Gaussian 16 2-Dec-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RHF Gen SP #P # HF/GEN 5D 7F # NOSYMM # SCRF=(SMD,SOLVENT=WATER) # SCF=(VSHIFT=1000,NOSYM,NOVARACC,MAXCYCLE=180,CONVER=4) # SP 323.9825999999999 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:33TiOOOOO1O1O1O1N4N4CCCC3CC3CC3CC3HHHHHHHHHHHH/rB:s1;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/5467870/Ti-EDTA_conf3/Gau-3724844.inp" -scrdir="/cluster/work/users/marcof/5467870/Ti-EDTA_conf3/" MEM=30000MB NPROCSHARED=32 LINDAWORKERS=cib66-5:1,cib66-7:1,cib66-8:1,cib67-1:1 CHK=Ti-EDTA_conf3 #P # HF/GEN 5D 7F # NOSYMM # SCRF=(SMD,SOLVENT=WATER) # SCF=(VSHIFT=10 1/38=1,172=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=7,8=11,11=9,25=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 48 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 47.9479467 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. NBasis= 821 RedAO= T EigKep= 1.78D-05 NBF= 821 NBsUse= 821 1.00D-06 EigRej= -1.00D+00 NBFU= 821 (5D, 7F) 1 S 8 1.000 2.1157569025e+05 3.1714945058e+04 7.2175476543e+03 2.0429394247e+03 6.6512896208e+02 2.3874942264e+02 9.2508691001e+01 3.6403919209e+01 2.3318151011e-04 1.8079690851e-03 9.3984311352e-03 3.8156853618e-02 1.2374757197e-01 2.9208551143e-01 4.1226800855e-01 2.1090534061e-01 S 4 1.000 2.3272624607e+02 7.1791209711e+01 1.1158534615e+01 4.6548135416e+00 -2.4920140738e-02 -1.1746490087e-01 5.6503342318e-01 5.6211101812e-01 S 2 1.000 6.8034629174e+00 1.1201076403e+00 -2.3011425503e-01 7.2103186735e-01 S 1 1.000 4.8080118839e-01 1.0000000000e+00 S 1 1.000 8.5157274977e-02 1.0000000000e+00 S 1 1.000 3.2657477046e-02 1.0000000000e+00 P 6 1.000 1.0631474732e+03 2.5156507061e+02 8.0408554854e+01 2.9768193269e+01 1.1736830556e+01 4.7142375230e+00 2.4690839320e-03 1.9773345523e-02 9.0987976672e-02 2.5559900413e-01 4.0489386764e-01 2.3693402558e-01 P 3 1.000 1.7796803704e+01 2.4272698680e+00 9.6823445537e-01 -2.7878639615e-02 5.5672914668e-01 1.0055447350e+00 P 1 1.000 3.7056694165e-01 1.0000000000e+00 P 1 1.000 1.0156100000e-01 1.0000000000e+00 D 4 1.000 3.7713384723e+01 1.0692931184e+01 3.6728446990e+00 1.3588590303e+00 1.1513835092e-02 6.7246343996e-02 2.1484207775e-01 3.8890892779e-01 D 1 1.000 4.9213295253e-01 4.3040835243e-01 D 1 1.000 1.6330520653e-01 2.3253305465e-01 D 1 1.000 5.4000000000e-02 1.0000000000e+00 F 1 1.000 5.6200000000e-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 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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 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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 22 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 23 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 24 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 25 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 26 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 27 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 28 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 29 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 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 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. Total charges None On-the-fly selection Water 78.355300 1.777849 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 0 323.9825999999999 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:33TiOOOOO1O1O1O1N4N4CCCC3CC3CC3CC3HHHHHHHHHHHH/rB:s1;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 2.029823 0.000000 2.025160 3.893601 0.000000 1.981130 3.118300 2.631300 0.000000 1.985984 2.639400 3.131236 3.929290 0.000000 4.046901 2.247273 5.991177 5.127806 3.775333 0.000000 4.042145 5.988324 2.247193 3.768717 5.140998 8.089010 0.000000 4.078472 4.481453 4.810927 2.247245 5.934430 6.032829 5.425103 0.000000 4.075314 4.823286 4.473350 5.931134 2.247513 5.456255 6.028993 7.999459 0.000000 2.272168 2.542583 4.014498 2.556709 3.110954 3.572078 5.501414 3.582940 5.012207 0.000000 2.266640 4.015288 2.538453 3.112033 2.555271 5.505877 3.571982 4.997654 3.585052 2.793175 0.000000 3.143190 3.960113 4.381540 3.192608 3.753998 4.863719 5.370559 4.065107 5.182125 1.488002 2.449165 0.000000 3.140791 4.383536 3.956975 3.760593 3.182797 5.374480 4.863086 5.171215 4.072336 2.449457 1.488325 1.500689 0.000000 3.004662 2.387884 4.954400 3.829624 3.047268 2.413284 6.704187 4.778746 4.795404 1.473894 3.684497 2.498140 3.172284 0.000000 2.896264 1.316410 4.893300 3.955760 2.933065 1.232905 6.924003 5.028101 4.886138 2.416502 4.361251 3.773657 4.302187 1.521660 0.000000 3.001190 4.954265 2.387037 3.049893 3.834755 6.705849 2.414275 4.770398 4.779617 3.680829 1.474459 3.168038 2.496837 4.864716 5.504503 0.000000 2.892748 4.893054 1.317397 2.928248 3.968605 6.926443 1.232281 4.861369 5.025643 4.358493 2.415769 4.298892 3.772355 5.504589 5.755924 1.521444 0.000000 3.038365 2.949026 4.628531 2.367637 4.361072 3.999206 5.924479 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3.817772 4.499573 4.819317 1.774533 0.000000 3.459669 4.371461 4.483500 4.496636 2.861904 4.983915 5.650965 5.974013 3.421392 2.767360 2.096948 2.148040 1.098109 2.950922 4.067256 3.382612 4.512485 4.179906 4.850730 2.422772 2.647026 3.062279 2.469955 0.000000 4.118355 5.471592 4.593129 4.497757 4.159455 6.433566 5.036289 5.732756 4.678666 3.414167 2.133350 2.157383 1.100834 4.171425 5.380971 2.643850 4.112560 4.497642 4.814645 2.841647 3.816553 2.470107 2.543466 1.774449 0.000000 3.280474 2.984736 5.067983 4.455841 2.674387 2.834415 6.801200 5.666275 3.998506 2.118580 3.467546 2.662866 2.837620 1.098824 2.139303 4.824593 5.574075 3.376740 4.512519 3.929198 3.321467 3.713337 2.741604 2.262073 3.795161 0.000000 4.024157 3.218597 5.966479 4.533991 4.127888 2.670885 7.612350 5.020907 5.748375 2.141296 4.592161 2.903851 3.833904 1.100175 2.170795 5.695545 6.438516 2.617053 4.080091 5.422028 4.982009 3.713233 2.651125 3.613332 4.698097 1.782996 0.000000 3.278684 5.065180 2.987039 2.683038 4.457768 6.796192 2.838150 3.970545 5.667170 3.459073 2.117827 2.828888 2.658638 4.818318 5.568402 1.098910 2.141399 3.914624 3.305490 3.376447 4.513568 2.251328 3.785786 3.709822 2.737789 4.965891 5.503018 0.000000 4.019947 5.966814 3.217362 4.131314 4.537481 7.615521 2.673850 5.721085 5.020508 4.588335 2.141577 3.828698 2.901678 5.696417 6.439605 1.100242 2.171000 5.412069 4.967451 2.617537 4.081499 3.605649 4.692318 3.713345 2.647094 5.510763 6.490976 1.783094 0.000000 3.362159 2.576718 5.105877 2.918773 4.580373 3.361059 6.626568 2.832818 6.724229 2.126524 4.715490 3.347441 4.550329 2.492617 2.545300 5.323244 5.633748 1.099364 2.115308 5.878782 5.686792 3.504348 3.677123 4.864818 5.444431 3.573990 2.563328 4.891982 6.339972 0.000000 4.039550 3.964278 5.538850 3.232351 5.227386 4.651448 6.604595 2.678672 7.139133 2.137867 4.544516 2.513287 3.988057 2.922143 3.758132 4.965322 5.667254 1.099074 2.173382 5.887340 6.053508 2.382433 2.572843 4.498608 4.609466 3.808536 2.734725 4.288036 5.827192 1.777496 0.000000 3.356154 5.110332 2.571492 4.576005 2.927990 6.640099 3.361597 6.708161 2.828583 4.718562 2.126915 4.550973 3.348122 5.332506 5.643263 2.493884 2.545346 5.877620 5.678182 1.099340 2.117147 4.863242 5.445561 3.508025 3.675127 4.906272 6.349192 3.575055 2.564340 6.498703 6.601550 0.000000 4.032935 5.542705 3.958280 5.226570 3.228048 6.617888 4.651366 7.123455 2.680253 4.546679 2.137119 3.987776 2.512810 4.975182 5.676904 2.921359 3.756588 5.886280 6.045732 1.099289 2.172965 4.496330 4.609844 2.385906 2.569460 4.303734 5.837896 3.806308 2.733365 6.602294 6.389127 1.777282 0.000000 0.3803811 0.3358753 0.2378726 1 Closed 1 1 1 -1941.68739609251 -1941.94876829608 -0.261372203573 -1942.62178875732 -0.673020461237 -1942.63367109291 -0.011882335595 -1942.63816762538 -0.004496532472 -1942.63998730012 -0.001819674740 -1942.63998730 6 1.940119608966e+03 -9.269439949659e+03 3.038248827854e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3932160000 LenX= 3930363526 LenY= 3929482744 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. PT7072.600S Sat Dec 2 17:11:22 2023 -20.57162 -20.55223 -20.55193 -20.54995 -20.54925 -18.11689 -18.11643 -18.11618 -15.63512 -15.63462 -11.39266 -11.39253 -11.39105 -11.39040 -11.28467 -11.28460 -11.28444 -11.28416 -11.27712 -11.27642 -3.11722 -2.02683 -2.02343 -2.02028 -1.44057 -1.43444 -1.43196 -1.43110 -1.34413 -1.33486 -1.33312 -1.33127 -1.29357 -1.27073 -1.05933 -1.02913 -1.02882 -0.96299 -0.90711 -0.83495 -0.79605 -0.78923 -0.78097 -0.77943 -0.74611 -0.71901 -0.71674 -0.70061 -0.69965 -0.68122 -0.67888 -0.66685 -0.66410 -0.65541 -0.65012 -0.64845 -0.63175 -0.61942 -0.61127 -0.59950 -0.59425 -0.58249 -0.56495 -0.56264 -0.54176 -0.53109 -0.52294 -0.51930 -0.50949 -0.50341 -0.49305 -0.48377 -0.47582 -0.47223 -0.46756 -0.46535 -0.46464 -0.45722 -0.45317 -0.44961 -0.44679 0.04461 0.04619 0.05341 0.06444 0.06580 0.08062 0.08418 0.08924 0.09744 0.11619 0.11657 0.11945 0.12180 0.12785 0.12887 0.13698 0.14051 0.14526 0.15225 0.15432 0.15629 0.16300 0.16651 0.16711 0.17566 0.17713 0.18190 0.19267 0.19957 0.20403 0.20428 0.20622 0.22457 0.22462 0.22745 0.23454 0.24636 0.24781 0.25096 0.25262 0.26356 0.26650 0.26931 0.27672 0.28260 0.28662 0.29283 0.29604 0.30174 0.30909 0.31825 0.31997 0.32707 0.33072 0.33727 0.34032 0.34413 0.34741 0.35077 0.35485 0.36706 0.37736 0.37838 0.38606 0.38890 0.39285 0.39958 0.39977 0.40616 0.41174 0.41685 0.42275 0.42575 0.43675 0.44085 0.45376 0.45476 0.46421 0.46616 0.47097 0.47283 0.47987 0.48456 0.48507 0.49255 0.49263 0.49773 0.49894 0.50099 0.50768 0.51585 0.52020 0.52308 0.52348 0.52553 0.53180 0.53406 0.53447 0.53806 0.54667 0.55510 0.55689 0.56242 0.56446 0.57101 0.57391 0.57495 0.58198 0.58478 0.59132 0.59429 0.60186 0.60559 0.60641 0.61231 0.61426 0.62426 0.63224 0.63256 0.63466 0.63714 0.64201 0.64513 0.64840 0.65175 0.65518 0.66088 0.66102 0.66949 0.67881 0.67984 0.68637 0.69146 0.69833 0.70029 0.70223 0.70542 0.71489 0.71498 0.71626 0.72024 0.73010 0.74003 0.74087 0.75007 0.75027 0.76164 0.76279 0.76657 0.77293 0.77952 0.78211 0.78682 0.79040 0.80249 0.80469 0.81240 0.81770 0.82634 0.82991 0.83874 0.84420 0.85418 0.85657 0.86811 0.87416 0.88456 0.88708 0.89413 0.89617 0.89683 0.91130 0.92057 0.93068 0.93741 0.94222 0.95168 0.95820 0.95920 0.96960 0.97641 0.98061 0.99778 0.99888 1.00471 1.00803 1.01501 1.02561 1.03059 1.04451 1.04520 1.05490 1.06922 1.07622 1.07753 1.08756 1.09024 1.09847 1.10775 1.10899 1.12505 1.13531 1.14148 1.14302 1.14762 1.14965 1.16216 1.16624 1.17110 1.17697 1.18408 1.18956 1.19355 1.20870 1.21312 1.21820 1.22460 1.23500 1.23977 1.24388 1.25050 1.25841 1.26585 1.26774 1.28156 1.29063 1.29829 1.29845 1.30962 1.31508 1.32023 1.32158 1.33102 1.33203 1.33660 1.35697 1.36487 1.37677 1.37805 1.38165 1.39464 1.39966 1.40496 1.41422 1.41971 1.42600 1.42931 1.44301 1.45971 1.46469 1.46681 1.47472 1.47933 1.49588 1.50024 1.50660 1.51641 1.53221 1.53706 1.54507 1.55274 1.55412 1.56730 1.57776 1.59457 1.59650 1.61040 1.61745 1.64690 1.64759 1.65488 1.67003 1.67729 1.69364 1.69495 1.71306 1.71731 1.73447 1.73690 1.75488 1.76655 1.78034 1.79623 1.79695 1.80947 1.82472 1.82886 1.85617 1.85905 1.87373 1.87433 1.89752 1.91503 1.92702 1.94570 1.94755 1.96249 1.96563 1.97652 1.98297 1.99090 1.99267 1.99636 2.00692 2.01267 2.02873 2.03745 2.04826 2.04998 2.05520 2.05945 2.07069 2.07431 2.08682 2.09403 2.09899 2.11173 2.11505 2.11754 2.12930 2.14452 2.15981 2.16744 2.18589 2.18862 2.20394 2.21572 2.21720 2.21789 2.23024 2.24182 2.24532 2.26761 2.27504 2.29606 2.30150 2.30741 2.31193 2.33030 2.33446 2.35055 2.35527 2.36061 2.36453 2.38140 2.38425 2.40119 2.40255 2.41185 2.41485 2.43906 2.43963 2.45817 2.46236 2.47319 2.47942 2.49410 2.50218 2.51278 2.51373 2.52695 2.53473 2.53917 2.54268 2.57625 2.57936 2.59741 2.60895 2.61523 2.61995 2.62912 2.63067 2.65037 2.65232 2.66529 2.66653 2.68082 2.68300 2.70952 2.72445 2.72679 2.73380 2.73702 2.73992 2.74111 2.74552 2.76163 2.76691 2.78244 2.79286 2.80202 2.81014 2.82124 2.83184 2.83515 2.85098 2.85198 2.87445 2.87991 2.88682 2.89770 2.89888 2.91511 2.92539 2.94354 2.94829 2.96514 2.97320 2.98806 3.00689 3.00852 3.02479 3.04176 3.04845 3.05555 3.06951 3.07065 3.07605 3.09731 3.10330 3.10614 3.11208 3.12520 3.12758 3.14202 3.14966 3.15783 3.16041 3.16735 3.17787 3.18605 3.21532 3.21802 3.22741 3.24090 3.24807 3.29009 3.30464 3.31783 3.32101 3.34479 3.35193 3.35338 3.35808 3.38051 3.38298 3.38775 3.39458 3.40478 3.41720 3.42121 3.42362 3.44400 3.45162 3.45793 3.46721 3.46761 3.47779 3.48157 3.49230 3.49312 3.51187 3.51259 3.51467 3.51914 3.55379 3.56444 3.56722 3.57544 3.58052 3.58169 3.58547 3.59393 3.59577 3.59912 3.62403 3.62938 3.63807 3.65189 3.65616 3.66803 3.68299 3.68919 3.70091 3.70818 3.71337 3.72402 3.72946 3.73545 3.74401 3.75496 3.76794 3.76863 3.77858 3.79438 3.79493 3.80283 3.80646 3.81368 3.81890 3.82066 3.82521 3.83687 3.84136 3.84401 3.84572 3.85548 3.85815 3.87870 3.88038 3.88409 3.89239 3.90605 3.92063 3.92175 3.93039 3.94412 3.95249 3.95352 3.95828 3.96293 3.96658 3.98603 3.98773 4.00878 4.02109 4.03174 4.04406 4.04644 4.04829 4.08611 4.09111 4.11018 4.11722 4.12316 4.13292 4.14680 4.18498 4.18597 4.20629 4.21884 4.24041 4.25431 4.26780 4.29207 4.30704 4.30916 4.34192 4.34700 4.36323 4.37107 4.38119 4.38637 4.39354 4.42093 4.43515 4.45866 4.46119 4.46639 4.52818 4.54260 4.55938 4.57978 4.58336 4.62622 4.65132 4.66678 4.70803 4.73337 4.74981 4.76400 4.80755 4.83575 4.88045 4.88135 4.90361 4.90651 4.92558 4.93131 4.96616 5.00286 5.02981 5.07606 5.09035 5.09239 5.10314 5.12868 5.14384 5.16902 5.18212 5.18407 5.20333 5.26847 5.28057 5.29998 5.31525 5.34283 5.47770 5.48543 5.50390 5.51365 5.60852 5.61247 5.61745 5.61832 5.62842 5.63272 5.63871 5.64198 5.65587 5.66436 5.66888 5.67694 5.69119 5.69396 5.69741 5.70151 5.71617 5.71853 5.75143 5.77349 5.77714 5.77786 5.79971 5.80525 5.82361 5.85138 5.86362 5.88538 5.90314 5.94827 5.95362 5.96510 5.97150 5.97824 5.98629 6.00657 6.01479 6.03212 6.03609 6.03894 6.06582 6.06897 6.08596 6.08727 6.23982 6.24803 6.27656 6.28028 6.29843 6.32601 6.35509 6.39129 6.44967 6.45945 6.48630 6.48791 6.50067 6.51617 6.63783 6.64194 6.64712 6.65520 6.73106 6.73505 6.78555 6.79062 6.92233 6.92524 6.94499 6.94796 7.00364 7.00597 7.01324 7.01381 7.08105 7.08813 7.09232 7.09505 7.10274 7.10784 7.15635 7.19388 7.20962 7.23317 7.25445 7.26374 7.28978 7.29592 7.30875 7.31156 7.34373 7.34761 7.35301 7.35465 7.39365 7.40059 7.40716 7.41724 7.58431 7.59048 7.59666 7.60964 7.69370 7.70523 7.71585 7.72139 7.74070 7.74629 7.77755 7.78585 7.80768 7.84622 7.91525 7.91715 23.77937 23.78152 23.81084 23.81604 23.87950 23.94565 24.58790 24.59085 24.62902 24.63994 34.20569 34.28012 45.66972 45.69687 45.71434 45.73752 45.75411 45.82292 45.91255 45.96684 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 Ti 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 1.520062 -0.749493 -0.754420 -0.631866 -0.632490 -0.739076 -0.737286 -0.728139 -0.729497 0.261641 0.258980 -0.220924 -0.218263 -0.191037 0.681347 -0.191165 0.685989 -0.190176 0.611229 -0.191322 0.614124 0.175134 0.184408 0.175038 0.184621 0.188734 0.200590 0.189364 0.201077 0.179225 0.206892 0.179934 0.206768 -0.00000 10.0217 0.4662 -9.9561 14.1342 -147.0077 -157.3740 -242.8237 50.1086 -16.7054 -59.7233 35.3941 25.0278 -60.4219 50.1086 -16.7054 -59.7233 -306.6463 -2618.0112 -2497.6548 180.4487 -771.2687 -656.9151 -433.3593 -1422.1214 -1058.5848 -113.3299 -2355.4314 -31961.5252 -21157.0991 -1580.2521 -1918.8392 -88.9186 -13865.3177 -4424.8137 -14575.1945 -5109.7679 -3800.2362 -12390.6788 -3398.1486 -1466.4054 -2438.0165 GINC-C66-5 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=-1942.6399873 RMSD=4.410e-05 Dipole=3.9428309,0.1834119,-3.9170349 Quadrupole=26.3146585,18.6075497,-44.9222082,37.2544801,-12.4200567,-44.4027826 PG=C01 [X(C10H12N2O8Ti1)] 0 0.1959 5.4508 4.5803 0 -0.7961 3.6995 4.3175 0 0.3905 7.1616 5.6464 0 1.7246 4.8945 5.711 0 -0.9501 6.0147 3.0595 0 -1.536 2.3004 2.7221 0 1.9317 8.5833 6.4547 0 3.1783 3.3044 6.3501 0 -1.6626 7.6592 1.7033 0 1.4943 4.1043 3.2904 0 1.4311 6.8962 3.3463 0 2.5978 4.8618 2.6403 0 2.111 6.2149 2.2111 0 0.5513 3.4566 2.3611 0 -0.6966 3.0941 3.1528 0 2.3372 7.5371 4.317 0 1.5333 7.8135 5.5788 0 2.0902 3.1052 4.2042 0 2.4031 3.7795 5.5215 0 0.4785 7.8846 2.7949 0 -0.8116 7.1744 2.4482 0 3.4059 4.9591 3.3777 0 2.9945 4.2935 1.785 0 1.3782 6.1208 1.3987 0 2.941 6.8358 1.8404 0 0.265 4.1587 1.5658 0 0.9893 2.5626 1.8928 0 3.1595 6.8532 4.5694 0 2.7699 8.4668 3.9183 0 1.3677 2.3038 4.4148 0 2.9848 2.6457 3.7609 0 0.2382 8.6451 3.5515 0 0.904 8.3998 1.922 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 0 323.9825999999999 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:33TiOOOOO1O1O1O1N4N4CCCC3CC3CC3CC3HHHHHHHHHHHH/rB:s1;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=cib66-5:1,cib66-7:1,cib66-8:1,cib67-1:1 MEM=30000MB CHK=Ti-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 48 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 47.9479467 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 23.9800000 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) -0.0774709276 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.029823 0.000000 2.025160 3.893601 0.000000 1.981130 3.118300 2.631300 0.000000 1.985984 2.639400 3.131236 3.929290 0.000000 4.046901 2.247273 5.991177 5.127806 3.775333 0.000000 4.042145 5.988324 2.247193 3.768717 5.140998 8.089010 0.000000 4.078472 4.481453 4.810927 2.247245 5.934430 6.032829 5.425103 0.000000 4.075314 4.823286 4.473350 5.931134 2.247513 5.456255 6.028993 7.999459 0.000000 2.272168 2.542583 4.014498 2.556709 3.110954 3.572078 5.501414 3.582940 5.012207 0.000000 2.266640 4.015288 2.538453 3.112033 2.555271 5.505877 3.571982 4.997654 3.585052 2.793175 0.000000 3.143190 3.960113 4.381540 3.192608 3.753998 4.863719 5.370559 4.065107 5.182125 1.488002 2.449165 0.000000 3.140791 4.383536 3.956975 3.760593 3.182797 5.374480 4.863086 5.171215 4.072336 2.449457 1.488325 1.500689 0.000000 3.004662 2.387884 4.954400 3.829624 3.047268 2.413284 6.704187 4.778746 4.795404 1.473894 3.684497 2.498140 3.172284 0.000000 2.896264 1.316410 4.893300 3.955760 2.933065 1.232905 6.924003 5.028101 4.886138 2.416502 4.361251 3.773657 4.302187 1.521660 0.000000 3.001190 4.954265 2.387037 3.049893 3.834755 6.705849 2.414275 4.770398 4.779617 3.680829 1.474459 3.168038 2.496837 4.864716 5.504503 0.000000 2.892748 4.893054 1.317397 2.928248 3.968605 6.926443 1.232281 4.861369 5.025643 4.358493 2.415769 4.298892 3.772355 5.504589 5.755924 1.521444 0.000000 3.038365 2.949026 4.628531 2.367637 4.361072 3.999206 5.924479 2.414235 6.409128 1.479300 3.942345 2.406052 3.693659 2.426667 2.978560 4.440211 4.936370 0.000000 2.924181 3.419195 3.937608 1.318900 4.722448 5.053799 4.916256 1.230135 6.794162 2.430889 3.923022 3.083925 4.120102 3.677167 3.960890 3.946482 4.127104 1.512569 0.000000 3.031649 4.632276 2.943047 4.358567 2.368003 5.936902 3.999263 6.395827 2.413857 3.945635 1.479332 3.694950 2.407027 4.449794 4.945487 2.427408 2.977878 5.237019 5.290584 0.000000 2.920908 3.945815 3.416678 4.719758 1.318247 4.935145 5.055960 6.791246 1.230491 3.930902 2.431806 4.124200 3.085198 3.960697 4.142286 3.679525 3.963289 5.297393 5.595071 1.512925 0.000000 3.462963 4.486270 4.369284 2.876670 4.493359 5.649856 4.977552 3.409545 5.981960 2.095834 2.766438 1.098295 2.148198 3.382266 4.512129 2.944569 4.061905 2.418908 2.644417 4.179459 4.853744 0.000000 4.121311 4.597286 5.469664 4.169811 4.488513 5.037463 6.429465 4.674638 5.746581 2.133688 3.414077 1.100851 2.157293 2.646038 4.115052 4.167014 5.377585 2.842946 3.817772 4.499573 4.819317 1.774533 0.000000 3.459669 4.371461 4.483500 4.496636 2.861904 4.983915 5.650965 5.974013 3.421392 2.767360 2.096948 2.148040 1.098109 2.950922 4.067256 3.382612 4.512485 4.179906 4.850730 2.422772 2.647026 3.062279 2.469955 0.000000 4.118355 5.471592 4.593129 4.497757 4.159455 6.433566 5.036289 5.732756 4.678666 3.414167 2.133350 2.157383 1.100834 4.171425 5.380971 2.643850 4.112560 4.497642 4.814645 2.841647 3.816553 2.470107 2.543466 1.774449 0.000000 3.280474 2.984736 5.067983 4.455841 2.674387 2.834415 6.801200 5.666275 3.998506 2.118580 3.467546 2.662866 2.837620 1.098824 2.139303 4.824593 5.574075 3.376740 4.512519 3.929198 3.321467 3.713337 2.741604 2.262073 3.795161 0.000000 4.024157 3.218597 5.966479 4.533991 4.127888 2.670885 7.612350 5.020907 5.748375 2.141296 4.592161 2.903851 3.833904 1.100175 2.170795 5.695545 6.438516 2.617053 4.080091 5.422028 4.982009 3.713233 2.651125 3.613332 4.698097 1.782996 0.000000 3.278684 5.065180 2.987039 2.683038 4.457768 6.796192 2.838150 3.970545 5.667170 3.459073 2.117827 2.828888 2.658638 4.818318 5.568402 1.098910 2.141399 3.914624 3.305490 3.376447 4.513568 2.251328 3.785786 3.709822 2.737789 4.965891 5.503018 0.000000 4.019947 5.966814 3.217362 4.131314 4.537481 7.615521 2.673850 5.721085 5.020508 4.588335 2.141577 3.828698 2.901678 5.696417 6.439605 1.100242 2.171000 5.412069 4.967451 2.617537 4.081499 3.605649 4.692318 3.713345 2.647094 5.510763 6.490976 1.783094 0.000000 3.362159 2.576718 5.105877 2.918773 4.580373 3.361059 6.626568 2.832818 6.724229 2.126524 4.715490 3.347441 4.550329 2.492617 2.545300 5.323244 5.633748 1.099364 2.115308 5.878782 5.686792 3.504348 3.677123 4.864818 5.444431 3.573990 2.563328 4.891982 6.339972 0.000000 4.039550 3.964278 5.538850 3.232351 5.227386 4.651448 6.604595 2.678672 7.139133 2.137867 4.544516 2.513287 3.988057 2.922143 3.758132 4.965322 5.667254 1.099074 2.173382 5.887340 6.053508 2.382433 2.572843 4.498608 4.609466 3.808536 2.734725 4.288036 5.827192 1.777496 0.000000 3.356154 5.110332 2.571492 4.576005 2.927990 6.640099 3.361597 6.708161 2.828583 4.718562 2.126915 4.550973 3.348122 5.332506 5.643263 2.493884 2.545346 5.877620 5.678182 1.099340 2.117147 4.863242 5.445561 3.508025 3.675127 4.906272 6.349192 3.575055 2.564340 6.498703 6.601550 0.000000 4.032935 5.542705 3.958280 5.226570 3.228048 6.617888 4.651366 7.123455 2.680253 4.546679 2.137119 3.987776 2.512810 4.975182 5.676904 2.921359 3.756588 5.886280 6.045732 1.099289 2.172965 4.496330 4.609844 2.385906 2.569460 4.303734 5.837896 3.806308 2.733365 6.602294 6.389127 1.777282 0.000000 0.3803811 0.3358753 0.2378726 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. NBasis= 821 RedAO= T EigKep= 1.78D-05 NBF= 821 NBsUse= 821 1.00D-06 EigRej= -1.00D+00 NBFU= 821 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 925 925 925 925 925 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1948.18555930296 -1948.23060663275 -0.045047329793 -1948.47115776782 -0.240551135066 -1948.48570780385 -0.014550036029 -1948.48780034287 -0.002092539021 -1948.48826586798 -0.000465525106 -1948.48846919133 -0.000203323355 -1948.48857868811 -0.000109496780 -1948.48861208672 -0.000033398609 -1948.48862311593 -0.000011029208 -1948.48863391114 -0.000010795214 -1948.48864061139 -0.000006700244 -1948.48864387979 -0.000003268406 -1948.48864555655 -0.000001676756 -1948.48864651401 -0.000000957462 -1948.48864708897 -0.000000574957 -1948.48864743198 -0.000000343015 -1948.48864765209 -0.000000220108 -1948.48864780120 -0.000000149113 -1948.48864789934 -0.000000098132 -1948.48864796541 -0.000000066078 -1948.48864801014 -0.000000044725 -1948.48864803925 -0.000000029114 -1948.48864805784 -0.000000018586 -1948.48864807000 -0.000000012162 -1948.48864807824 -0.000000008239 -1948.48864808356 -0.000000005316 -1948.48864808722 -0.000000003665 -1948.48864808971 -0.000000002492 -1948.48864809136 -0.000000001650 -1948.48864809246 -0.000000001093 -1948.48864809330 -0.000000000848 -1948.48864809376 -0.000000000452 -1948.48864809415 -0.000000000393 -1948.48864809438 -0.000000000235 -1948.48864809 35 1.942132133062e+03 -9.278690355292e+03 3.039715519525e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3932160000 LenX= 3930363526 LenY= 3929482744 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. PT21738.700S Sat Dec 2 17:22:48 2023 -18.76939 -18.74695 -18.74660 -18.74462 -18.74402 -16.35565 -16.35472 -16.35400 -14.06308 -14.06279 -10.01372 -10.01351 -10.01191 -10.01136 -9.93387 -9.93380 -9.93347 -9.93307 -9.93043 -9.93028 -2.29494 -1.45137 -1.44721 -1.44583 -0.99874 -0.99440 -0.99171 -0.99111 -0.92161 -0.91296 -0.91011 -0.90943 -0.89672 -0.88102 -0.72323 -0.69758 -0.69662 -0.64944 -0.60425 -0.55604 -0.51882 -0.51489 -0.50863 -0.50515 -0.49450 -0.47871 -0.47312 -0.46561 -0.45443 -0.44286 -0.43359 -0.42848 -0.42419 -0.42173 -0.41370 -0.41262 -0.40533 -0.39832 -0.39519 -0.38872 -0.38203 -0.37443 -0.35787 -0.35696 -0.34629 -0.33543 -0.32386 -0.30414 -0.29443 -0.29084 -0.28574 -0.28150 -0.27894 -0.27719 -0.27458 -0.27406 -0.26891 -0.24500 -0.24371 -0.24222 -0.24183 -0.14236 -0.13863 -0.11621 -0.10350 -0.06107 -0.04861 -0.04506 -0.03430 -0.02269 -0.00600 0.01132 0.01407 0.02401 0.03098 0.03306 0.03952 0.04444 0.04613 0.05280 0.05601 0.05825 0.06688 0.06896 0.06979 0.07647 0.07807 0.08324 0.09107 0.09739 0.09856 0.10249 0.10520 0.10587 0.11259 0.11642 0.11847 0.12315 0.12887 0.13182 0.13437 0.13893 0.14149 0.14595 0.15397 0.15412 0.15854 0.16421 0.17048 0.17198 0.17625 0.17774 0.18855 0.18976 0.19727 0.19983 0.20730 0.21124 0.21335 0.21441 0.22559 0.22807 0.23328 0.23428 0.23838 0.24104 0.24249 0.25267 0.26076 0.26817 0.27145 0.27995 0.28328 0.28375 0.28500 0.28566 0.28889 0.29439 0.29687 0.30222 0.30255 0.30392 0.31612 0.31852 0.32940 0.33313 0.33650 0.33880 0.34228 0.34706 0.34749 0.34920 0.35217 0.35318 0.35650 0.35923 0.36623 0.36979 0.37398 0.37471 0.37866 0.38028 0.38278 0.38792 0.39191 0.39570 0.39805 0.39862 0.40392 0.41359 0.41520 0.41698 0.41999 0.42085 0.42403 0.42933 0.43113 0.43415 0.43794 0.44672 0.45653 0.45871 0.46048 0.46565 0.46681 0.47192 0.47655 0.47745 0.48099 0.48634 0.48982 0.49390 0.49448 0.49494 0.49657 0.50237 0.50874 0.51940 0.52203 0.52240 0.52712 0.53274 0.54001 0.54198 0.54789 0.55323 0.56990 0.57265 0.57429 0.58006 0.58603 0.59498 0.59934 0.60422 0.60891 0.61337 0.61595 0.62141 0.62775 0.62846 0.63383 0.63938 0.64473 0.64620 0.65527 0.66085 0.67177 0.67422 0.68623 0.68850 0.69700 0.69817 0.70389 0.72166 0.72252 0.72866 0.73097 0.73416 0.74679 0.75606 0.76103 0.76366 0.76754 0.76990 0.78311 0.78649 0.79075 0.80191 0.81535 0.81945 0.82925 0.83708 0.83899 0.84426 0.85786 0.85907 0.86375 0.86558 0.87805 0.88418 0.88917 0.89979 0.90373 0.91036 0.91612 0.92155 0.92862 0.93176 0.93465 0.94235 0.94685 0.94877 0.95877 0.96077 0.97239 0.97364 0.98643 0.98801 0.99639 0.99754 1.00563 1.01374 1.01695 1.02393 1.02428 1.03337 1.04370 1.04775 1.05791 1.06149 1.06494 1.07058 1.07312 1.07762 1.07859 1.08963 1.09650 1.10345 1.12726 1.12841 1.13461 1.14006 1.14170 1.15271 1.15357 1.15881 1.16850 1.17365 1.18102 1.18758 1.19457 1.20110 1.20389 1.20573 1.22025 1.23124 1.23865 1.24169 1.25343 1.25699 1.26447 1.27108 1.28044 1.29493 1.30373 1.30945 1.31771 1.33252 1.33713 1.36483 1.36919 1.38009 1.38441 1.38487 1.38992 1.40149 1.41446 1.41678 1.42587 1.43387 1.45044 1.46130 1.46487 1.47950 1.48332 1.50037 1.51230 1.51366 1.53483 1.54381 1.54965 1.55278 1.56796 1.58300 1.59834 1.62138 1.62876 1.62927 1.63332 1.63842 1.63964 1.65549 1.65813 1.66277 1.67333 1.67660 1.69640 1.70046 1.70933 1.71618 1.71737 1.71954 1.73133 1.73436 1.74380 1.75782 1.76830 1.76998 1.78170 1.78514 1.79204 1.81015 1.81336 1.83040 1.84607 1.84774 1.85619 1.87406 1.88310 1.88360 1.89078 1.89412 1.90122 1.92709 1.92817 1.94568 1.95847 1.96621 1.96798 1.97519 1.98132 1.99962 2.01134 2.01195 2.01540 2.02586 2.03170 2.04556 2.04658 2.05275 2.05706 2.07341 2.07805 2.09414 2.10811 2.11360 2.11855 2.13619 2.13734 2.14694 2.15078 2.16368 2.16669 2.17974 2.18160 2.20204 2.20360 2.21943 2.23687 2.24252 2.24525 2.25128 2.25462 2.26068 2.28253 2.28524 2.29174 2.29706 2.30827 2.32436 2.33300 2.34113 2.35555 2.35617 2.36024 2.36727 2.37524 2.37961 2.38177 2.40660 2.41410 2.41587 2.42625 2.43756 2.44524 2.44929 2.45518 2.46997 2.48799 2.48853 2.50224 2.50885 2.51723 2.52196 2.53891 2.55425 2.55611 2.56678 2.57396 2.59219 2.61018 2.61247 2.63280 2.64132 2.64628 2.66273 2.66737 2.66881 2.67661 2.69427 2.70620 2.70632 2.71362 2.72679 2.72772 2.74422 2.74835 2.75229 2.75586 2.76248 2.76742 2.77256 2.78767 2.79589 2.81081 2.83674 2.84188 2.85860 2.87585 2.90144 2.90458 2.90835 2.91866 2.92405 2.92890 2.93681 2.95118 2.96361 2.96730 2.96969 2.98438 2.98780 2.98946 3.02324 3.02490 3.03797 3.03884 3.04412 3.04573 3.05232 3.05531 3.05575 3.07302 3.07934 3.08460 3.08658 3.11522 3.13256 3.13297 3.13683 3.14170 3.15005 3.16023 3.16325 3.17546 3.17713 3.18720 3.20138 3.21323 3.21344 3.22016 3.22724 3.24930 3.25644 3.26244 3.26427 3.27359 3.27394 3.29300 3.29541 3.30335 3.30365 3.31686 3.32374 3.33266 3.34063 3.34662 3.35652 3.36487 3.37603 3.38097 3.38137 3.38815 3.39340 3.39821 3.40302 3.41200 3.41911 3.42504 3.43079 3.43983 3.44352 3.44412 3.45334 3.46818 3.47115 3.48860 3.49738 3.50171 3.50251 3.51265 3.51447 3.53712 3.53841 3.54601 3.55817 3.56504 3.57257 3.59448 3.59777 3.59911 3.64678 3.65112 3.67062 3.67337 3.68184 3.68741 3.69847 3.72637 3.74242 3.75911 3.76164 3.79933 3.80552 3.81446 3.83641 3.84847 3.86145 3.88487 3.90996 3.91106 3.92196 3.93265 3.93574 3.95102 3.97047 3.97848 3.99235 4.00670 4.01884 4.06506 4.08828 4.09239 4.11006 4.11676 4.16035 4.18902 4.20109 4.24349 4.26486 4.28382 4.29981 4.33199 4.36755 4.40636 4.41537 4.43369 4.43860 4.44238 4.45112 4.48635 4.51729 4.53917 4.57417 4.58632 4.58740 4.60038 4.62845 4.64346 4.67634 4.68056 4.68989 4.71412 4.79080 4.80285 4.81305 4.82586 4.85223 4.96777 4.97514 4.99087 4.99571 5.04443 5.04836 5.05372 5.05458 5.06582 5.06974 5.07645 5.08111 5.09458 5.10710 5.11479 5.11849 5.13309 5.13554 5.14920 5.15520 5.16576 5.16873 5.19756 5.21311 5.22005 5.22293 5.25697 5.26910 5.28358 5.31129 5.32815 5.34644 5.36321 5.38539 5.38810 5.40478 5.41115 5.42419 5.43730 5.45468 5.45537 5.46385 5.46809 5.48190 5.49460 5.49742 5.51803 5.51963 5.68069 5.69537 5.70266 5.71455 5.74331 5.75856 5.79347 5.84329 5.88169 5.89040 5.91351 5.92449 5.92659 5.93172 6.03967 6.04266 6.05275 6.06163 6.13132 6.13545 6.18306 6.18801 6.30388 6.30695 6.32524 6.32990 6.34643 6.34968 6.35764 6.35870 6.42701 6.43299 6.43698 6.44036 6.44788 6.45345 6.50482 6.54286 6.55454 6.58224 6.60148 6.61055 6.64875 6.65267 6.66552 6.66753 6.69798 6.70255 6.70776 6.70936 6.74822 6.75586 6.76141 6.77102 6.96075 6.96206 6.97725 6.98773 7.04601 7.04946 7.06021 7.06818 7.08753 7.09720 7.12510 7.13337 7.15517 7.19276 7.26151 7.26378 22.41067 22.41143 22.44129 22.44457 22.50801 22.57209 23.23052 23.23331 23.27093 23.28174 32.52827 32.60185 43.69891 43.72742 43.74426 43.76744 43.78306 43.84887 43.93754 43.99091 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 Ti 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 0.950886 -0.554411 -0.559747 -0.440919 -0.442264 -0.567695 -0.565471 -0.554481 -0.556175 0.113143 0.108478 -0.134931 -0.131932 -0.126814 0.467743 -0.125818 0.471902 -0.111208 0.401304 -0.112753 0.405199 0.163726 0.160048 0.163653 0.160261 0.174755 0.178554 0.175073 0.178855 0.167685 0.187623 0.168374 0.187359 -0.00000 9.5454 0.4306 -9.4653 13.4496 -142.0757 -151.7753 -233.1433 47.9086 -12.4355 -56.4875 33.5891 23.8894 -57.4785 47.9086 -12.4355 -56.4875 -302.9044 -2523.9784 -2395.5628 167.0730 -748.4013 -629.7164 -385.3583 -1359.0572 -1006.2371 -88.1819 -2341.4232 -30895.9677 -20306.5852 -1576.2631 -1866.5190 -169.7582 -13198.8828 -4047.0184 -13925.4503 -4984.2563 -3632.2742 -11799.8209 -3276.0173 -1294.2513 -2172.4881 GINC-C66-5 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=-1948.4886481 RMSD=9.040e-09 Dipole=3.7554481,0.1694293,-3.7239296 Quadrupole=24.9726466,17.7612129,-42.7338595,35.6188384,-9.2455146,-41.997044 PG=C01 [X(C10H12N2O8Ti1)] 0 0.1959 5.4508 4.5803 0 -0.7961 3.6995 4.3175 0 0.3905 7.1616 5.6464 0 1.7246 4.8945 5.711 0 -0.9501 6.0147 3.0595 0 -1.536 2.3004 2.7221 0 1.9317 8.5833 6.4547 0 3.1783 3.3044 6.3501 0 -1.6626 7.6592 1.7033 0 1.4943 4.1043 3.2904 0 1.4311 6.8962 3.3463 0 2.5978 4.8618 2.6403 0 2.111 6.2149 2.2111 0 0.5513 3.4566 2.3611 0 -0.6966 3.0941 3.1528 0 2.3372 7.5371 4.317 0 1.5333 7.8135 5.5788 0 2.0902 3.1052 4.2042 0 2.4031 3.7795 5.5215 0 0.4785 7.8846 2.7949 0 -0.8116 7.1744 2.4482 0 3.4059 4.9591 3.3777 0 2.9945 4.2935 1.785 0 1.3782 6.1208 1.3987 0 2.941 6.8358 1.8404 0 0.265 4.1587 1.5658 0 0.9893 2.5626 1.8928 0 3.1595 6.8532 4.5694 0 2.7699 8.4668 3.9183 0 1.3677 2.3038 4.4148 0 2.9848 2.6457 3.7609 0 0.2382 8.6451 3.5515 0 0.904 8.3998 1.922 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 0 323.9825999999999 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:33TiOOOOO1O1O1O1N4N4CCCC3CC3CC3CC3HHHHHHHHHHHH/rB:s1;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=cib66-5:1,cib66-7:1,cib66-8:1,cib67-1:1 MEM=30000MB CHK=Ti-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 48 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 47.9479467 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 23.9800000 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) -0.0774709276 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.029823 0.000000 2.025160 3.893601 0.000000 1.981130 3.118300 2.631300 0.000000 1.985984 2.639400 3.131236 3.929290 0.000000 4.046901 2.247273 5.991177 5.127806 3.775333 0.000000 4.042145 5.988324 2.247193 3.768717 5.140998 8.089010 0.000000 4.078472 4.481453 4.810927 2.247245 5.934430 6.032829 5.425103 0.000000 4.075314 4.823286 4.473350 5.931134 2.247513 5.456255 6.028993 7.999459 0.000000 2.272168 2.542583 4.014498 2.556709 3.110954 3.572078 5.501414 3.582940 5.012207 0.000000 2.266640 4.015288 2.538453 3.112033 2.555271 5.505877 3.571982 4.997654 3.585052 2.793175 0.000000 3.143190 3.960113 4.381540 3.192608 3.753998 4.863719 5.370559 4.065107 5.182125 1.488002 2.449165 0.000000 3.140791 4.383536 3.956975 3.760593 3.182797 5.374480 4.863086 5.171215 4.072336 2.449457 1.488325 1.500689 0.000000 3.004662 2.387884 4.954400 3.829624 3.047268 2.413284 6.704187 4.778746 4.795404 1.473894 3.684497 2.498140 3.172284 0.000000 2.896264 1.316410 4.893300 3.955760 2.933065 1.232905 6.924003 5.028101 4.886138 2.416502 4.361251 3.773657 4.302187 1.521660 0.000000 3.001190 4.954265 2.387037 3.049893 3.834755 6.705849 2.414275 4.770398 4.779617 3.680829 1.474459 3.168038 2.496837 4.864716 5.504503 0.000000 2.892748 4.893054 1.317397 2.928248 3.968605 6.926443 1.232281 4.861369 5.025643 4.358493 2.415769 4.298892 3.772355 5.504589 5.755924 1.521444 0.000000 3.038365 2.949026 4.628531 2.367637 4.361072 3.999206 5.924479 2.414235 6.409128 1.479300 3.942345 2.406052 3.693659 2.426667 2.978560 4.440211 4.936370 0.000000 2.924181 3.419195 3.937608 1.318900 4.722448 5.053799 4.916256 1.230135 6.794162 2.430889 3.923022 3.083925 4.120102 3.677167 3.960890 3.946482 4.127104 1.512569 0.000000 3.031649 4.632276 2.943047 4.358567 2.368003 5.936902 3.999263 6.395827 2.413857 3.945635 1.479332 3.694950 2.407027 4.449794 4.945487 2.427408 2.977878 5.237019 5.290584 0.000000 2.920908 3.945815 3.416678 4.719758 1.318247 4.935145 5.055960 6.791246 1.230491 3.930902 2.431806 4.124200 3.085198 3.960697 4.142286 3.679525 3.963289 5.297393 5.595071 1.512925 0.000000 3.462963 4.486270 4.369284 2.876670 4.493359 5.649856 4.977552 3.409545 5.981960 2.095834 2.766438 1.098295 2.148198 3.382266 4.512129 2.944569 4.061905 2.418908 2.644417 4.179459 4.853744 0.000000 4.121311 4.597286 5.469664 4.169811 4.488513 5.037463 6.429465 4.674638 5.746581 2.133688 3.414077 1.100851 2.157293 2.646038 4.115052 4.167014 5.377585 2.842946 3.817772 4.499573 4.819317 1.774533 0.000000 3.459669 4.371461 4.483500 4.496636 2.861904 4.983915 5.650965 5.974013 3.421392 2.767360 2.096948 2.148040 1.098109 2.950922 4.067256 3.382612 4.512485 4.179906 4.850730 2.422772 2.647026 3.062279 2.469955 0.000000 4.118355 5.471592 4.593129 4.497757 4.159455 6.433566 5.036289 5.732756 4.678666 3.414167 2.133350 2.157383 1.100834 4.171425 5.380971 2.643850 4.112560 4.497642 4.814645 2.841647 3.816553 2.470107 2.543466 1.774449 0.000000 3.280474 2.984736 5.067983 4.455841 2.674387 2.834415 6.801200 5.666275 3.998506 2.118580 3.467546 2.662866 2.837620 1.098824 2.139303 4.824593 5.574075 3.376740 4.512519 3.929198 3.321467 3.713337 2.741604 2.262073 3.795161 0.000000 4.024157 3.218597 5.966479 4.533991 4.127888 2.670885 7.612350 5.020907 5.748375 2.141296 4.592161 2.903851 3.833904 1.100175 2.170795 5.695545 6.438516 2.617053 4.080091 5.422028 4.982009 3.713233 2.651125 3.613332 4.698097 1.782996 0.000000 3.278684 5.065180 2.987039 2.683038 4.457768 6.796192 2.838150 3.970545 5.667170 3.459073 2.117827 2.828888 2.658638 4.818318 5.568402 1.098910 2.141399 3.914624 3.305490 3.376447 4.513568 2.251328 3.785786 3.709822 2.737789 4.965891 5.503018 0.000000 4.019947 5.966814 3.217362 4.131314 4.537481 7.615521 2.673850 5.721085 5.020508 4.588335 2.141577 3.828698 2.901678 5.696417 6.439605 1.100242 2.171000 5.412069 4.967451 2.617537 4.081499 3.605649 4.692318 3.713345 2.647094 5.510763 6.490976 1.783094 0.000000 3.362159 2.576718 5.105877 2.918773 4.580373 3.361059 6.626568 2.832818 6.724229 2.126524 4.715490 3.347441 4.550329 2.492617 2.545300 5.323244 5.633748 1.099364 2.115308 5.878782 5.686792 3.504348 3.677123 4.864818 5.444431 3.573990 2.563328 4.891982 6.339972 0.000000 4.039550 3.964278 5.538850 3.232351 5.227386 4.651448 6.604595 2.678672 7.139133 2.137867 4.544516 2.513287 3.988057 2.922143 3.758132 4.965322 5.667254 1.099074 2.173382 5.887340 6.053508 2.382433 2.572843 4.498608 4.609466 3.808536 2.734725 4.288036 5.827192 1.777496 0.000000 3.356154 5.110332 2.571492 4.576005 2.927990 6.640099 3.361597 6.708161 2.828583 4.718562 2.126915 4.550973 3.348122 5.332506 5.643263 2.493884 2.545346 5.877620 5.678182 1.099340 2.117147 4.863242 5.445561 3.508025 3.675127 4.906272 6.349192 3.575055 2.564340 6.498703 6.601550 0.000000 4.032935 5.542705 3.958280 5.226570 3.228048 6.617888 4.651366 7.123455 2.680253 4.546679 2.137119 3.987776 2.512810 4.975182 5.676904 2.921359 3.756588 5.886280 6.045732 1.099289 2.172965 4.496330 4.609844 2.385906 2.569460 4.303734 5.837896 3.806308 2.733365 6.602294 6.389127 1.777282 0.000000 0.3803811 0.3358753 0.2378726 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. NBasis= 821 RedAO= T EigKep= 1.78D-05 NBF= 821 NBsUse= 821 1.00D-06 EigRej= -1.00D+00 NBFU= 821 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 925 925 925 925 925 MxSgAt= 33 MxSgA2= 33. -18.76939 -18.74695 -18.74660 -18.74462 -18.74402 -16.35564 -16.35472 -16.35400 -14.06308 -14.06279 -10.01372 -10.01351 -10.01191 -10.01136 -9.93387 -9.93380 -9.93347 -9.93307 -9.93043 -9.93028 -2.29494 -1.45137 -1.44721 -1.44583 -0.99874 -0.99440 -0.99171 -0.99111 -0.92161 -0.91296 -0.91011 -0.90943 -0.89672 -0.88102 -0.72323 -0.69758 -0.69662 -0.64944 -0.60425 -0.55604 -0.51882 -0.51489 -0.50863 -0.50515 -0.49450 -0.47871 -0.47312 -0.46561 -0.45443 -0.44286 -0.43359 -0.42848 -0.42419 -0.42173 -0.41370 -0.41262 -0.40533 -0.39832 -0.39519 -0.38872 -0.38203 -0.37443 -0.35787 -0.35696 -0.34629 -0.33543 -0.32386 -0.30414 -0.29443 -0.29084 -0.28574 -0.28150 -0.27894 -0.27719 -0.27458 -0.27406 -0.26891 -0.24500 -0.24371 -0.24222 -0.24183 -0.14236 -0.13863 -0.11621 -0.10350 -0.06107 -0.04861 -0.04506 -0.03430 -0.02269 -0.00600 0.01132 0.01407 0.02401 0.03098 0.03306 0.03952 0.04444 0.04613 0.05280 0.05601 0.05825 0.06688 0.06896 0.06979 0.07647 0.07807 0.08324 0.09107 0.09739 0.09856 0.10249 0.10520 0.10587 0.11259 0.11642 0.11847 0.12315 0.12887 0.13182 0.13437 0.13893 0.14149 0.14595 0.15397 0.15412 0.15854 0.16421 0.17048 0.17198 0.17625 0.17774 0.18855 0.18976 0.19727 0.19983 0.20730 0.21124 0.21335 0.21441 0.22559 0.22807 0.23328 0.23428 0.23838 0.24104 0.24249 0.25267 0.26076 0.26817 0.27145 0.27995 0.28328 0.28375 0.28500 0.28566 0.28889 0.29439 0.29687 0.30222 0.30255 0.30392 0.31612 0.31852 0.32940 0.33313 0.33650 0.33880 0.34228 0.34706 0.34749 0.34920 0.35217 0.35318 0.35650 0.35923 0.36623 0.36979 0.37398 0.37471 0.37866 0.38028 0.38278 0.38792 0.39191 0.39570 0.39805 0.39862 0.40392 0.41359 0.41520 0.41698 0.41999 0.42085 0.42403 0.42933 0.43113 0.43415 0.43794 0.44672 0.45653 0.45871 0.46048 0.46565 0.46681 0.47192 0.47655 0.47745 0.48099 0.48634 0.48982 0.49390 0.49448 0.49494 0.49657 0.50237 0.50874 0.51940 0.52203 0.52240 0.52712 0.53274 0.54001 0.54198 0.54789 0.55323 0.56990 0.57265 0.57429 0.58006 0.58603 0.59498 0.59934 0.60422 0.60891 0.61337 0.61595 0.62141 0.62775 0.62846 0.63383 0.63938 0.64473 0.64620 0.65527 0.66085 0.67177 0.67422 0.68623 0.68850 0.69700 0.69817 0.70389 0.72166 0.72252 0.72866 0.73097 0.73416 0.74679 0.75606 0.76103 0.76366 0.76754 0.76990 0.78311 0.78649 0.79075 0.80191 0.81535 0.81945 0.82925 0.83708 0.83899 0.84426 0.85786 0.85907 0.86375 0.86558 0.87805 0.88418 0.88917 0.89979 0.90373 0.91036 0.91612 0.92155 0.92862 0.93176 0.93465 0.94235 0.94685 0.94877 0.95877 0.96077 0.97239 0.97364 0.98643 0.98801 0.99639 0.99754 1.00563 1.01374 1.01695 1.02393 1.02428 1.03337 1.04370 1.04775 1.05791 1.06149 1.06494 1.07058 1.07312 1.07762 1.07859 1.08963 1.09650 1.10345 1.12726 1.12841 1.13461 1.14006 1.14170 1.15271 1.15357 1.15881 1.16850 1.17365 1.18102 1.18758 1.19457 1.20110 1.20389 1.20573 1.22025 1.23124 1.23865 1.24169 1.25343 1.25699 1.26447 1.27108 1.28044 1.29493 1.30373 1.30945 1.31771 1.33252 1.33713 1.36483 1.36919 1.38009 1.38441 1.38487 1.38992 1.40149 1.41446 1.41678 1.42587 1.43387 1.45044 1.46130 1.46487 1.47950 1.48332 1.50037 1.51230 1.51366 1.53483 1.54381 1.54965 1.55278 1.56796 1.58300 1.59834 1.62138 1.62876 1.62927 1.63332 1.63842 1.63964 1.65549 1.65813 1.66277 1.67333 1.67660 1.69640 1.70046 1.70933 1.71618 1.71737 1.71954 1.73133 1.73436 1.74380 1.75782 1.76830 1.76998 1.78170 1.78514 1.79204 1.81015 1.81336 1.83040 1.84607 1.84774 1.85619 1.87406 1.88310 1.88360 1.89078 1.89412 1.90122 1.92709 1.92817 1.94568 1.95847 1.96621 1.96798 1.97519 1.98132 1.99962 2.01134 2.01195 2.01540 2.02586 2.03170 2.04556 2.04658 2.05275 2.05706 2.07341 2.07805 2.09414 2.10811 2.11360 2.11855 2.13619 2.13734 2.14694 2.15078 2.16368 2.16669 2.17974 2.18160 2.20204 2.20360 2.21943 2.23687 2.24252 2.24525 2.25128 2.25462 2.26068 2.28253 2.28524 2.29174 2.29706 2.30827 2.32436 2.33300 2.34113 2.35555 2.35617 2.36024 2.36727 2.37524 2.37961 2.38177 2.40660 2.41410 2.41587 2.42625 2.43756 2.44524 2.44929 2.45518 2.46997 2.48799 2.48853 2.50224 2.50885 2.51723 2.52196 2.53891 2.55425 2.55611 2.56678 2.57396 2.59219 2.61018 2.61247 2.63280 2.64132 2.64628 2.66273 2.66737 2.66881 2.67661 2.69427 2.70620 2.70632 2.71362 2.72679 2.72772 2.74422 2.74835 2.75229 2.75586 2.76248 2.76742 2.77256 2.78767 2.79589 2.81081 2.83674 2.84188 2.85860 2.87585 2.90144 2.90458 2.90835 2.91866 2.92405 2.92890 2.93681 2.95118 2.96361 2.96730 2.96969 2.98438 2.98780 2.98946 3.02324 3.02490 3.03797 3.03884 3.04412 3.04573 3.05232 3.05531 3.05575 3.07302 3.07934 3.08460 3.08658 3.11522 3.13256 3.13297 3.13683 3.14170 3.15005 3.16023 3.16325 3.17546 3.17713 3.18720 3.20138 3.21323 3.21344 3.22016 3.22724 3.24930 3.25644 3.26244 3.26427 3.27359 3.27394 3.29300 3.29541 3.30335 3.30365 3.31686 3.32374 3.33266 3.34063 3.34662 3.35652 3.36487 3.37603 3.38097 3.38137 3.38815 3.39340 3.39821 3.40302 3.41200 3.41911 3.42504 3.43079 3.43983 3.44352 3.44412 3.45334 3.46818 3.47115 3.48860 3.49738 3.50171 3.50251 3.51265 3.51447 3.53712 3.53841 3.54601 3.55817 3.56504 3.57257 3.59448 3.59777 3.59911 3.64678 3.65112 3.67062 3.67337 3.68184 3.68741 3.69847 3.72637 3.74242 3.75911 3.76164 3.79933 3.80552 3.81446 3.83641 3.84847 3.86145 3.88487 3.90996 3.91106 3.92196 3.93265 3.93574 3.95102 3.97047 3.97848 3.99235 4.00670 4.01884 4.06506 4.08828 4.09239 4.11006 4.11676 4.16035 4.18902 4.20109 4.24349 4.26486 4.28382 4.29981 4.33199 4.36755 4.40636 4.41537 4.43369 4.43860 4.44238 4.45112 4.48635 4.51729 4.53917 4.57417 4.58632 4.58740 4.60038 4.62845 4.64346 4.67634 4.68056 4.68989 4.71412 4.79080 4.80285 4.81305 4.82586 4.85223 4.96777 4.97514 4.99087 4.99571 5.04443 5.04836 5.05372 5.05458 5.06582 5.06974 5.07645 5.08111 5.09458 5.10710 5.11479 5.11849 5.13309 5.13554 5.14920 5.15520 5.16576 5.16873 5.19756 5.21311 5.22005 5.22293 5.25697 5.26910 5.28358 5.31129 5.32815 5.34644 5.36321 5.38539 5.38810 5.40478 5.41115 5.42419 5.43730 5.45468 5.45537 5.46385 5.46809 5.48190 5.49460 5.49742 5.51803 5.51963 5.68069 5.69537 5.70266 5.71455 5.74331 5.75856 5.79347 5.84329 5.88169 5.89040 5.91351 5.92449 5.92659 5.93172 6.03967 6.04266 6.05275 6.06163 6.13132 6.13545 6.18306 6.18801 6.30388 6.30695 6.32524 6.32990 6.34643 6.34968 6.35764 6.35870 6.42701 6.43299 6.43698 6.44036 6.44788 6.45345 6.50482 6.54286 6.55454 6.58224 6.60148 6.61055 6.64875 6.65267 6.66552 6.66753 6.69798 6.70255 6.70776 6.70936 6.74822 6.75586 6.76141 6.77102 6.96075 6.96206 6.97725 6.98773 7.04601 7.04946 7.06021 7.06818 7.08753 7.09720 7.12510 7.13337 7.15517 7.19276 7.26151 7.26378 22.41067 22.41143 22.44129 22.44457 22.50801 22.57209 23.23052 23.23331 23.27093 23.28174 32.52827 32.60185 43.69891 43.72742 43.74426 43.76744 43.78306 43.84887 43.93754 43.99091 9.5454 0.4306 -9.4653 13.4496 -142.0754 -151.7750 -233.1432 47.9085 -12.4352 -56.4877 33.5891 23.8895 -57.4786 47.9085 -12.4352 -56.4877 -302.9038 -2523.9738 -2395.5608 167.0723 -748.4000 -629.7149 -385.3559 -1359.0575 -1006.2377 -88.1808 -2341.4206 -30895.9153 -20306.5640 -1576.2614 -1866.5153 -169.7632 -13198.8770 -4047.0019 -13925.4436 -4984.2487 -3632.2658 -11799.8205 -3276.0110 -1294.2460 -2172.4779 1 Closed 1 1 1 -1948.48864809452 -1948.48864809451 0.000000000008 -1948.48864809465 -0.000000000136 -1948.48864809475 -0.000000000101 -1948.48864809481 -0.000000000064 -1948.48864809 5 1.942132154133e+03 -9.278690656119e+03 3.039715799280e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3932160000 LenX= 3930363526 LenY= 3929482744 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. PT26508.300S Sat Dec 2 17:36:46 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 Ti 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 0.950869 -0.554410 -0.559747 -0.440916 -0.442260 -0.567693 -0.565470 -0.554478 -0.556172 0.113142 0.108477 -0.134931 -0.131932 -0.126814 0.467743 -0.125818 0.471902 -0.111208 0.401304 -0.112753 0.405199 0.163726 0.160049 0.163654 0.160261 0.174755 0.178554 0.175073 0.178855 0.167685 0.187623 0.168374 0.187359 -0.00000 -18.76939 -18.74695 -18.74660 -18.74462 -18.74402 -16.35564 -16.35472 -16.35400 -14.06308 -14.06279 -10.01372 -10.01351 -10.01191 -10.01136 -9.93387 -9.93380 -9.93347 -9.93307 -9.93043 -9.93028 -2.29494 -1.45137 -1.44721 -1.44583 -0.99874 -0.99440 -0.99171 -0.99111 -0.92161 -0.91296 -0.91011 -0.90943 -0.89672 -0.88102 -0.72323 -0.69758 -0.69662 -0.64944 -0.60425 -0.55604 -0.51882 -0.51489 -0.50863 -0.50515 -0.49450 -0.47871 -0.47312 -0.46561 -0.45443 -0.44286 -0.43359 -0.42848 -0.42419 -0.42173 -0.41370 -0.41262 -0.40533 -0.39832 -0.39519 -0.38872 -0.38203 -0.37443 -0.35787 -0.35696 -0.34629 -0.33543 -0.32386 -0.30414 -0.29443 -0.29084 -0.28574 -0.28150 -0.27894 -0.27719 -0.27458 -0.27406 -0.26891 -0.24500 -0.24371 -0.24222 -0.24183 -0.14236 -0.13863 -0.11621 -0.10350 -0.06107 -0.04861 -0.04506 -0.03430 -0.02269 -0.00600 0.01132 0.01407 0.02401 0.03098 0.03306 0.03952 0.04444 0.04613 0.05280 0.05601 0.05825 0.06688 0.06896 0.06979 0.07647 0.07807 0.08324 0.09107 0.09739 0.09856 0.10249 0.10520 0.10587 0.11259 0.11642 0.11847 0.12315 0.12887 0.13182 0.13437 0.13893 0.14149 0.14595 0.15397 0.15412 0.15854 0.16421 0.17048 0.17198 0.17625 0.17774 0.18855 0.18976 0.19727 0.19983 0.20730 0.21124 0.21335 0.21441 0.22559 0.22807 0.23328 0.23428 0.23838 0.24104 0.24249 0.25267 0.26076 0.26817 0.27145 0.27995 0.28328 0.28375 0.28500 0.28566 0.28889 0.29439 0.29687 0.30222 0.30255 0.30392 0.31612 0.31852 0.32940 0.33313 0.33650 0.33880 0.34228 0.34706 0.34749 0.34920 0.35217 0.35318 0.35650 0.35923 0.36623 0.36979 0.37398 0.37471 0.37866 0.38028 0.38278 0.38792 0.39191 0.39570 0.39805 0.39862 0.40392 0.41359 0.41520 0.41698 0.41999 0.42085 0.42403 0.42933 0.43113 0.43415 0.43794 0.44672 0.45653 0.45871 0.46048 0.46565 0.46681 0.47192 0.47655 0.47745 0.48099 0.48634 0.48982 0.49390 0.49448 0.49494 0.49657 0.50237 0.50874 0.51940 0.52203 0.52240 0.52712 0.53274 0.54001 0.54198 0.54789 0.55323 0.56990 0.57265 0.57429 0.58006 0.58603 0.59498 0.59934 0.60422 0.60891 0.61337 0.61595 0.62141 0.62775 0.62846 0.63383 0.63938 0.64473 0.64620 0.65527 0.66085 0.67177 0.67422 0.68623 0.68850 0.69700 0.69817 0.70389 0.72166 0.72252 0.72866 0.73097 0.73416 0.74679 0.75606 0.76103 0.76366 0.76754 0.76990 0.78311 0.78649 0.79075 0.80191 0.81535 0.81945 0.82925 0.83708 0.83899 0.84426 0.85786 0.85907 0.86375 0.86558 0.87805 0.88418 0.88917 0.89979 0.90373 0.91036 0.91612 0.92155 0.92862 0.93176 0.93465 0.94235 0.94685 0.94877 0.95877 0.96077 0.97239 0.97364 0.98643 0.98801 0.99639 0.99754 1.00563 1.01374 1.01695 1.02393 1.02428 1.03337 1.04370 1.04775 1.05791 1.06149 1.06494 1.07058 1.07312 1.07762 1.07859 1.08963 1.09650 1.10345 1.12726 1.12841 1.13461 1.14006 1.14170 1.15271 1.15357 1.15881 1.16850 1.17365 1.18102 1.18758 1.19457 1.20110 1.20389 1.20573 1.22025 1.23124 1.23865 1.24169 1.25343 1.25699 1.26447 1.27108 1.28044 1.29493 1.30373 1.30945 1.31771 1.33252 1.33713 1.36483 1.36919 1.38009 1.38441 1.38487 1.38992 1.40149 1.41446 1.41678 1.42587 1.43387 1.45044 1.46130 1.46487 1.47950 1.48332 1.50037 1.51230 1.51366 1.53483 1.54381 1.54965 1.55278 1.56796 1.58300 1.59834 1.62138 1.62876 1.62927 1.63332 1.63842 1.63964 1.65549 1.65813 1.66277 1.67333 1.67660 1.69640 1.70046 1.70933 1.71618 1.71737 1.71954 1.73133 1.73436 1.74380 1.75782 1.76830 1.76998 1.78170 1.78514 1.79204 1.81015 1.81336 1.83040 1.84607 1.84774 1.85619 1.87406 1.88310 1.88360 1.89078 1.89412 1.90122 1.92709 1.92817 1.94568 1.95847 1.96621 1.96798 1.97519 1.98132 1.99962 2.01134 2.01195 2.01540 2.02586 2.03170 2.04556 2.04658 2.05275 2.05706 2.07341 2.07805 2.09414 2.10811 2.11360 2.11855 2.13619 2.13734 2.14694 2.15078 2.16368 2.16669 2.17974 2.18160 2.20204 2.20360 2.21943 2.23687 2.24252 2.24525 2.25128 2.25462 2.26068 2.28253 2.28524 2.29174 2.29706 2.30827 2.32436 2.33300 2.34113 2.35555 2.35617 2.36024 2.36727 2.37524 2.37961 2.38177 2.40660 2.41410 2.41587 2.42625 2.43756 2.44524 2.44929 2.45518 2.46997 2.48799 2.48853 2.50224 2.50885 2.51723 2.52196 2.53891 2.55425 2.55611 2.56678 2.57396 2.59219 2.61018 2.61247 2.63280 2.64132 2.64628 2.66273 2.66737 2.66881 2.67661 2.69427 2.70620 2.70632 2.71362 2.72679 2.72772 2.74422 2.74835 2.75229 2.75586 2.76248 2.76742 2.77256 2.78767 2.79589 2.81081 2.83674 2.84188 2.85860 2.87585 2.90144 2.90458 2.90835 2.91866 2.92405 2.92890 2.93681 2.95118 2.96361 2.96730 2.96969 2.98438 2.98780 2.98946 3.02324 3.02490 3.03797 3.03884 3.04412 3.04573 3.05232 3.05531 3.05575 3.07302 3.07934 3.08460 3.08658 3.11522 3.13256 3.13297 3.13683 3.14170 3.15005 3.16023 3.16325 3.17546 3.17713 3.18720 3.20138 3.21323 3.21344 3.22016 3.22724 3.24930 3.25644 3.26244 3.26427 3.27359 3.27394 3.29300 3.29541 3.30335 3.30365 3.31686 3.32374 3.33266 3.34063 3.34662 3.35652 3.36487 3.37603 3.38097 3.38137 3.38815 3.39340 3.39821 3.40302 3.41200 3.41911 3.42504 3.43079 3.43983 3.44352 3.44412 3.45334 3.46818 3.47115 3.48860 3.49738 3.50171 3.50251 3.51265 3.51447 3.53712 3.53841 3.54601 3.55817 3.56504 3.57257 3.59448 3.59777 3.59911 3.64678 3.65112 3.67062 3.67337 3.68184 3.68741 3.69847 3.72637 3.74242 3.75911 3.76164 3.79933 3.80552 3.81446 3.83641 3.84847 3.86145 3.88487 3.90996 3.91106 3.92196 3.93265 3.93574 3.95102 3.97047 3.97848 3.99235 4.00670 4.01884 4.06506 4.08828 4.09239 4.11006 4.11676 4.16035 4.18902 4.20109 4.24349 4.26486 4.28382 4.29981 4.33199 4.36755 4.40636 4.41537 4.43369 4.43860 4.44238 4.45112 4.48635 4.51729 4.53917 4.57417 4.58632 4.58740 4.60038 4.62845 4.64346 4.67634 4.68056 4.68989 4.71412 4.79080 4.80285 4.81305 4.82586 4.85223 4.96777 4.97514 4.99087 4.99571 5.04443 5.04836 5.05372 5.05458 5.06582 5.06974 5.07645 5.08111 5.09458 5.10710 5.11479 5.11849 5.13309 5.13554 5.14920 5.15520 5.16576 5.16873 5.19756 5.21311 5.22005 5.22293 5.25697 5.26910 5.28358 5.31129 5.32815 5.34644 5.36321 5.38539 5.38810 5.40478 5.41115 5.42419 5.43730 5.45468 5.45537 5.46385 5.46809 5.48190 5.49460 5.49742 5.51803 5.51963 5.68069 5.69537 5.70266 5.71455 5.74331 5.75856 5.79347 5.84329 5.88169 5.89040 5.91351 5.92449 5.92659 5.93172 6.03967 6.04266 6.05275 6.06163 6.13132 6.13545 6.18306 6.18801 6.30388 6.30695 6.32524 6.32990 6.34643 6.34968 6.35764 6.35870 6.42701 6.43299 6.43698 6.44036 6.44788 6.45345 6.50482 6.54286 6.55454 6.58224 6.60148 6.61055 6.64875 6.65267 6.66552 6.66753 6.69798 6.70255 6.70776 6.70936 6.74822 6.75586 6.76141 6.77102 6.96075 6.96206 6.97725 6.98773 7.04601 7.04946 7.06021 7.06818 7.08753 7.09720 7.12510 7.13337 7.15517 7.19276 7.26151 7.26378 22.41067 22.41143 22.44129 22.44457 22.50801 22.57209 23.23052 23.23331 23.27093 23.28174 32.52827 32.60185 43.69891 43.72742 43.74426 43.76744 43.78306 43.84887 43.93754 43.99091 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 Ti 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 0.950869 -0.554410 -0.559747 -0.440916 -0.442260 -0.567693 -0.565470 -0.554478 -0.556172 0.113142 0.108477 -0.134931 -0.131932 -0.126814 0.467743 -0.125818 0.471902 -0.111208 0.401304 -0.112753 0.405199 0.163726 0.160049 0.163654 0.160261 0.174755 0.178554 0.175073 0.178855 0.167685 0.187623 0.168374 0.187359 -0.00000 9.5454 0.4306 -9.4653 13.4496 -142.0754 -151.7750 -233.1432 47.9085 -12.4352 -56.4877 33.5891 23.8895 -57.4786 47.9085 -12.4352 -56.4877 -302.9038 -2523.9738 -2395.5608 167.0723 -748.4000 -629.7149 -385.3559 -1359.0575 -1006.2377 -88.1808 -2341.4206 -30895.9153 -20306.5640 -1576.2614 -1866.5153 -169.7632 -13198.8770 -4047.0019 -13925.4436 -4984.2487 -3632.2658 -11799.8205 -3276.0110 -1294.2460 -2172.4779 GINC-C66-5 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=-1948.4886481 RMSD=3.579e-09 Dipole=3.7554528,0.1694293,-3.7239386 Quadrupole=24.9727019,17.7612639,-42.7339658,35.6188104,-9.2452973,-41.9972091 PG=C01 [X(C10H12N2O8Ti1)] 0 0.1959 5.4508 4.5803 0 -0.7961 3.6995 4.3175 0 0.3905 7.1616 5.6464 0 1.7246 4.8945 5.711 0 -0.9501 6.0147 3.0595 0 -1.536 2.3004 2.7221 0 1.9317 8.5833 6.4547 0 3.1783 3.3044 6.3501 0 -1.6626 7.6592 1.7033 0 1.4943 4.1043 3.2904 0 1.4311 6.8962 3.3463 0 2.5978 4.8618 2.6403 0 2.111 6.2149 2.2111 0 0.5513 3.4566 2.3611 0 -0.6966 3.0941 3.1528 0 2.3372 7.5371 4.317 0 1.5333 7.8135 5.5788 0 2.0902 3.1052 4.2042 0 2.4031 3.7795 5.5215 0 0.4785 7.8846 2.7949 0 -0.8116 7.1744 2.4482 0 3.4059 4.9591 3.3777 0 2.9945 4.2935 1.785 0 1.3782 6.1208 1.3987 0 2.941 6.8358 1.8404 0 0.265 4.1587 1.5658 0 0.9893 2.5626 1.8928 0 3.1595 6.8532 4.5694 0 2.7699 8.4668 3.9183 0 1.3677 2.3038 4.4148 0 2.9848 2.6457 3.7609 0 0.2382 8.6451 3.5515 0 0.904 8.3998 1.922 Gaussian 16 GINC-C66-5 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 0 323.9825999999999 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:33TiOOOOO1O1O1O1N4N4CCCC3CC3CC3CC3HHHHHHHHHHHH/rB:s1;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=cib66-5:1,cib66-7:1,cib66-8:1,cib67-1:1 MEM=30000MB CHK=Ti-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 48 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 47.9479467 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 23.9800000 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 2.0298 2.0252 1.9811 1.986 2.2722 2.2666 1.3164 1.3174 1.3189 1.3182 1.2329 1.2323 1.2301 1.2305 1.488 1.4739 1.4793 1.4883 1.4745 1.4793 1.5007 1.0983 1.1009 1.0981 1.1008 1.5217 1.0988 1.1002 1.5214 1.0989 1.1002 1.5126 1.0994 1.0991 1.5129 1.0993 1.0993 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 20 147.5622 102.0479 82.1735 72.2104 138.2469 82.1034 102.633 138.1211 72.274 164.1635 73.5405 93.9727 93.6285 73.5306 75.9616 118.3199 118.3183 123.5281 122.9746 111.7231 104.6403 106.2452 115.0066 108.3588 110.5124 111.8565 104.6938 106.1452 114.859 108.404 110.5295 110.0839 107.3026 110.1135 110.5374 111.1096 107.5919 110.0466 107.3772 110.0652 110.536 111.1179 107.5989 107.5381 110.0145 111.7624 108.3675 110.7552 108.3526 123.6196 114.378 122.002 107.4728 109.9099 111.7407 108.5393 110.7826 108.3503 123.5803 114.2684 122.1512 108.6764 110.2388 111.1675 107.103 111.6704 107.9045 123.6362 113.3027 123.0119 108.7159 110.2692 111.0916 107.221 111.5983 107.8719 123.6876 113.3463 122.9231 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 161.0598 -104.7011 59.7977 -36.5864 5.5103 160.0594 60.0025 -104.6338 5.6785 -36.7607 41.3632 -171.323 -62.652 -25.7563 -99.8501 -172.7426 39.8803 -66.0345 -101.2683 -27.0638 165.9666 40.91 -76.0488 -28.1308 -153.1874 89.8538 -85.1662 149.7772 32.8184 85.3851 -39.6715 -156.6302 13.3644 -111.6922 131.3491 -27.5086 -152.4993 90.5422 165.9698 40.9791 -75.9794 85.5704 -39.4202 -156.3788 -84.523 150.4863 33.5278 13.6374 -111.3533 131.6882 -156.2008 23.5981 -156.1146 23.8046 -165.9209 11.5917 -164.4953 13.1805 -38.3303 82.0101 -161.1691 80.7511 -158.9085 -42.0876 -155.0418 -34.7014 82.1194 -40.7418 77.0869 -162.4999 -163.6955 -45.8668 74.5464 73.2398 -168.9315 -48.5183 -36.6229 80.4737 -159.9135 83.5681 -159.3353 -39.7225 -149.5834 -32.4868 87.126 -38.5877 81.7748 -161.3795 80.5592 -159.0784 -42.2327 -155.2816 -34.9192 81.9266 -40.6754 77.2639 -162.4107 -163.7456 -45.8064 74.519 73.2263 -168.8345 -48.5091 -36.7979 80.482 -159.9749 83.5191 -159.201 -39.6579 -149.7762 -32.4963 87.0468 50.8789 -67.5578 173.0494 -67.4898 174.0736 54.6807 173.1306 54.694 -64.6989 15.7341 -164.4633 -103.1566 76.646 138.1177 -42.0798 15.5342 -164.5453 -103.2897 76.6308 137.8654 -42.2141 20.2808 -162.1888 -98.8015 78.7289 143.2692 -39.2004 19.4144 -162.8895 -99.7915 77.9045 142.2867 -40.0172 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00251 0.00258 0.00292 0.00306 0.00463 0.00530 0.00565 0.00953 0.01127 0.01280 0.01733 0.02068 0.02239 0.02378 0.02481 0.02628 0.02788 0.02829 0.03229 0.03475 0.03588 0.03672 0.03726 0.03746 0.03840 0.03872 0.03980 0.04276 0.04322 0.04413 0.05109 0.05189 0.05305 0.05401 0.06069 0.06817 0.06910 0.07107 0.07371 0.07507 0.07521 0.07579 0.07730 0.08087 0.08265 0.09242 0.09813 0.09947 0.10093 0.10350 0.11576 0.12027 0.13946 0.15431 0.17135 0.18107 0.18186 0.19073 0.19488 0.19528 0.19892 0.20425 0.23033 0.23127 0.23319 0.23933 0.25034 0.26061 0.26837 0.27205 0.27543 0.28521 0.28934 0.32135 0.32222 0.32246 0.32276 0.32387 0.32474 0.32859 0.32935 0.32968 0.32999 0.33040 0.33085 0.35118 0.35355 0.35757 0.36514 0.71882 0.72225 0.72839 0.73317 -7.59811554e-12 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 3.71450 3.71156 3.75638 3.76070 4.19872 4.18838 2.51386 2.51471 2.49200 2.49294 2.31862 2.31832 2.32382 2.32363 2.81730 2.79468 2.79980 2.81839 2.79525 2.79987 2.84224 2.07520 2.07944 2.07511 2.07938 2.88335 2.07598 2.07842 2.88363 2.07592 2.07835 2.85831 2.07784 2.07641 2.85904 2.07771 2.07689 2.44308 1.77901 1.44792 1.30075 2.49516 1.44181 1.79106 2.49085 1.30276 2.88661 1.29811 1.64428 1.64086 1.29867 1.36464 2.04755 2.04746 2.13909 2.13055 1.94133 1.80552 1.86567 2.02968 1.89199 1.92249 1.94115 1.80774 1.86367 2.03157 1.89076 1.92157 1.93124 1.86704 1.92199 1.92571 1.93522 1.88079 1.93276 1.86700 1.92150 1.92474 1.93549 1.88043 1.87603 1.92109 1.94859 1.89064 1.93395 1.89287 2.15427 1.98856 2.14034 1.87490 1.92193 1.94849 1.89033 1.93469 1.89283 2.15435 1.98842 2.14040 1.89584 1.92328 1.93659 1.87093 1.95277 1.88339 2.16089 1.97319 2.14818 1.89650 1.92386 1.93551 1.87277 1.95143 1.88285 2.16126 1.97349 2.14761 2.80059 -1.86462 1.03327 -0.64511 0.12267 2.78290 1.04160 -1.85812 0.13785 -0.64183 0.78280 -3.06341 -1.10728 -0.43873 -1.77363 -3.08499 0.75935 -1.15452 -1.79604 -0.46002 2.91600 0.72464 -1.30488 -0.54908 -2.74044 1.51323 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2.32382 2.32363 2.81730 2.79468 2.79980 2.81839 2.79525 2.79987 2.84225 2.07520 2.07944 2.07511 2.07938 2.88335 2.07598 2.07842 2.88363 2.07592 2.07835 2.85831 2.07784 2.07641 2.85904 2.07771 2.07689 2.44308 1.77901 1.44792 1.30075 2.49516 1.44181 1.79106 2.49085 1.30276 2.88661 1.29811 1.64428 1.64086 1.29867 1.36464 2.04755 2.04746 2.13909 2.13055 1.94133 1.80552 1.86567 2.02968 1.89199 1.92249 1.94115 1.80775 1.86366 2.03157 1.89076 1.92157 1.93124 1.86704 1.92199 1.92571 1.93522 1.88079 1.93276 1.86700 1.92150 1.92474 1.93549 1.88043 1.87603 1.92109 1.94859 1.89063 1.93395 1.89287 2.15427 1.98855 2.14034 1.87490 1.92193 1.94849 1.89033 1.93469 1.89283 2.15435 1.98842 2.14040 1.89584 1.92328 1.93659 1.87093 1.95277 1.88339 2.16089 1.97319 2.14818 1.89650 1.92386 1.93551 1.87277 1.95143 1.88285 2.16126 1.97349 2.14761 2.80058 -1.86462 1.03327 -0.64511 0.12267 2.78291 1.04161 -1.85812 0.13785 -0.64182 0.78280 -3.06341 -1.10728 -0.43873 -1.77363 -3.08499 0.75935 -1.15452 -1.79604 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-1.72328 1.37351 2.49841 -0.68798 0.34047 -2.84347 -1.73950 1.35975 2.48246 -0.70147 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000018 0.000004 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -8.581623e-12 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 1.9656 1.9641 1.9878 1.9901 2.2219 2.2164 1.3303 1.3307 1.3187 1.3192 1.227 1.2268 1.2297 1.2296 1.4909 1.4789 1.4816 1.4914 1.4792 1.4816 1.5041 1.0981 1.1004 1.0981 1.1004 1.5258 1.0986 1.0999 1.5259 1.0985 1.0998 1.5126 1.0995 1.0988 1.5129 1.0995 1.099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 139.9781 101.9297 82.9597 74.5276 142.9624 82.6098 102.62 142.715 74.6427 165.3908 74.3761 94.2102 94.0141 74.4085 78.188 117.3157 117.3108 122.561 122.0715 111.2303 103.4485 106.8951 116.2921 108.4032 110.1503 111.2197 103.5761 106.7802 116.4006 108.3325 110.0977 110.6521 106.9735 110.1221 110.3349 110.8798 107.7616 110.7392 106.9714 110.094 110.2792 110.8951 107.7409 107.4887 110.0703 111.646 108.3254 110.8074 108.4533 123.4307 113.9358 122.6327 107.424 110.1184 111.6402 108.3079 110.8494 108.4513 123.4352 113.9279 122.6359 108.6239 110.196 110.9586 107.1962 111.8853 107.9105 123.8098 113.0553 123.0816 108.6613 110.229 110.8966 107.3016 111.8087 107.8796 123.8308 113.0725 123.049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 160.462 -106.8349 59.202 -36.9618 7.0287 159.4485 59.6795 -106.4626 7.8981 -36.7739 44.8512 -175.5207 -63.4425 -25.1374 -101.6213 -176.757 43.5075 -66.149 -102.9055 -26.3572 167.0744 41.5188 -74.7641 -31.46 -157.0156 86.7015 -85.4606 148.9838 32.7009 85.5225 -40.0331 -156.316 12.377 -113.1786 130.5385 -30.16 -155.9246 87.8413 167.1932 41.4286 -74.8054 86.0502 -39.7145 -155.9485 -84.6349 149.6004 33.3664 12.9852 -112.7794 130.9865 -156.3455 23.3305 -156.5556 23.0861 -166.8429 10.5689 -165.5154 12.0366 -35.8348 84.3857 -158.7734 82.2142 -157.5653 -40.7244 -153.0826 -32.8621 83.9788 -40.5762 77.2042 -162.2944 -162.8138 -45.0335 75.4679 73.3803 -168.8394 -48.3379 -36.8596 80.2945 -160.247 83.1342 -159.7117 -40.2532 -148.5974 -31.4433 88.0151 -36.4271 83.7744 -159.4252 81.859 -157.9394 -41.1391 -153.4862 -33.2846 83.5157 -40.5268 77.2214 -162.2509 -162.9102 -45.162 75.3657 73.3403 -168.9115 -48.3838 -37.0058 80.3165 -160.2819 82.8732 -159.8045 -40.4029 -148.8083 -31.4861 87.9156 48.0397 -70.1671 170.5726 -70.1504 171.6428 52.3825 170.5374 52.3305 -66.9298 15.9766 -164.3445 -102.9301 76.7488 138.2166 -42.1045 16.0097 -164.3453 -102.9089 76.7361 138.2263 -42.1287 20.3186 -162.248 -98.7366 78.6968 143.1485 -39.4181 19.5074 -162.9186 -99.6662 77.9078 142.2345 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0774709276 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.029823 0.000000 2.025160 3.893601 0.000000 1.981130 3.118300 2.631300 0.000000 1.985984 2.639400 3.131236 3.929290 0.000000 4.046901 2.247273 5.991177 5.127806 3.775333 0.000000 4.042145 5.988324 2.247193 3.768717 5.140998 8.089010 0.000000 4.078472 4.481453 4.810927 2.247245 5.934430 6.032829 5.425103 0.000000 4.075314 4.823286 4.473350 5.931134 2.247513 5.456255 6.028993 7.999459 0.000000 2.272168 2.542583 4.014498 2.556709 3.110954 3.572078 5.501414 3.582940 5.012207 0.000000 2.266640 4.015288 2.538453 3.112033 2.555271 5.505877 3.571982 4.997654 3.585052 2.793175 0.000000 3.143190 3.960113 4.381540 3.192608 3.753998 4.863719 5.370559 4.065107 5.182125 1.488002 2.449165 0.000000 3.140791 4.383536 3.956975 3.760593 3.182797 5.374480 4.863086 5.171215 4.072336 2.449457 1.488325 1.500689 0.000000 3.004662 2.387884 4.954400 3.829624 3.047268 2.413284 6.704187 4.778746 4.795404 1.473894 3.684497 2.498140 3.172284 0.000000 2.896264 1.316410 4.893300 3.955760 2.933065 1.232905 6.924003 5.028101 4.886138 2.416502 4.361251 3.773657 4.302187 1.521660 0.000000 3.001190 4.954265 2.387037 3.049893 3.834755 6.705849 2.414275 4.770398 4.779617 3.680829 1.474459 3.168038 2.496837 4.864716 5.504503 0.000000 2.892748 4.893054 1.317397 2.928248 3.968605 6.926443 1.232281 4.861369 5.025643 4.358493 2.415769 4.298892 3.772355 5.504589 5.755924 1.521444 0.000000 3.038365 2.949026 4.628531 2.367637 4.361072 3.999206 5.924479 2.414235 6.409128 1.479300 3.942345 2.406052 3.693659 2.426667 2.978560 4.440211 4.936370 0.000000 2.924181 3.419195 3.937608 1.318900 4.722448 5.053799 4.916256 1.230135 6.794162 2.430889 3.923022 3.083925 4.120102 3.677167 3.960890 3.946482 4.127104 1.512569 0.000000 3.031649 4.632276 2.943047 4.358567 2.368003 5.936902 3.999263 6.395827 2.413857 3.945635 1.479332 3.694950 2.407027 4.449794 4.945487 2.427408 2.977878 5.237019 5.290584 0.000000 2.920908 3.945815 3.416678 4.719758 1.318247 4.935145 5.055960 6.791246 1.230491 3.930902 2.431806 4.124200 3.085198 3.960697 4.142286 3.679525 3.963289 5.297393 5.595071 1.512925 0.000000 3.462963 4.486270 4.369284 2.876670 4.493359 5.649856 4.977552 3.409545 5.981960 2.095834 2.766438 1.098295 2.148198 3.382266 4.512129 2.944569 4.061905 2.418908 2.644417 4.179459 4.853744 0.000000 4.121311 4.597286 5.469664 4.169811 4.488513 5.037463 6.429465 4.674638 5.746581 2.133688 3.414077 1.100851 2.157293 2.646038 4.115052 4.167014 5.377585 2.842946 3.817772 4.499573 4.819317 1.774533 0.000000 3.459669 4.371461 4.483500 4.496636 2.861904 4.983915 5.650965 5.974013 3.421392 2.767360 2.096948 2.148040 1.098109 2.950922 4.067256 3.382612 4.512485 4.179906 4.850730 2.422772 2.647026 3.062279 2.469955 0.000000 4.118355 5.471592 4.593129 4.497757 4.159455 6.433566 5.036289 5.732756 4.678666 3.414167 2.133350 2.157383 1.100834 4.171425 5.380971 2.643850 4.112560 4.497642 4.814645 2.841647 3.816553 2.470107 2.543466 1.774449 0.000000 3.280474 2.984736 5.067983 4.455841 2.674387 2.834415 6.801200 5.666275 3.998506 2.118580 3.467546 2.662866 2.837620 1.098824 2.139303 4.824593 5.574075 3.376740 4.512519 3.929198 3.321467 3.713337 2.741604 2.262073 3.795161 0.000000 4.024157 3.218597 5.966479 4.533991 4.127888 2.670885 7.612350 5.020907 5.748375 2.141296 4.592161 2.903851 3.833904 1.100175 2.170795 5.695545 6.438516 2.617053 4.080091 5.422028 4.982009 3.713233 2.651125 3.613332 4.698097 1.782996 0.000000 3.278684 5.065180 2.987039 2.683038 4.457768 6.796192 2.838150 3.970545 5.667170 3.459073 2.117827 2.828888 2.658638 4.818318 5.568402 1.098910 2.141399 3.914624 3.305490 3.376447 4.513568 2.251328 3.785786 3.709822 2.737789 4.965891 5.503018 0.000000 4.019947 5.966814 3.217362 4.131314 4.537481 7.615521 2.673850 5.721085 5.020508 4.588335 2.141577 3.828698 2.901678 5.696417 6.439605 1.100242 2.171000 5.412069 4.967451 2.617537 4.081499 3.605649 4.692318 3.713345 2.647094 5.510763 6.490976 1.783094 0.000000 3.362159 2.576718 5.105877 2.918773 4.580373 3.361059 6.626568 2.832818 6.724229 2.126524 4.715490 3.347441 4.550329 2.492617 2.545300 5.323244 5.633748 1.099364 2.115308 5.878782 5.686792 3.504348 3.677123 4.864818 5.444431 3.573990 2.563328 4.891982 6.339972 0.000000 4.039550 3.964278 5.538850 3.232351 5.227386 4.651448 6.604595 2.678672 7.139133 2.137867 4.544516 2.513287 3.988057 2.922143 3.758132 4.965322 5.667254 1.099074 2.173382 5.887340 6.053508 2.382433 2.572843 4.498608 4.609466 3.808536 2.734725 4.288036 5.827192 1.777496 0.000000 3.356154 5.110332 2.571492 4.576005 2.927990 6.640099 3.361597 6.708161 2.828583 4.718562 2.126915 4.550973 3.348122 5.332506 5.643263 2.493884 2.545346 5.877620 5.678182 1.099340 2.117147 4.863242 5.445561 3.508025 3.675127 4.906272 6.349192 3.575055 2.564340 6.498703 6.601550 0.000000 4.032935 5.542705 3.958280 5.226570 3.228048 6.617888 4.651366 7.123455 2.680253 4.546679 2.137119 3.987776 2.512810 4.975182 5.676904 2.921359 3.756588 5.886280 6.045732 1.099289 2.172965 4.496330 4.609844 2.385906 2.569460 4.303734 5.837896 3.806308 2.733365 6.602294 6.389127 1.777282 0.000000 0.3803811 0.3358753 0.2378726 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 0 323.9825999999999 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:33TiOOOOO1O1O1O1N4N4CCCC3CC3CC3CC3HHHHHHHHHHHH/rB:s1;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 1.965628 0.000000 1.964075 3.692456 0.000000 1.987793 3.070890 2.608554 0.000000 1.990079 2.620153 3.086416 3.945588 0.000000 3.979024 2.252448 5.809592 5.088564 3.721529 0.000000 3.978369 5.807536 2.252753 3.714772 5.101717 7.946168 0.000000 4.077570 4.459712 4.801951 2.248527 5.942720 6.009385 5.411396 0.000000 4.072971 4.816904 4.455557 5.939035 2.249102 5.441124 6.003775 8.004638 0.000000 2.221867 2.543658 3.967168 2.551281 3.084827 3.576420 5.491662 3.584366 5.000157 0.000000 2.216397 3.966277 2.542488 3.083931 2.549860 5.494486 3.575817 4.984295 3.586290 2.798747 0.000000 3.091656 3.956944 4.384812 3.183009 3.722563 4.886003 5.422634 4.064537 5.159790 1.490851 2.464795 0.000000 3.087015 4.381334 3.956669 3.729038 3.169099 5.420972 4.887609 5.150132 4.067008 2.463028 1.491427 1.504051 0.000000 2.941458 2.396811 4.866187 3.817826 2.992477 2.419210 6.669270 4.776900 4.774112 1.478880 3.700370 2.522485 3.224313 0.000000 2.834289 1.330278 4.738554 3.928488 2.889012 1.226962 6.807752 5.015937 4.874237 2.423094 4.350723 3.790702 4.338140 1.525803 0.000000 2.939311 4.863813 2.397193 2.992286 3.822554 6.669380 2.419241 4.747386 4.776782 3.696725 1.479182 3.224569 2.524717 4.885806 5.473216 0.000000 2.833159 4.737143 1.330725 2.882388 3.940500 6.808619 1.226799 4.849347 5.012077 4.348975 2.422452 4.340334 3.791921 5.474102 5.658123 1.525949 0.000000 3.007521 2.952221 4.582416 2.364121 4.347315 3.996225 5.909534 2.414648 6.403806 1.481590 3.943183 2.410894 3.698771 2.427300 2.980982 4.446272 4.922256 0.000000 2.917515 3.396615 3.914449 1.318709 4.728941 5.031265 4.892589 1.229715 6.798812 2.431925 3.910492 3.082447 4.102685 3.674256 3.948532 3.923939 4.107220 1.512553 0.000000 3.000623 4.586770 2.949959 4.343132 2.365091 5.921003 3.993818 6.389359 2.414543 3.947414 1.481626 3.700988 2.410317 4.457136 4.931427 2.426800 2.978822 5.237983 5.284852 0.000000 2.913538 3.925624 3.398161 4.726249 1.319209 4.911229 5.032163 6.796346 1.229612 3.920344 2.432840 4.106727 3.079574 3.940630 4.123576 3.675812 3.949845 5.293270 5.599601 1.512940 0.000000 3.436624 4.473805 4.422880 2.875857 4.488709 5.655174 5.082678 3.399105 5.984786 2.093907 2.803002 1.098147 2.148495 3.393985 4.516884 3.034162 4.151023 2.406985 2.636273 4.210252 4.862568 0.000000 4.061592 4.605259 5.464000 4.169921 4.427414 5.071981 6.492157 4.696684 5.688878 2.135943 3.421856 1.100393 2.157030 2.668721 4.138407 4.231136 5.422087 2.863813 3.833571 4.489056 4.772088 1.775964 0.000000 3.425668 4.415225 4.470247 4.488997 2.851518 5.078627 5.655832 5.976174 3.402427 2.800428 2.094343 2.147758 1.098100 3.033412 4.146088 3.396622 4.516694 4.208517 4.857524 2.408452 2.630477 3.058749 2.451056 0.000000 4.058625 5.461306 4.606602 4.440112 4.154532 6.489884 5.076591 5.680343 4.692094 3.420528 2.136068 2.157196 1.100359 4.230040 5.419719 2.673513 4.141990 4.487902 4.770892 2.858696 3.825477 2.452479 2.554137 1.775664 0.000000 3.221182 2.990964 4.996767 4.450435 2.606772 2.841923 6.787145 5.668604 3.970631 2.123439 3.498875 2.689502 2.908984 1.098563 2.142184 4.865866 5.562634 3.378557 4.514160 3.948873 3.298224 3.734460 2.751928 2.366100 3.882310 0.000000 3.961067 3.229958 5.884716 4.520694 4.070136 2.682381 7.594871 5.016322 5.723614 2.143999 4.616568 2.936440 3.896202 1.099852 2.174858 5.734353 6.421879 2.612503 4.074030 5.436965 4.961061 3.725612 2.694814 3.702283 4.773891 1.783653 0.000000 3.220904 4.991179 2.990938 2.611048 4.453320 6.782430 2.841622 3.939505 5.670221 3.492280 2.124281 2.909432 2.693829 4.861760 5.557533 1.098528 2.142058 3.933802 3.279030 3.378694 4.516154 2.367253 3.884854 3.738336 2.762072 5.028728 5.567265 0.000000 3.958077 5.883157 3.230789 4.070474 4.524132 7.596533 2.683268 5.693737 5.015162 4.612372 2.144165 3.894218 2.937945 5.734989 6.422075 1.099814 2.175486 5.425172 4.943439 2.611977 4.074707 3.698771 4.772840 3.729895 2.697648 5.572436 6.553226 1.783571 0.000000 3.336095 2.593927 5.026651 2.916230 4.566187 3.350456 6.575304 2.834615 6.720241 2.128129 4.712214 3.352912 4.561258 2.483493 2.544340 5.313877 5.590830 1.099546 2.116649 5.875992 5.682249 3.492904 3.697289 4.905823 5.443023 3.566036 2.542107 4.895426 6.338981 0.000000 4.003858 3.973051 5.512917 3.230849 5.203278 4.661211 6.625684 2.683932 7.124317 2.137069 4.551684 2.517687 3.993987 2.926690 3.767787 4.994962 5.680377 1.098790 2.175812 5.891291 6.042594 2.363162 2.600412 4.520802 4.602939 3.811498 2.738101 4.337055 5.867314 1.777482 0.000000 3.330040 5.031541 2.591870 4.559352 2.925383 6.587281 3.347664 6.702236 2.830818 4.715843 2.128520 4.563593 3.353089 5.324143 5.600202 2.483350 2.542021 5.874192 5.671215 1.099476 2.118315 4.908101 5.444431 3.494525 3.694119 4.910400 6.349623 3.565977 2.542481 6.485020 6.605951 0.000000 3.997125 5.517475 3.970622 5.200726 3.227572 6.638658 4.657676 7.107347 2.685938 4.554982 2.136524 3.994127 2.516558 5.006401 5.690279 2.924658 3.764710 5.890388 6.033232 1.099044 2.175400 4.518588 4.602450 2.368384 2.591671 4.353050 5.880394 3.810419 2.735284 6.607502 6.395950 1.777281 0.000000 0.3803643 0.3408565 0.2416204 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. NBasis= 821 RedAO= T EigKep= 1.78D-05 NBF= 821 NBsUse= 821 1.00D-06 EigRej= -1.00D+00 NBFU= 821 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 925 925 925 925 925 MxSgAt= 33 MxSgA2= 33. -18.76939 -18.74695 -18.74660 -18.74462 -18.74402 -16.35565 -16.35472 -16.35400 -14.06308 -14.06279 -10.01372 -10.01351 -10.01191 -10.01136 -9.93387 -9.93380 -9.93347 -9.93307 -9.93043 -9.93028 -2.29494 -1.45137 -1.44721 -1.44583 -0.99874 -0.99440 -0.99171 -0.99111 -0.92161 -0.91296 -0.91011 -0.90943 -0.89672 -0.88102 -0.72323 -0.69758 -0.69662 -0.64944 -0.60425 -0.55604 -0.51882 -0.51489 -0.50863 -0.50515 -0.49450 -0.47871 -0.47312 -0.46561 -0.45443 -0.44286 -0.43359 -0.42848 -0.42419 -0.42173 -0.41370 -0.41262 -0.40533 -0.39832 -0.39519 -0.38872 -0.38203 -0.37443 -0.35787 -0.35696 -0.34629 -0.33543 -0.32386 -0.30414 -0.29443 -0.29084 -0.28574 -0.28150 -0.27894 -0.27719 -0.27458 -0.27406 -0.26891 -0.24500 -0.24371 -0.24222 -0.24183 -0.14236 -0.13863 -0.11621 -0.10350 -0.06107 -0.04861 -0.04506 -0.03430 -0.02269 -0.00600 0.01132 0.01407 0.02401 0.03098 0.03306 0.03952 0.04444 0.04613 0.05280 0.05601 0.05825 0.06688 0.06896 0.06979 0.07647 0.07807 0.08324 0.09107 0.09739 0.09856 0.10249 0.10520 0.10587 0.11259 0.11642 0.11847 0.12315 0.12887 0.13182 0.13437 0.13893 0.14149 0.14595 0.15397 0.15412 0.15854 0.16421 0.17048 0.17198 0.17625 0.17774 0.18855 0.18976 0.19727 0.19983 0.20730 0.21124 0.21335 0.21441 0.22559 0.22807 0.23328 0.23428 0.23838 0.24104 0.24249 0.25267 0.26076 0.26817 0.27145 0.27995 0.28328 0.28375 0.28500 0.28566 0.28889 0.29439 0.29687 0.30222 0.30255 0.30392 0.31612 0.31852 0.32940 0.33313 0.33650 0.33880 0.34228 0.34706 0.34749 0.34920 0.35217 0.35318 0.35650 0.35923 0.36623 0.36979 0.37398 0.37471 0.37866 0.38028 0.38278 0.38792 0.39191 0.39570 0.39805 0.39862 0.40392 0.41359 0.41520 0.41698 0.41999 0.42085 0.42403 0.42933 0.43113 0.43415 0.43794 0.44672 0.45653 0.45871 0.46048 0.46565 0.46681 0.47192 0.47655 0.47745 0.48099 0.48634 0.48982 0.49390 0.49448 0.49494 0.49657 0.50237 0.50874 0.51940 0.52203 0.52240 0.52712 0.53274 0.54001 0.54198 0.54789 0.55323 0.56990 0.57265 0.57429 0.58006 0.58603 0.59498 0.59934 0.60422 0.60891 0.61337 0.61595 0.62141 0.62775 0.62846 0.63383 0.63938 0.64473 0.64620 0.65527 0.66085 0.67177 0.67422 0.68623 0.68850 0.69700 0.69817 0.70389 0.72166 0.72252 0.72866 0.73097 0.73416 0.74679 0.75606 0.76103 0.76366 0.76754 0.76990 0.78311 0.78649 0.79075 0.80191 0.81535 0.81945 0.82925 0.83708 0.83899 0.84426 0.85786 0.85907 0.86375 0.86558 0.87805 0.88418 0.88917 0.89979 0.90373 0.91036 0.91612 0.92155 0.92862 0.93176 0.93465 0.94235 0.94685 0.94877 0.95877 0.96077 0.97239 0.97364 0.98643 0.98801 0.99639 0.99754 1.00563 1.01374 1.01695 1.02393 1.02428 1.03337 1.04370 1.04775 1.05791 1.06149 1.06494 1.07058 1.07312 1.07762 1.07859 1.08963 1.09650 1.10345 1.12726 1.12841 1.13461 1.14006 1.14170 1.15271 1.15357 1.15881 1.16850 1.17365 1.18102 1.18758 1.19457 1.20110 1.20389 1.20573 1.22025 1.23124 1.23865 1.24169 1.25343 1.25699 1.26447 1.27108 1.28044 1.29493 1.30373 1.30945 1.31771 1.33252 1.33713 1.36483 1.36919 1.38009 1.38441 1.38487 1.38992 1.40149 1.41446 1.41678 1.42587 1.43387 1.45044 1.46130 1.46487 1.47950 1.48332 1.50037 1.51230 1.51366 1.53483 1.54381 1.54965 1.55278 1.56796 1.58300 1.59834 1.62138 1.62876 1.62927 1.63332 1.63842 1.63964 1.65549 1.65813 1.66277 1.67333 1.67660 1.69640 1.70046 1.70933 1.71618 1.71737 1.71954 1.73133 1.73436 1.74380 1.75782 1.76830 1.76998 1.78170 1.78514 1.79204 1.81015 1.81336 1.83040 1.84607 1.84774 1.85619 1.87406 1.88310 1.88360 1.89078 1.89412 1.90122 1.92709 1.92817 1.94568 1.95847 1.96621 1.96798 1.97519 1.98132 1.99962 2.01134 2.01195 2.01540 2.02586 2.03170 2.04556 2.04658 2.05275 2.05706 2.07341 2.07805 2.09414 2.10811 2.11360 2.11855 2.13619 2.13734 2.14694 2.15078 2.16368 2.16669 2.17974 2.18160 2.20204 2.20360 2.21943 2.23687 2.24252 2.24525 2.25128 2.25462 2.26068 2.28253 2.28524 2.29174 2.29706 2.30827 2.32436 2.33300 2.34113 2.35555 2.35617 2.36024 2.36727 2.37524 2.37961 2.38177 2.40660 2.41410 2.41587 2.42625 2.43756 2.44524 2.44929 2.45518 2.46997 2.48799 2.48853 2.50224 2.50885 2.51723 2.52196 2.53891 2.55425 2.55611 2.56678 2.57396 2.59219 2.61018 2.61247 2.63280 2.64132 2.64628 2.66273 2.66737 2.66881 2.67661 2.69427 2.70620 2.70632 2.71362 2.72679 2.72772 2.74422 2.74835 2.75229 2.75586 2.76248 2.76742 2.77256 2.78767 2.79589 2.81081 2.83674 2.84188 2.85860 2.87585 2.90144 2.90458 2.90835 2.91866 2.92405 2.92890 2.93681 2.95118 2.96361 2.96730 2.96969 2.98438 2.98780 2.98946 3.02324 3.02490 3.03797 3.03884 3.04412 3.04573 3.05232 3.05531 3.05575 3.07302 3.07934 3.08460 3.08658 3.11522 3.13256 3.13297 3.13683 3.14170 3.15005 3.16023 3.16325 3.17546 3.17713 3.18720 3.20138 3.21323 3.21344 3.22016 3.22724 3.24930 3.25644 3.26244 3.26427 3.27359 3.27394 3.29300 3.29541 3.30335 3.30365 3.31686 3.32374 3.33266 3.34063 3.34662 3.35652 3.36487 3.37603 3.38097 3.38137 3.38815 3.39340 3.39821 3.40302 3.41200 3.41911 3.42504 3.43079 3.43983 3.44352 3.44412 3.45334 3.46818 3.47115 3.48860 3.49738 3.50171 3.50251 3.51265 3.51447 3.53712 3.53841 3.54601 3.55817 3.56504 3.57257 3.59448 3.59777 3.59911 3.64678 3.65112 3.67062 3.67337 3.68184 3.68741 3.69847 3.72637 3.74242 3.75911 3.76164 3.79933 3.80552 3.81446 3.83641 3.84847 3.86145 3.88487 3.90996 3.91106 3.92196 3.93265 3.93574 3.95102 3.97047 3.97848 3.99235 4.00670 4.01884 4.06506 4.08828 4.09239 4.11006 4.11676 4.16035 4.18902 4.20109 4.24349 4.26486 4.28382 4.29981 4.33199 4.36755 4.40636 4.41537 4.43369 4.43860 4.44238 4.45112 4.48635 4.51729 4.53917 4.57417 4.58632 4.58740 4.60038 4.62845 4.64346 4.67634 4.68056 4.68989 4.71412 4.79080 4.80285 4.81305 4.82586 4.85223 4.96777 4.97514 4.99087 4.99571 5.04443 5.04836 5.05372 5.05458 5.06582 5.06974 5.07645 5.08111 5.09458 5.10710 5.11479 5.11849 5.13309 5.13554 5.14920 5.15520 5.16576 5.16873 5.19756 5.21311 5.22005 5.22293 5.25697 5.26910 5.28358 5.31129 5.32815 5.34644 5.36321 5.38539 5.38810 5.40478 5.41115 5.42419 5.43730 5.45468 5.45537 5.46385 5.46809 5.48190 5.49460 5.49742 5.51803 5.51963 5.68069 5.69537 5.70266 5.71455 5.74331 5.75856 5.79347 5.84329 5.88169 5.89040 5.91351 5.92449 5.92659 5.93172 6.03967 6.04266 6.05275 6.06163 6.13132 6.13545 6.18306 6.18801 6.30388 6.30695 6.32524 6.32990 6.34643 6.34968 6.35764 6.35870 6.42701 6.43299 6.43698 6.44036 6.44788 6.45345 6.50482 6.54286 6.55454 6.58224 6.60148 6.61055 6.64875 6.65267 6.66552 6.66753 6.69798 6.70255 6.70776 6.70936 6.74822 6.75586 6.76141 6.77102 6.96075 6.96206 6.97725 6.98773 7.04601 7.04946 7.06021 7.06818 7.08753 7.09720 7.12510 7.13337 7.15517 7.19276 7.26151 7.26378 22.41067 22.41143 22.44129 22.44457 22.50801 22.57209 23.23052 23.23331 23.27093 23.28174 32.52827 32.60185 43.69891 43.72742 43.74426 43.76744 43.78306 43.84887 43.93754 43.99091 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 Ti 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 0.950867 -0.554409 -0.559746 -0.440915 -0.442260 -0.567693 -0.565470 -0.554478 -0.556172 0.113143 0.108477 -0.134931 -0.131932 -0.126814 0.467743 -0.125818 0.471901 -0.111208 0.401304 -0.112753 0.405199 0.163726 0.160048 0.163653 0.160261 0.174755 0.178553 0.175073 0.178855 0.167685 0.187623 0.168374 0.187359 -0.00000 9.5454 0.4306 -9.4653 13.4496 -142.0754 -151.7750 -233.1432 47.9085 -12.4352 -56.4877 33.5891 23.8895 -57.4786 47.9085 -12.4352 -56.4877 -302.9038 -2523.9737 -2395.5604 167.0720 -748.3999 -629.7148 -385.3557 -1359.0576 -1006.2379 -88.1808 -2341.4204 -30895.9135 -20306.5612 -1576.2614 -1866.5150 -169.7655 -13198.8783 -4047.0002 -13925.4429 -4984.2483 -3632.2649 -11799.8212 -3276.0105 -1294.2462 -2172.4771 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. NBasis= 821 RedAO= T EigKep= 1.95D-05 NBF= 821 NBsUse= 821 1.00D-06 EigRej= -1.00D+00 NBFU= 821 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 929 928 928 929 929 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. 10178 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= 880000000 NMat= 99 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 96 vectors produced by pass 0 Test12= 6.32D-14 1.00D-09 XBig12= 2.69D-01 1.82D-01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 6.32D-14 1.00D-09 XBig12= 1.34D-01 8.02D-02. 96 vectors produced by pass 2 Test12= 6.32D-14 1.00D-09 XBig12= 1.39D-03 5.64D-03. 96 vectors produced by pass 3 Test12= 6.32D-14 1.00D-09 XBig12= 9.23D-06 2.93D-04. 96 vectors produced by pass 4 Test12= 6.32D-14 1.00D-09 XBig12= 2.46D-08 1.58D-05. 76 vectors produced by pass 5 Test12= 6.32D-14 1.00D-09 XBig12= 2.41D-11 3.90D-07. 20 vectors produced by pass 6 Test12= 6.32D-14 1.00D-09 XBig12= 1.28D-14 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 576 with 102 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 380.123 9.628 427.016 63.003 14.795 380.829 3.75545197e+00 1.69429356e-01 -3.72393830e+00 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 22 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 0.006758844 -0.000096978 -0.005909670 0.002495994 0.009326452 0.006075615 -0.007413872 -0.009288142 -0.002355891 -0.002586563 0.001723146 -0.000847700 0.000927880 -0.002072040 0.002746095 0.001122147 0.000993681 0.000680451 -0.000521110 -0.000895301 -0.001052636 -0.000940360 0.000775637 -0.000686082 0.000820129 -0.000879012 0.000965837 -0.000070303 0.001833044 0.000698453 -0.000354176 -0.001667241 0.000079265 0.000498966 0.000403184 0.000250078 -0.000207254 -0.000341518 -0.000466909 -0.000969785 -0.000066204 0.000051036 -0.002200019 -0.002647425 -0.003093141 -0.000003737 0.000130428 0.000799640 0.002723015 0.002523767 0.002195861 0.000054914 -0.000077072 0.000840887 0.001812766 -0.001875350 0.000512170 -0.000817333 0.000068472 -0.000002186 -0.000680849 0.002233636 -0.001837017 -0.000052987 -0.000047783 -0.000041715 -0.000291775 -0.000047468 0.000077075 0.000040768 0.000035387 0.000023507 -0.000083294 -0.000011397 0.000271774 -0.000134085 -0.000188221 0.000102023 0.000324663 0.000138060 0.000178432 -0.000116985 0.000157876 0.000101413 -0.000181909 -0.000167699 -0.000268773 0.000044544 0.000041899 0.000068964 -0.000058420 0.000282970 -0.000105624 -0.000076356 -0.000047549 -0.000084671 0.000136544 -0.000251239 0.000033436 0.009326452 0.002148849 (Enter /cluster/software/Gaussian/g16_C.01/l716.exe) Closed 1 1 1 -1948.49141653248 -1948.49141653401 -0.000000001528 -1948.49141653416 -0.000000000147 -1948.49141653416 0.000000000000 -1948.49141653426 -0.000000000099 -1948.49141653418 0.000000000075 -1948.49141653417 0.000000000013 -1948.49141653 7 1.942250439337e+03 -9.302878197009e+03 3.051962548791e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3932160000 LenX= 3930363526 LenY= 3929482744 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) PT260897.100S Sat Dec 2 19:54:15 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 Ti O O O O O O O O N N C C C C C C C C C C 0.950867 -0.554409 -0.559746 -0.440915 -0.442260 -0.567693 -0.565470 -0.554478 -0.556172 0.113143 0.108477 0.188843 0.191983 0.226495 0.467743 0.228110 0.471901 0.244100 0.401304 0.242979 0.405199 -0.00000 -18.77129 -18.74913 -18.74892 -18.74576 -18.74572 -16.34581 -16.34491 -16.34385 -14.06276 -14.06244 -10.01631 -10.01611 -10.01230 -10.01215 -9.93586 -9.93559 -9.93401 -9.93379 -9.93134 -9.93117 -2.28801 -1.44501 -1.44214 -1.43988 -0.99917 -0.99396 -0.99286 -0.99279 -0.92294 -0.91317 -0.91139 -0.91085 -0.89570 -0.88087 -0.72381 -0.69761 -0.69691 -0.65035 -0.60508 -0.55693 -0.51718 -0.51522 -0.51076 -0.50786 -0.49430 -0.47962 -0.47520 -0.46699 -0.45268 -0.44292 -0.43497 -0.42889 -0.42541 -0.42237 -0.41626 -0.41185 -0.40714 -0.39910 -0.39634 -0.39011 -0.38250 -0.37623 -0.35900 -0.35610 -0.34851 -0.33626 -0.32372 -0.30777 -0.29728 -0.29113 -0.28475 -0.28369 -0.28195 -0.27969 -0.27550 -0.27384 -0.27307 -0.24751 -0.24552 -0.24363 -0.24174 -0.13613 -0.13418 -0.11098 -0.08659 -0.05772 -0.04569 -0.04496 -0.03425 -0.02216 -0.00590 0.01159 0.01425 0.02320 0.03086 0.03290 0.03928 0.04441 0.04566 0.05301 0.05456 0.05849 0.06686 0.06792 0.07015 0.07752 0.07933 0.08368 0.09021 0.09606 0.09689 0.10384 0.10565 0.10672 0.11135 0.11676 0.11884 0.12247 0.12862 0.13323 0.13373 0.13800 0.14310 0.14654 0.15356 0.15405 0.15772 0.16315 0.17104 0.17271 0.17675 0.17732 0.18693 0.18956 0.19702 0.19744 0.20363 0.21163 0.21340 0.21523 0.22592 0.22667 0.23258 0.23340 0.23932 0.24078 0.24234 0.25335 0.26532 0.26840 0.27005 0.28100 0.28136 0.28530 0.28557 0.29139 0.29177 0.29314 0.29786 0.30104 0.30402 0.30710 0.31387 0.31987 0.32671 0.33377 0.33674 0.33923 0.34412 0.34557 0.34763 0.34960 0.35104 0.35250 0.35625 0.35827 0.36503 0.36934 0.37212 0.37471 0.37975 0.38202 0.38237 0.38930 0.39304 0.39593 0.39852 0.40062 0.40252 0.41542 0.41671 0.42038 0.42057 0.42132 0.42476 0.42853 0.43316 0.43692 0.43791 0.44683 0.45790 0.45839 0.46102 0.46565 0.46790 0.47280 0.47888 0.47934 0.48311 0.48818 0.49049 0.49300 0.49388 0.49465 0.49765 0.50454 0.51054 0.52008 0.52046 0.52406 0.52859 0.53505 0.53999 0.54546 0.54917 0.55830 0.56946 0.57189 0.57396 0.57906 0.58975 0.59626 0.60229 0.60448 0.60965 0.61154 0.61621 0.62419 0.63007 0.63475 0.63512 0.63875 0.64860 0.65022 0.65842 0.66044 0.67216 0.67456 0.68555 0.68919 0.69608 0.70325 0.70961 0.72281 0.72531 0.72842 0.72894 0.73515 0.75006 0.75643 0.76353 0.76511 0.76808 0.77148 0.78026 0.78967 0.79078 0.81433 0.81810 0.82184 0.83148 0.83553 0.83681 0.84474 0.85728 0.85936 0.86728 0.87146 0.87556 0.88757 0.89433 0.90053 0.90243 0.90772 0.91983 0.92194 0.92704 0.93655 0.94051 0.94637 0.94962 0.96161 0.96411 0.96967 0.97244 0.97967 0.98411 0.99132 0.99703 0.99879 1.01061 1.01133 1.02199 1.02546 1.02639 1.03208 1.03891 1.05183 1.05498 1.06446 1.06571 1.07002 1.07751 1.08173 1.08396 1.09402 1.09609 1.10231 1.12671 1.12914 1.13967 1.14328 1.14800 1.15239 1.15540 1.16076 1.17368 1.17500 1.18671 1.19377 1.19540 1.19947 1.20930 1.21018 1.22504 1.23355 1.23824 1.24231 1.25817 1.25915 1.26722 1.27731 1.28837 1.29964 1.30134 1.31206 1.32131 1.33279 1.34154 1.35912 1.36909 1.38152 1.38324 1.39062 1.40531 1.40708 1.41750 1.41842 1.42872 1.43534 1.45184 1.46090 1.46345 1.47917 1.48440 1.49780 1.51016 1.51427 1.53311 1.54811 1.55646 1.55915 1.57241 1.57757 1.60172 1.62106 1.62655 1.63036 1.63356 1.64375 1.64419 1.64891 1.65675 1.66539 1.67508 1.67679 1.69826 1.70006 1.70837 1.71223 1.71451 1.72503 1.73097 1.73229 1.74960 1.75287 1.77086 1.77317 1.78306 1.78526 1.80535 1.81391 1.81549 1.83877 1.84385 1.84778 1.85856 1.87034 1.88575 1.88894 1.89275 1.90096 1.90334 1.92345 1.93064 1.94428 1.94956 1.96340 1.96692 1.97740 1.98630 2.00005 2.01341 2.01729 2.01856 2.02532 2.03519 2.04600 2.04922 2.05580 2.06694 2.07467 2.08270 2.09078 2.10945 2.11192 2.11670 2.13886 2.13965 2.14766 2.15251 2.16361 2.16575 2.18002 2.18156 2.19847 2.20269 2.22291 2.23433 2.23944 2.25244 2.25529 2.25738 2.26930 2.28150 2.29318 2.29562 2.30262 2.31291 2.33555 2.34016 2.34451 2.36075 2.36191 2.36814 2.37690 2.37995 2.38395 2.39504 2.40637 2.41468 2.41728 2.43646 2.43827 2.44828 2.45239 2.46124 2.47885 2.48336 2.49238 2.50754 2.51459 2.52396 2.52714 2.53536 2.55907 2.55986 2.57759 2.58316 2.60155 2.60636 2.63172 2.64333 2.64448 2.65124 2.66049 2.66684 2.66915 2.68598 2.69571 2.70184 2.70436 2.71656 2.72586 2.72841 2.74394 2.74780 2.76041 2.76262 2.76773 2.77012 2.77856 2.79274 2.80545 2.81427 2.83621 2.84179 2.86565 2.88275 2.90298 2.90396 2.91403 2.91623 2.92552 2.92712 2.94324 2.95335 2.96555 2.96625 2.97474 2.98017 2.99344 2.99383 3.02877 3.03455 3.03521 3.04035 3.04556 3.05005 3.05066 3.05588 3.05624 3.07838 3.08188 3.08567 3.09153 3.11585 3.13234 3.13703 3.14154 3.14294 3.15253 3.16558 3.16772 3.17469 3.18680 3.18749 3.20407 3.20895 3.21620 3.22168 3.22904 3.24845 3.25063 3.26163 3.26466 3.27564 3.27678 3.28753 3.28982 3.30526 3.30551 3.32259 3.32289 3.33143 3.34050 3.34567 3.36461 3.36576 3.37710 3.37994 3.38525 3.38812 3.39691 3.40202 3.40218 3.41519 3.42333 3.42782 3.43370 3.44043 3.44442 3.45272 3.45463 3.47274 3.47345 3.49036 3.49341 3.50071 3.50197 3.50983 3.51692 3.53118 3.54208 3.54962 3.55713 3.57029 3.57479 3.59891 3.60385 3.60913 3.64576 3.64842 3.67253 3.68127 3.68311 3.69625 3.69779 3.73194 3.73895 3.75046 3.76502 3.80412 3.80595 3.81536 3.84097 3.85197 3.86594 3.87753 3.91104 3.91245 3.91620 3.92429 3.93264 3.95754 3.96863 3.98322 3.99286 4.00394 4.01011 4.06589 4.08669 4.09185 4.11451 4.11765 4.15371 4.18290 4.20940 4.24469 4.26467 4.27286 4.30315 4.32647 4.36906 4.40249 4.41051 4.42793 4.43016 4.43632 4.45061 4.47991 4.51607 4.53862 4.57142 4.57900 4.58158 4.59836 4.62943 4.64451 4.67783 4.67849 4.69329 4.71475 4.78632 4.80094 4.80693 4.82117 4.85637 4.95815 4.96942 4.98696 4.99008 5.04430 5.04818 5.05205 5.05253 5.06690 5.07103 5.07590 5.08042 5.09418 5.10676 5.12168 5.12228 5.13500 5.14344 5.14516 5.15405 5.16392 5.17194 5.19355 5.20923 5.20977 5.22091 5.25393 5.26700 5.28775 5.31112 5.33654 5.33701 5.36232 5.37521 5.37942 5.40807 5.41056 5.42049 5.43376 5.45433 5.45572 5.46571 5.46782 5.47635 5.49367 5.49485 5.51971 5.52167 5.67039 5.69481 5.69613 5.71425 5.73477 5.75754 5.79270 5.84956 5.86831 5.86931 5.91543 5.92066 5.92166 5.93544 6.04388 6.04661 6.05609 6.06775 6.13212 6.13662 6.19239 6.19762 6.30444 6.30728 6.32966 6.33693 6.34752 6.34940 6.35612 6.35718 6.42806 6.43489 6.43627 6.44046 6.45030 6.45903 6.50929 6.55045 6.57321 6.58811 6.60954 6.62094 6.63856 6.64384 6.66652 6.67352 6.70234 6.70290 6.71369 6.71466 6.74683 6.75671 6.76608 6.77833 6.95633 6.96038 6.98055 6.98907 7.04358 7.04902 7.06205 7.06781 7.09547 7.10618 7.12866 7.13267 7.15627 7.19992 7.26864 7.27968 22.39853 22.40918 22.43980 22.44661 22.49993 22.57238 23.21215 23.22997 23.26730 23.28203 32.53302 32.61156 43.71290 43.73381 43.75110 43.77407 43.79162 43.87963 43.97091 44.00054 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 Ti 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 0.882831 -0.549617 -0.555502 -0.445346 -0.447483 -0.546296 -0.545610 -0.558545 -0.558602 0.112095 0.107582 -0.122756 -0.118679 -0.108493 0.445164 -0.107700 0.448427 -0.107954 0.404768 -0.107522 0.408038 0.160017 0.160225 0.160203 0.160373 0.179520 0.179241 0.179608 0.179468 0.168545 0.187518 0.169175 0.187309 -0.00000 3.90879296e+00 1.66969441e-01 -3.91304791e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 9.9352 0.4244 -9.9460 14.0645 -141.3460 -147.2816 -236.7196 52.7426 -9.4168 -56.1785 33.7697 27.8341 -61.6039 52.7426 -9.4168 -56.1785 -305.6049 -2450.3487 -2412.6819 210.5819 -737.6809 -626.4186 -365.1889 -1357.6211 -969.3683 -58.6181 -2346.5966 -29985.5673 -20354.1416 -1557.8082 -1864.3010 217.5693 -12655.2618 -3906.8592 -13882.5173 -4862.5819 -3609.7934 -11569.5637 -3210.5400 -1027.6619 -1983.6184 0 -1948.4914165 7.047E-10 3.371E-5 25.1069717,20.6940056,-45.8009773,39.212806,-7.0011375,-41.7673199 C01 [X(C10H12N2O8Ti1)] 3.908793 0.1669694 -3.9130479 -0.000005293 -0.000003958 -0.000005394 0.000024798 -0.000023959 0.000010501 -0.000040299 0.000011913 -0.000026224 -0.000002824 0.000037629 0.000010807 -0.000005713 -0.000044473 -0.000019767 0.000058512 -0.000058339 0.000025027 -0.000070461 0.000049241 -0.000037231 0.000021047 0.000071390 0.000040776 -0.000026275 -0.000074902 -0.000045990 0.000025682 0.000000646 0.000020332 -0.000023080 0.000001015 -0.000017735 0.000016710 0.000010920 0.000016630 -0.000004902 -0.000002260 -0.000004601 0.000042154 -0.000027920 0.000022923 0.000042661 -0.000038231 0.000019730 -0.000040377 0.000029371 -0.000021053 -0.000051822 0.000031415 -0.000029369 0.000037291 0.000023701 0.000036956 0.000017835 0.000046833 0.000029788 -0.000037054 -0.000023071 -0.000036600 -0.000022368 -0.000050303 -0.000034529 0.000011213 0.000034962 0.000020674 0.000031588 0.000005611 0.000026243 0.000001218 -0.000025765 -0.000007937 -0.000013455 0.000007928 -0.000007636 0.000035126 -0.000043781 0.000011933 0.000060780 -0.000027014 0.000037470 -0.000030448 0.000047328 -0.000007284 -0.000054672 0.000031774 -0.000031169 0.000049844 0.000013967 0.000043175 0.000048368 0.000032702 0.000048457 -0.000054627 -0.000017485 -0.000047990 -0.000041155 -0.000026882 -0.000040912 323.9825999999999 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:33TiOOOOO1O1O1O1N4N4CCCC3CC3CC3CC3HHHHHHHHHHHH/rB:s1;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-C66-5 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 0 323.9825999999999 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:33TiOOOOO1O1O1O1N4N4CCCC3CC3CC3CC3HHHHHHHHHHHH/rB:s1;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=cib66-5:1,cib66-7:1,cib66-8:1,cib67-1:1 MEM=30000MB CHK=Ti-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 48 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 47.9479467 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 23.9800000 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 1.9656 1.9641 1.9878 1.9901 2.2219 2.2164 1.3303 1.3307 1.3187 1.3192 1.227 1.2268 1.2297 1.2296 1.4909 1.4789 1.4816 1.4914 1.4792 1.4816 1.5041 1.0981 1.1004 1.0981 1.1004 1.5258 1.0986 1.0999 1.5259 1.0985 1.0998 1.5126 1.0995 1.0988 1.5129 1.0995 1.099 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 20 139.9781 101.9297 82.9597 74.5276 142.9624 82.6098 102.62 142.715 74.6427 165.3908 74.3761 94.2102 94.0141 74.4085 78.188 117.3157 117.3108 122.561 122.0715 111.2303 103.4485 106.8951 116.2921 108.4032 110.1503 111.2197 103.5761 106.7802 116.4006 108.3325 110.0977 110.6521 106.9735 110.1221 110.3349 110.8798 107.7616 110.7392 106.9714 110.094 110.2792 110.8951 107.7409 107.4887 110.0703 111.646 108.3254 110.8074 108.4533 123.4307 113.9358 122.6327 107.424 110.1184 111.6402 108.3079 110.8494 108.4513 123.4352 113.9279 122.6359 108.6239 110.196 110.9586 107.1962 111.8853 107.9105 123.8098 113.0553 123.0816 108.6613 110.229 110.8966 107.3016 111.8087 107.8796 123.8308 113.0725 123.049 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 160.462 -106.8349 59.202 -36.9618 7.0287 159.4485 59.6795 -106.4626 7.8981 -36.7739 44.8512 -175.5207 -63.4425 -25.1374 -101.6213 -176.757 43.5075 -66.149 -102.9055 -26.3572 167.0744 41.5188 -74.7641 -31.46 -157.0156 86.7015 -85.4606 148.9838 32.7009 85.5225 -40.0331 -156.316 12.377 -113.1786 130.5385 -30.16 -155.9246 87.8413 167.1932 41.4286 -74.8054 86.0502 -39.7145 -155.9485 -84.6349 149.6004 33.3664 12.9852 -112.7794 130.9865 -156.3455 23.3305 -156.5556 23.0861 -166.8429 10.5689 -165.5154 12.0366 -35.8348 84.3857 -158.7734 82.2142 -157.5653 -40.7244 -153.0826 -32.8621 83.9788 -40.5762 77.2042 -162.2944 -162.8138 -45.0335 75.4679 73.3803 -168.8394 -48.3379 -36.8596 80.2945 -160.247 83.1342 -159.7117 -40.2532 -148.5974 -31.4433 88.0151 -36.4271 83.7744 -159.4252 81.859 -157.9394 -41.1391 -153.4862 -33.2846 83.5157 -40.5268 77.2214 -162.2509 -162.9102 -45.162 75.3657 73.3403 -168.9115 -48.3838 -37.0058 80.3165 -160.2819 82.8732 -159.8045 -40.4029 -148.8083 -31.4861 87.9156 48.0397 -70.1671 170.5726 -70.1504 171.6428 52.3825 170.5374 52.3305 -66.9298 15.9766 -164.3445 -102.9301 76.7488 138.2166 -42.1045 16.0097 -164.3453 -102.9089 76.7361 138.2263 -42.1287 20.3186 -162.248 -98.7366 78.6968 143.1485 -39.4181 19.5074 -162.9186 -99.6662 77.9078 142.2345 -40.1916 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00247 0.00251 0.00302 0.00320 0.00487 0.00506 0.00590 0.00962 0.01193 0.01250 0.01752 0.02128 0.02361 0.02444 0.02466 0.02624 0.02832 0.02922 0.03449 0.03494 0.03581 0.03651 0.03742 0.03810 0.03840 0.03897 0.04019 0.04323 0.04359 0.04441 0.05060 0.05146 0.05281 0.05385 0.06119 0.06799 0.07013 0.07098 0.07500 0.07509 0.07561 0.07601 0.07869 0.08257 0.08588 0.09302 0.09887 0.09947 0.10272 0.10375 0.11205 0.12046 0.14531 0.15556 0.17060 0.18058 0.18325 0.18819 0.19129 0.19346 0.19934 0.20411 0.22498 0.22655 0.23281 0.23852 0.24563 0.25786 0.26367 0.27035 0.27390 0.28312 0.28754 0.32242 0.32315 0.32335 0.32338 0.32431 0.32447 0.32915 0.32943 0.32976 0.33011 0.33100 0.33124 0.33636 0.33673 0.35599 0.36210 0.73153 0.73401 0.73878 0.74234 Angle between quadratic step and forces= 59.15 degrees. 1 2 0.00000282 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 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2.51386 2.51471 2.49200 2.49294 2.31862 2.31832 2.32382 2.32363 2.81730 2.79468 2.79980 2.81839 2.79525 2.79987 2.84225 2.07520 2.07944 2.07511 2.07938 2.88335 2.07598 2.07842 2.88363 2.07592 2.07835 2.85831 2.07784 2.07641 2.85904 2.07771 2.07689 2.44308 1.77901 1.44792 1.30075 2.49516 1.44181 1.79106 2.49085 1.30276 2.88661 1.29811 1.64428 1.64086 1.29867 1.36464 2.04755 2.04746 2.13909 2.13055 1.94133 1.80552 1.86567 2.02968 1.89199 1.92249 1.94115 1.80775 1.86367 2.03157 1.89076 1.92157 1.93124 1.86704 1.92199 1.92571 1.93522 1.88079 1.93276 1.86700 1.92150 1.92474 1.93549 1.88043 1.87603 1.92109 1.94859 1.89064 1.93395 1.89287 2.15427 1.98855 2.14034 1.87490 1.92193 1.94849 1.89033 1.93469 1.89283 2.15435 1.98842 2.14040 1.89584 1.92328 1.93659 1.87093 1.95277 1.88339 2.16089 1.97319 2.14818 1.89650 1.92386 1.93551 1.87277 1.95143 1.88285 2.16126 1.97349 2.14761 2.80059 -1.86462 1.03327 -0.64511 0.12267 2.78290 1.04161 -1.85812 0.13785 -0.64182 0.78280 -3.06341 -1.10728 -0.43873 -1.77363 -3.08499 0.75935 -1.15452 -1.79604 -0.46002 2.91600 0.72464 -1.30488 -0.54908 -2.74044 1.51323 -1.49157 2.60026 0.57074 1.49265 -0.69870 -2.72823 0.21602 -1.97533 2.27833 -0.52639 -2.72140 1.53312 2.91807 0.72306 -1.30560 1.50186 -0.69315 -2.72182 -1.47716 2.61102 0.58235 0.22663 -1.96837 2.28615 -2.72874 0.40720 -2.73241 0.40293 -2.91196 0.18446 -2.88879 0.21008 -0.62544 1.47280 -2.77112 1.43490 -2.75004 -0.71078 -2.67180 -0.57356 1.46570 -0.70819 1.34746 -2.83257 -2.84164 -0.78598 1.31716 1.28073 -2.94680 -0.84366 -0.64332 1.40140 -2.79684 1.45096 -2.78750 -0.70255 -2.59352 -0.54879 1.53615 -0.63577 1.46214 -2.78250 1.42871 -2.75656 -0.71801 -2.67884 -0.58093 1.45762 -0.70732 1.34777 -2.83181 -2.84332 -0.78822 1.31538 1.28003 -2.94806 -0.84445 -0.64587 1.40179 -2.79745 1.44641 -2.78912 -0.70516 -2.59719 -0.54954 1.53442 0.83845 -1.22464 2.97706 -1.22435 2.99573 0.91425 2.97644 0.91334 -1.16814 0.27884 -2.86835 -1.79647 1.33952 2.41233 -0.73486 0.27942 -2.86837 -1.79610 1.33930 2.41250 -0.73529 0.35463 -2.83176 -1.72328 1.37352 2.49841 -0.68798 0.34047 -2.84347 -1.73950 1.35975 2.48246 -0.70147 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000014 0.000003 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.580725e-12 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 1.9656 1.9641 1.9878 1.9901 2.2219 2.2164 1.3303 1.3307 1.3187 1.3192 1.227 1.2268 1.2297 1.2296 1.4909 1.4789 1.4816 1.4914 1.4792 1.4816 1.5041 1.0981 1.1004 1.0981 1.1004 1.5258 1.0986 1.0999 1.5259 1.0985 1.0998 1.5126 1.0995 1.0988 1.5129 1.0995 1.099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 139.9781 101.9297 82.9597 74.5276 142.9624 82.6098 102.62 142.715 74.6427 165.3908 74.3761 94.2102 94.0141 74.4085 78.188 117.3157 117.3108 122.561 122.0715 111.2303 103.4485 106.8951 116.2921 108.4032 110.1503 111.2197 103.5761 106.7802 116.4006 108.3325 110.0977 110.6521 106.9735 110.1221 110.3349 110.8798 107.7616 110.7392 106.9714 110.094 110.2792 110.8951 107.7409 107.4887 110.0703 111.646 108.3254 110.8074 108.4533 123.4307 113.9358 122.6327 107.424 110.1184 111.6402 108.3079 110.8494 108.4513 123.4352 113.9279 122.6359 108.6239 110.196 110.9586 107.1962 111.8853 107.9105 123.8098 113.0553 123.0816 108.6613 110.229 110.8966 107.3016 111.8087 107.8796 123.8308 113.0725 123.049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 160.462 -106.8349 59.202 -36.9618 7.0287 159.4485 59.6795 -106.4626 7.8981 -36.7739 44.8512 -175.5207 -63.4425 -25.1374 -101.6213 -176.757 43.5075 -66.149 -102.9055 -26.3572 167.0744 41.5188 -74.7641 -31.46 -157.0156 86.7015 -85.4606 148.9838 32.7009 85.5225 -40.0331 -156.316 12.377 -113.1786 130.5385 -30.16 -155.9246 87.8413 167.1932 41.4286 -74.8054 86.0502 -39.7145 -155.9485 -84.6349 149.6004 33.3664 12.9852 -112.7794 130.9865 -156.3455 23.3305 -156.5556 23.0861 -166.8429 10.5689 -165.5154 12.0366 -35.8348 84.3857 -158.7734 82.2142 -157.5653 -40.7244 -153.0826 -32.8621 83.9788 -40.5762 77.2042 -162.2944 -162.8138 -45.0335 75.4679 73.3803 -168.8394 -48.3379 -36.8596 80.2945 -160.247 83.1342 -159.7117 -40.2532 -148.5974 -31.4433 88.0151 -36.4271 83.7744 -159.4252 81.859 -157.9394 -41.1391 -153.4862 -33.2846 83.5157 -40.5268 77.2214 -162.2509 -162.9102 -45.162 75.3657 73.3403 -168.9115 -48.3838 -37.0058 80.3165 -160.2819 82.8732 -159.8045 -40.4029 -148.8083 -31.4861 87.9156 48.0397 -70.1671 170.5726 -70.1504 171.6428 52.3825 170.5374 52.3305 -66.9298 15.9766 -164.3445 -102.9301 76.7488 138.2166 -42.1045 16.0097 -164.3453 -102.9089 76.7361 138.2263 -42.1287 20.3186 -162.248 -98.7366 78.6968 143.1485 -39.4181 19.5074 -162.9186 -99.6662 77.9078 142.2345 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0782490532 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.965628 0.000000 1.964075 3.692456 0.000000 1.987793 3.070890 2.608554 0.000000 1.990079 2.620153 3.086416 3.945588 0.000000 3.979024 2.252448 5.809592 5.088564 3.721529 0.000000 3.978369 5.807536 2.252753 3.714772 5.101717 7.946168 0.000000 4.077570 4.459712 4.801951 2.248527 5.942720 6.009385 5.411396 0.000000 4.072971 4.816904 4.455557 5.939035 2.249102 5.441124 6.003775 8.004638 0.000000 2.221867 2.543658 3.967168 2.551281 3.084827 3.576420 5.491662 3.584366 5.000157 0.000000 2.216397 3.966277 2.542488 3.083931 2.549860 5.494486 3.575817 4.984295 3.586290 2.798747 0.000000 3.091656 3.956944 4.384812 3.183009 3.722563 4.886003 5.422634 4.064537 5.159790 1.490851 2.464795 0.000000 3.087015 4.381334 3.956669 3.729038 3.169099 5.420972 4.887609 5.150132 4.067008 2.463028 1.491427 1.504051 0.000000 2.941458 2.396811 4.866187 3.817826 2.992477 2.419210 6.669270 4.776900 4.774112 1.478880 3.700370 2.522485 3.224313 0.000000 2.834289 1.330278 4.738554 3.928488 2.889012 1.226962 6.807752 5.015937 4.874237 2.423094 4.350723 3.790702 4.338140 1.525803 0.000000 2.939311 4.863813 2.397193 2.992286 3.822554 6.669380 2.419241 4.747386 4.776782 3.696725 1.479182 3.224569 2.524717 4.885806 5.473216 0.000000 2.833159 4.737143 1.330725 2.882388 3.940500 6.808619 1.226799 4.849347 5.012077 4.348975 2.422452 4.340334 3.791921 5.474102 5.658123 1.525949 0.000000 3.007521 2.952221 4.582416 2.364121 4.347315 3.996225 5.909534 2.414648 6.403806 1.481590 3.943183 2.410894 3.698771 2.427300 2.980982 4.446272 4.922256 0.000000 2.917515 3.396615 3.914449 1.318709 4.728941 5.031265 4.892589 1.229715 6.798812 2.431925 3.910492 3.082447 4.102685 3.674256 3.948532 3.923939 4.107220 1.512553 0.000000 3.000623 4.586770 2.949959 4.343132 2.365091 5.921003 3.993818 6.389359 2.414543 3.947414 1.481626 3.700988 2.410317 4.457136 4.931427 2.426800 2.978822 5.237983 5.284852 0.000000 2.913538 3.925624 3.398161 4.726249 1.319209 4.911229 5.032163 6.796346 1.229612 3.920344 2.432840 4.106727 3.079574 3.940630 4.123576 3.675812 3.949845 5.293270 5.599601 1.512940 0.000000 3.436624 4.473805 4.422880 2.875857 4.488709 5.655174 5.082678 3.399105 5.984786 2.093907 2.803002 1.098147 2.148495 3.393985 4.516884 3.034162 4.151023 2.406985 2.636273 4.210252 4.862568 0.000000 4.061592 4.605259 5.464000 4.169921 4.427414 5.071981 6.492157 4.696684 5.688878 2.135943 3.421856 1.100393 2.157030 2.668721 4.138407 4.231136 5.422087 2.863813 3.833571 4.489056 4.772088 1.775964 0.000000 3.425668 4.415225 4.470247 4.488997 2.851518 5.078627 5.655832 5.976174 3.402427 2.800428 2.094343 2.147758 1.098100 3.033412 4.146088 3.396622 4.516694 4.208517 4.857524 2.408452 2.630477 3.058749 2.451056 0.000000 4.058625 5.461306 4.606602 4.440112 4.154532 6.489884 5.076591 5.680343 4.692094 3.420528 2.136068 2.157196 1.100359 4.230040 5.419719 2.673513 4.141990 4.487902 4.770892 2.858696 3.825477 2.452479 2.554137 1.775664 0.000000 3.221182 2.990964 4.996767 4.450435 2.606772 2.841923 6.787145 5.668604 3.970631 2.123439 3.498875 2.689502 2.908984 1.098563 2.142184 4.865866 5.562634 3.378557 4.514160 3.948873 3.298224 3.734460 2.751928 2.366100 3.882310 0.000000 3.961067 3.229958 5.884716 4.520694 4.070136 2.682381 7.594871 5.016322 5.723614 2.143999 4.616568 2.936440 3.896202 1.099852 2.174858 5.734353 6.421879 2.612503 4.074030 5.436965 4.961061 3.725612 2.694814 3.702283 4.773891 1.783653 0.000000 3.220904 4.991179 2.990938 2.611048 4.453320 6.782430 2.841622 3.939505 5.670221 3.492280 2.124281 2.909432 2.693829 4.861760 5.557533 1.098528 2.142058 3.933802 3.279030 3.378694 4.516154 2.367253 3.884854 3.738336 2.762072 5.028728 5.567265 0.000000 3.958077 5.883157 3.230789 4.070474 4.524132 7.596533 2.683268 5.693737 5.015162 4.612372 2.144165 3.894218 2.937945 5.734989 6.422075 1.099814 2.175486 5.425172 4.943439 2.611977 4.074707 3.698771 4.772840 3.729895 2.697648 5.572436 6.553226 1.783571 0.000000 3.336095 2.593927 5.026651 2.916230 4.566187 3.350456 6.575304 2.834615 6.720241 2.128129 4.712214 3.352912 4.561258 2.483493 2.544340 5.313877 5.590830 1.099546 2.116649 5.875992 5.682249 3.492904 3.697289 4.905823 5.443023 3.566036 2.542107 4.895426 6.338981 0.000000 4.003858 3.973051 5.512917 3.230849 5.203278 4.661211 6.625684 2.683932 7.124317 2.137069 4.551684 2.517687 3.993987 2.926690 3.767787 4.994962 5.680377 1.098790 2.175812 5.891291 6.042594 2.363162 2.600412 4.520802 4.602939 3.811498 2.738101 4.337055 5.867314 1.777482 0.000000 3.330040 5.031541 2.591870 4.559352 2.925383 6.587281 3.347664 6.702236 2.830818 4.715843 2.128520 4.563593 3.353089 5.324143 5.600202 2.483350 2.542021 5.874192 5.671215 1.099476 2.118315 4.908101 5.444431 3.494525 3.694119 4.910400 6.349623 3.565977 2.542481 6.485020 6.605951 0.000000 3.997125 5.517475 3.970622 5.200726 3.227572 6.638658 4.657676 7.107347 2.685938 4.554982 2.136524 3.994127 2.516558 5.006401 5.690279 2.924658 3.764710 5.890388 6.033232 1.099044 2.175400 4.518588 4.602450 2.368384 2.591671 4.353050 5.880394 3.810419 2.735284 6.607502 6.395950 1.777281 0.000000 0.3803643 0.3408565 0.2416204 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. NBasis= 821 RedAO= T EigKep= 1.95D-05 NBF= 821 NBsUse= 821 1.00D-06 EigRej= -1.00D+00 NBFU= 821 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 929 928 928 929 929 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1948.49141653380 -1948.49141653 1 1.942250438993e+03 -9.302878196728e+03 3.051962548854e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3932160000 LenX= 3930363526 LenY= 3929482744 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. 15085 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= 890000000 NMat= 99 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 6.32D-14 1.00D-09 XBig12= 3.74D+02 5.76D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 6.32D-14 1.00D-09 XBig12= 1.77D+02 3.39D+00. 99 vectors produced by pass 2 Test12= 6.32D-14 1.00D-09 XBig12= 4.85D+00 2.23D-01. 99 vectors produced by pass 3 Test12= 6.32D-14 1.00D-09 XBig12= 1.54D-02 1.24D-02. 99 vectors produced by pass 4 Test12= 6.32D-14 1.00D-09 XBig12= 3.40D-05 5.01D-04. 73 vectors produced by pass 5 Test12= 6.32D-14 1.00D-09 XBig12= 4.45D-08 1.15D-05. 11 vectors produced by pass 6 Test12= 6.32D-14 1.00D-09 XBig12= 2.50D-11 4.04D-07. 3 vectors produced by pass 7 Test12= 6.32D-14 1.00D-09 XBig12= 2.88D-14 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 582 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 314.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 299.327 5.925 345.212 47.739 10.027 299.922 368.527 9.323 413.045 60.772 14.085 369.246 (Enter /cluster/software/Gaussian/g16_C.01/l716.exe) PT159481.400S Sat Dec 2 21:18:12 2023 -18.77129 -18.74913 -18.74892 -18.74576 -18.74573 -16.34581 -16.34491 -16.34385 -14.06276 -14.06244 -10.01631 -10.01611 -10.01230 -10.01215 -9.93586 -9.93559 -9.93401 -9.93379 -9.93134 -9.93117 -2.28801 -1.44501 -1.44214 -1.43988 -0.99917 -0.99396 -0.99286 -0.99279 -0.92294 -0.91317 -0.91139 -0.91085 -0.89570 -0.88087 -0.72381 -0.69761 -0.69691 -0.65035 -0.60508 -0.55693 -0.51718 -0.51522 -0.51076 -0.50786 -0.49430 -0.47962 -0.47520 -0.46699 -0.45268 -0.44292 -0.43497 -0.42889 -0.42541 -0.42237 -0.41626 -0.41185 -0.40714 -0.39910 -0.39634 -0.39011 -0.38250 -0.37623 -0.35900 -0.35610 -0.34851 -0.33626 -0.32372 -0.30777 -0.29728 -0.29113 -0.28475 -0.28369 -0.28195 -0.27969 -0.27550 -0.27384 -0.27307 -0.24751 -0.24552 -0.24363 -0.24174 -0.13613 -0.13418 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5.31112 5.33654 5.33701 5.36232 5.37521 5.37942 5.40807 5.41056 5.42049 5.43376 5.45433 5.45572 5.46571 5.46782 5.47635 5.49367 5.49485 5.51971 5.52167 5.67039 5.69481 5.69613 5.71425 5.73477 5.75754 5.79270 5.84956 5.86831 5.86931 5.91543 5.92066 5.92166 5.93544 6.04388 6.04661 6.05609 6.06775 6.13212 6.13662 6.19239 6.19762 6.30444 6.30728 6.32966 6.33693 6.34752 6.34940 6.35612 6.35718 6.42806 6.43489 6.43627 6.44046 6.45030 6.45903 6.50929 6.55045 6.57321 6.58811 6.60954 6.62094 6.63856 6.64384 6.66652 6.67352 6.70234 6.70290 6.71369 6.71466 6.74683 6.75671 6.76608 6.77833 6.95633 6.96038 6.98055 6.98907 7.04358 7.04902 7.06205 7.06781 7.09547 7.10618 7.12866 7.13267 7.15627 7.19992 7.26864 7.27968 22.39853 22.40918 22.43980 22.44661 22.49993 22.57238 23.21215 23.22997 23.26730 23.28203 32.53302 32.61156 43.71290 43.73381 43.75110 43.77407 43.79162 43.87963 43.97091 44.00054 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 Ti 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 0.882830 -0.549616 -0.555502 -0.445346 -0.447483 -0.546296 -0.545609 -0.558545 -0.558602 0.112095 0.107582 -0.122756 -0.118679 -0.108493 0.445164 -0.107700 0.448427 -0.107955 0.404768 -0.107522 0.408038 0.160017 0.160225 0.160203 0.160373 0.179520 0.179241 0.179608 0.179468 0.168545 0.187518 0.169175 0.187309 -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 Ti O O O O O O O O N N C C C C C C C C C C 0.882830 -0.549616 -0.555502 -0.445346 -0.447483 -0.546296 -0.545609 -0.558545 -0.558602 0.112095 0.107582 0.197486 0.201896 0.250267 0.445164 0.251376 0.448427 0.248109 0.404768 0.248963 0.408038 0.00000 3.90879275e+00 1.66969781e-01 -3.91304825e+00 2.99327500e+02 5.92478257e+00 3.45211918e+02 4.77389726e+01 1.00268581e+01 2.99921743e+02 -18.5907 -0.0029 -0.0028 -0.0010 24.2351 30.5562 60.3353 61.0058 73.7382 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 60.0713 60.6350 73.6107 75.4641 139.0257 139.4437 189.1598 198.0954 215.5570 238.1124 251.4620 255.9689 267.5296 297.5672 304.7799 316.1274 318.9233 350.7281 364.5475 376.9584 404.6187 415.1053 432.6885 452.0411 469.6110 485.1576 506.1747 540.6722 547.4646 561.1370 571.7375 577.5447 596.1438 638.7781 688.7745 703.4619 709.5137 715.5841 810.0791 855.4082 870.8843 878.7359 909.7041 916.5442 942.6476 944.9161 954.5365 971.0520 985.8512 1010.0906 1033.2209 1060.7162 1067.4075 1092.4119 1155.7841 1165.6415 1171.3812 1211.8321 1227.7005 1229.5922 1231.0836 1234.0770 1237.7348 1261.5550 1272.3291 1309.0845 1313.1698 1315.0589 1316.6546 1355.4016 1396.7901 1406.0785 1409.5982 1414.0809 1418.6444 1435.1543 1440.6780 1618.0399 1619.9915 1625.2195 1639.0255 3002.2454 3003.9797 3006.9441 3007.1142 3009.1534 3010.2837 3046.9153 3055.7734 3058.6391 3063.1316 3064.0416 3065.1679 12.7325 13.2204 8.7309 9.4245 5.2701 5.6403 8.7697 11.2383 5.5916 7.5612 5.9243 6.7840 4.8448 4.8429 4.4727 4.2833 3.6132 3.7365 8.7692 3.9032 4.8962 11.2940 5.2780 7.3974 3.5182 3.9368 4.1223 3.7504 4.1150 3.4119 2.7302 2.5075 3.8354 3.3405 5.9163 6.9493 7.1897 7.0696 2.4144 3.9660 6.1217 5.3198 5.1237 5.2937 2.4242 2.5305 2.5498 2.5031 1.9958 2.8691 2.7775 3.0417 2.6960 2.4346 2.9455 7.1547 5.7089 5.4936 1.3291 1.3708 1.5667 1.2289 2.5912 1.3650 1.3539 1.4533 1.4594 1.5579 1.4942 1.2887 1.2024 1.0946 1.1172 1.1486 1.1145 1.0746 1.0906 12.1725 12.1003 12.2007 12.3676 1.0606 1.0606 1.0603 1.0606 1.0597 1.0598 1.1058 1.1047 1.1048 1.1043 1.1041 1.1048 0.0271 0.0286 0.0279 0.0316 0.0600 0.0646 0.1849 0.2598 0.1531 0.2526 0.2207 0.2619 0.2043 0.2527 0.2448 0.2522 0.2165 0.2708 0.6866 0.3268 0.4723 1.1466 0.5822 0.8906 0.4571 0.5460 0.6223 0.6460 0.7267 0.6330 0.5258 0.4928 0.8031 0.8031 1.6537 2.0262 2.1325 2.1329 0.9335 1.7098 2.7355 2.4202 2.4983 2.6201 1.2692 1.3312 1.3688 1.3907 1.1428 1.7247 1.7470 2.0163 1.8098 1.7118 2.3182 5.7276 4.6153 4.7533 1.1803 1.2211 1.3990 1.1027 2.3388 1.2800 1.2913 1.4674 1.4828 1.5874 1.5261 1.3949 1.3822 1.2750 1.3078 1.3532 1.3216 1.3041 1.3337 18.7762 18.7098 18.9871 19.5753 5.6322 5.6388 5.6483 5.6505 5.6536 5.6582 6.0485 6.0777 6.0896 6.1046 6.1074 6.1155 15.0002 11.9036 21.4202 3.1377 14.2908 11.2402 6.0899 7.4142 3.5542 37.4308 1.4549 8.2352 23.7698 114.2675 8.2016 12.7359 9.2168 1.8649 91.4067 21.9667 487.6980 35.6019 367.4500 19.8564 2.9596 413.0586 25.2471 156.4619 6.7249 12.2893 6.7839 39.6824 6.8391 109.7319 209.9194 114.1329 11.4242 222.3034 9.6556 57.7396 439.1383 11.9369 423.2935 4.6896 7.4454 3.8032 40.3619 13.9039 5.8333 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