19530 3.20203 3.20880 3.21043 3.22786 3.23539 3.24513 3.24842 3.26425 3.27274 3.28412 3.28460 3.29604 3.30089 3.30173 3.31650 3.32087 3.32395 3.34064 3.34210 3.35325 3.35479 3.36824 3.37048 3.37654 3.38153 3.38812 3.38990 3.39442 3.40879 3.41458 3.42711 3.43481 3.44355 3.44833 3.45559 3.46497 3.46940 3.47550 3.47685 3.48397 3.50599 3.50721 3.51589 3.52166 3.52621 3.53322 3.54473 3.55631 3.56390 3.58364 3.59786 3.62096 3.62679 3.64458 3.65848 3.66406 3.67255 3.68046 3.69061 3.70364 3.72456 3.74782 3.77957 3.79017 3.79502 3.80715 3.83718 3.84903 3.88790 3.88924 3.90061 3.92040 3.92990 3.93965 3.94141 3.95344 3.97294 3.97865 3.98501 4.02107 4.05894 4.07988 4.09150 4.09936 4.12836 4.14847 4.16385 4.19893 4.24101 4.25503 4.28738 4.29219 4.34055 4.35655 4.40303 4.41291 4.43275 4.44544 4.45866 4.47268 4.49584 4.52516 4.55505 4.58854 4.59221 4.59727 4.61114 4.64734 4.65441 4.66277 4.67246 4.68484 4.72096 4.79594 4.80466 4.81283 4.83640 4.84863 4.97384 4.97647 4.98634 5.01082 5.04683 5.05070 5.05712 5.06024 5.07375 5.08116 5.08362 5.08649 5.08877 5.09720 5.09903 5.10583 5.11513 5.12528 5.12606 5.13113 5.17729 5.18601 5.20639 5.21269 5.22194 5.23345 5.26050 5.28307 5.28693 5.31375 5.31553 5.34747 5.36807 5.39536 5.40726 5.41319 5.41970 5.42789 5.44020 5.44589 5.44971 5.45557 5.46770 5.49428 5.50323 5.51108 5.52086 5.52433 5.69289 5.70488 5.70625 5.71222 5.75966 5.76521 5.79454 5.82605 5.89519 5.90292 5.93028 5.93442 5.94437 5.94793 6.03074 6.03419 6.04242 6.04526 6.12159 6.12716 6.13758 6.14317 6.31400 6.31764 6.32453 6.32871 6.34241 6.35040 6.35463 6.36063 6.42464 6.42496 6.43238 6.44131 6.44366 6.44384 6.46486 6.48171 6.51393 6.54805 6.55750 6.58332 6.64498 6.65246 6.66315 6.67366 6.68476 6.69414 6.69700 6.70195 6.75263 6.75593 6.77307 6.77835 6.95792 6.97095 6.97312 6.98131 7.05178 7.05757 7.06666 7.07603 7.07849 7.09557 7.10331 7.11724 7.13663 7.16030 7.17254 7.18801 19.59874 22.39379 22.40518 22.42475 22.44858 22.49676 22.54889 23.21159 23.23114 23.25074 23.27329 32.51815 32.56699 43.68313 43.69252 43.71366 43.73886 43.78139 43.79067 43.83722 43.86511 70.90594 Mulliken charges: 1 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 Zr O O O O O O O O N N C C C C C C C C C C H H H H H H H H H H H H 2.250771 -0.664574 -0.653456 -0.617760 -0.648327 -0.612132 -0.621918 -0.609102 -0.612916 0.088716 0.112138 -0.205576 -0.193394 -0.192361 0.458125 -0.159062 0.452642 -0.166505 0.415094 -0.180846 0.423561 0.166638 0.147161 0.161118 0.143177 0.161502 0.168232 0.157610 0.165924 0.160638 0.173931 0.157645 0.173304 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Zr O O O O O O O O N N C C C C C C C C C C 2.250771 -0.664574 -0.653456 -0.617760 -0.648327 -0.612132 -0.621918 -0.609102 -0.612916 0.088716 0.112138 0.108223 0.110902 0.137374 0.458125 0.164472 0.452642 0.168064 0.415094 0.150103 0.423561 -0.00000 1.30674173e-01 -2.64696025e+00 -2.79795424e-01 3.28998459e+02 1.39767315e+01 2.70900419e+02 9.48153755e+00 -4.63693623e+00 3.19107199e+02 -0.0007 -0.0006 -0.0003 28.9164 39.9673 45.9372 61.0390 69.0106 73.2164 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 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 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 59.7975 60.5119 71.7838 78.7724 120.5247 130.4306 176.9165 180.0596 196.1786 225.1208 234.1278 237.9308 262.1812 281.0176 285.7593 299.1416 310.9439 316.3947 344.7739 353.0803 362.5968 401.8733 412.2985 445.4107 452.2110 461.4858 488.2233 526.5219 539.2903 571.2530 577.0985 579.4749 615.6190 645.4867 697.6227 702.4655 728.9145 737.4534 817.2117 854.8253 902.3747 918.1810 919.0989 930.4135 944.9248 950.2670 959.4207 981.6272 984.6289 1022.3838 1042.2696 1074.8323 1080.6559 1100.5712 1159.2497 1225.7927 1229.0250 1234.9591 1239.6970 1256.1452 1260.8401 1263.3985 1270.4177 1275.7755 1288.7199 1312.8131 1321.4758 1330.0696 1330.8265 1352.4256 1392.7804 1400.4456 1404.0243 1406.1700 1409.8432 1430.8154 1437.0981 1563.0165 1564.4254 1569.2630 1579.6619 2980.9298 2987.5837 2989.8286 2990.4904 2994.3637 2996.3226 3029.8515 3040.9966 3042.7501 3044.6930 3047.0694 3049.4429 11.3454 13.0386 9.4786 8.2161 4.3547 8.5894 7.0073 5.6527 5.5940 8.9695 7.6342 6.2512 6.0099 5.5545 4.4628 5.1951 3.2742 4.3598 5.8219 6.4135 3.3672 7.2882 5.0367 3.5463 5.0969 3.5413 4.6490 3.8439 4.2844 3.4997 2.5871 2.7053 3.6166 3.3768 6.8070 6.3064 6.6779 6.7538 2.4939 3.3563 5.5792 5.0229 5.0148 3.5330 2.4559 2.8522 2.9700 2.6217 2.0245 2.8736 2.9027 2.6329 2.8126 2.5488 2.7443 1.3360 1.3559 1.3241 1.1762 4.0215 3.1933 1.5412 2.4983 1.9500 3.5271 1.6630 1.6447 1.7367 1.6056 1.3176 1.2411 1.1121 1.1528 1.1315 1.1472 1.0756 1.0969 11.4960 11.4625 11.4566 11.6335 1.0635 1.0621 1.0607 1.0618 1.0598 1.0594 1.1017 1.1023 1.1033 1.1040 1.1030 1.1007 0.0239 0.0281 0.0288 0.0300 0.0373 0.0861 0.1292 0.1080 0.1268 0.2678 0.2466 0.2085 0.2434 0.2584 0.2147 0.2739 0.1865 0.2571 0.4077 0.4711 0.2608 0.6935 0.5044 0.4145 0.6141 0.4444 0.6529 0.6279 0.7342 0.6729 0.5076 0.5352 0.8076 0.8289 1.9518 1.8335 2.0905 2.1641 0.9813 1.4450 2.6767 2.4949 2.4959 1.8020 1.2920 1.5175 1.6108 1.4884 1.1564 1.7697 1.8578 1.7921 1.9352 1.8189 2.1729 1.1827 1.2067 1.1898 1.0651 3.7386 2.9910 1.4494 2.3757 1.8700 3.4513 1.6887 1.6922 1.8102 1.6754 1.4199 1.4185 1.2851 1.3389 1.3182 1.3434 1.2973 1.3347 16.5471 16.5287 16.6225 17.1036 5.5680 5.5854 5.5865 5.5949 5.5984 5.6036 5.9589 6.0058 6.0181 6.0299 6.0337 6.0305 18.3516 11.6009 21.6312 8.6950 18.1122 36.5684 7.8108 6.1940 20.9317 53.8632 25.8264 29.7122 26.1126 0.2399 26.7559 46.6722 1.7262 34.2974 58.8461 273.0545 52.9034 42.1482 217.1843 26.3824 34.5579 175.9254 30.7666 75.9758 20.4708 6.0647 17.9107 5.0941 6.9846 87.1475 86.6757 105.1190 12.7177 168.1083 15.8922 66.7446 92.4948 187.5116 151.5151 108.4427 4.1691 21.7186 48.7249 32.1497 7.2692 70.2554 12.0816 21.6416 6.0680 34.3380 13.3597 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