Orca 6.1.1 RELEASE 1 2 11s6p2d1f 5s1p 5s3p2d1f 3s1p 0 1 2 O O H 1 1 2 31.9988 AuxInfo=1/0/N:1,2/CRV:2.1/rA:3nOO1H/rB:s1;s1;/rC:-.0539,0,.0898;.0495,0,1.4119;.8687,0,-.247; Method DFT(GTOs) Exchange B88 XAlpha 0.666667 XBeta 0.004200 Correlation LYP LDAOpt VWN-5 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.200000 ScalDFX 0.720000 ScalDFC 0.810000 ScalLDAC 1.000000 Perturbative correction 0.000000 NL short-range parameter 4.800000 RI-approximation to the Coulomb term is turned on functions 109 RIJ-COSX (HFX calculated with COS-X)) on IntName opt HFTyp UHF Charge 0 Mult 2 NEL 17 Dim 68 ENuc 32.1361170397 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVKDIIS off CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 50 Auto Start num. interpolation iter. 10 iterations 24 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold (grad. norm) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 1.000e-02 NR start threshold (gradient norm) 1.000e-04 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Quad. conv. algorithm NR David. guess on Maximum white noise 0.010 Pseudo random numbers off Inactive MOs canonical Orbital update algorithm Taylor Preconditioner Diag Full preconditioner red. dimension 250 SOSCF CNVSOSCF on Start iteration SOSCFMaxIt 150 Startup grad/error SOSCFStart 0.003300 Hessian update SOSCFHessUp L-BFGS Autom. constraints SOSCFAutoConstrain off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 Method DFT(GTOs) Exchange B88 XAlpha 0.666667 XBeta 0.004200 Correlation LYP LDAOpt VWN-5 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.200000 ScalDFX 0.720000 ScalDFC 0.810000 ScalLDAC 1.000000 Perturbative correction 0.000000 NL short-range parameter 4.800000 RI-approximation to the Coulomb term is turned on functions 109 RIJ-COSX (HFX calculated with COS-X)) on IntName opt HFTyp UHF Charge 0 Mult 2 NEL 17 Dim 68 ENuc 32.1546609121 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVKDIIS off CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 24 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold (grad. norm) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 1.000e-02 NR start threshold (gradient norm) 1.000e-04 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Quad. conv. algorithm NR David. guess on Maximum white noise 0.010 Pseudo random numbers off Inactive MOs canonical Orbital update algorithm Taylor Preconditioner Diag Full preconditioner red. dimension 250 SOSCF CNVSOSCF on Start iteration SOSCFMaxIt 150 Startup grad/error SOSCFStart 0.003300 Hessian update SOSCFHessUp L-BFGS Autom. constraints SOSCFAutoConstrain off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 RIJCOSX DEF2-TZVP DEF2/J B3LYP D3BJ Opt Freq 0 2 base "opt" pal nprocs 16 maxcore 1000 RIJCOSX DEF2-TZVP DEF2/J B3LYP D3BJ SMD(Water) 0 2 base "sp" pal nprocs 16 maxcore 1000 31.9988 AuxInfo=1/0/N:1,2/CRV:2.1/rA:3nOO1H/rB:s1;s1;/rC:-.0525,0,.0891;.0499,0,1.4113;.8669,0,-.2457; -150.913203414673 -150.913230230723 0 1 2 O O H -0.034020 -0.138449 0.172469 0.277959 0.722561 -0.000519 0 1 2 O O H 8.1640 8.1673 0.6687 8.0000 8.0000 1.0000 -0.1640 -0.1673 0.3313 2.2255 1.8310 0.8981 2.1403 1.2836 0.8980 0.0851 0.5474 0.0001 1.2630 0.8774 0 1 0 2 0.0000000 1.0000000 0 1 2 O O H -0.164041 -0.167272 0.331313 0.266598 0.742595 -0.009193 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -523.9826 -522.8590 -32.7566 -23.8859 -15.5138 -13.6643 -13.2655 -8.4548 -8.2858 0.1088 2.4517 9.4481 10.2040 10.2283 10.5268 12.1180 12.9038 13.1193 15.1376 19.6344 UP 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -523.7405 -522.2890 -32.0157 -22.7413 -15.1044 -12.8515 -11.4996 -7.7738 -3.4337 0.1919 2.9684 9.5238 10.4308 10.6259 10.7929 12.2201 13.2405 13.8009 15.2394 DOWN 0.00 0.00 0.00 0.00 0.00 0.00 1162.47 1430.95 3565.43 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.083814 -0.000002 -0.617577 0.069178 0.000001 0.588987 0.232311 0.000014 0.453778 -0.057825 -0.000004 0.002780 0.041336 0.000004 -0.063292 0.261704 0.000013 0.960440 0.061029 0.000005 -0.018033 -0.001390 -0.000000 -0.001880 -0.946599 -0.000075 0.316063 6 7 8 1162.47 1430.95 3565.43 0.001513 0.001534 0.000341 0.009432 0.000000 0.037734 0.009630 0.000000 0.037969 -0.016248 -0.000001 0.008770 31.9988 AuxInfo=1/0/N:1,2/CRV:2.1/rA:3nOO1H/rB:s1;s1;/rC:-.0524,0,.089;.0499,0,1.4113;.8668,0,-.2456; -150.91233626749127 32.13611703972510 -183.04843117083777 -271.11544531960135 88.06701414876356 -301.32155836138395 150.40922209389271 2.00334496892275 9.000000050860 8.000000596168 17.000000647028 -13.324880971128 -0.710708456395 -14.035589427523 0.753849 0.5 0.750000 0.003849 -0.000867147 0.753844 0.5 0.750000 0.003844 -0.000867172 0.753844 0.5 0.750000 0.003844 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -523.9738 -522.8623 -32.7673 -23.9078 -15.5270 -13.6669 -13.2684 -8.4591 -8.2904 0.1315 2.4476 9.4891 10.2034 10.2275 10.5317 12.1260 12.9027 13.1235 15.1422 19.6298 UP 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -523.7322 -522.2921 -32.0276 -22.7637 -15.1166 -12.8545 -11.5030 -7.7780 -3.4373 0.2148 2.9640 9.5658 10.4304 10.6299 10.7922 12.2285 13.2441 13.7998 15.2442 DOWN 0.0000000 1.0000000 0 1 2 O O H -0.163552 -0.167259 0.330811 0.266103 0.742909 -0.009012 0 1 2 O O H -0.032201 -0.137996 0.170197 0.277418 0.722866 -0.000284 0 1 2 O O H 8.1636 8.1673 0.6692 8.0000 8.0000 1.0000 -0.1636 -0.1673 0.3308 2.2256 1.8306 0.8988 2.1407 1.2828 0.8987 0.0849 0.5479 0.0001 1.2624 0.8783 0 1 0 2 -0.000867175 -150.913213564283 0.788730646 -0.138560315 0.650170331 0.000067021 -0.000012666 0.000054356 -0.904697191 0.278463984 -0.626233206 SCF 0.902712297 2.294512311 298.15 1.00 33.01 -150.91321356 0.01403086 0.00002602 0.00141627 0.00141627 -150.89632414 0.00285856 0.01403086 0.01688942 -150.89632414 0.00094421 -150.89537993 0.00065446 0.00003044 0.00799371 0.01730133 0.02597994 -150.89537993 -0.02597994 -150.92135987 -0.00814630 Orca 6.1.1 RELEASE 1 2 11s6p2d1f 5s1p 5s3p2d1f 3s1p 0 1 2 O O H 1 1 2 31.9988 AuxInfo=1/0/N:1,2/CRV:2.1/rA:3nOO1H/rB:s1;s1;/rC:-.0524,0,.089;.0499,0,1.4113;.8668,0,-.2456; Method DFT(GTOs) Exchange B88 XAlpha 0.666667 XBeta 0.004200 Correlation LYP LDAOpt VWN-5 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.200000 ScalDFX 0.720000 ScalDFC 0.810000 ScalLDAC 1.000000 Perturbative correction 0.000000 NL short-range parameter 4.800000 RI-approximation to the Coulomb term is turned on functions 109 RIJ-COSX (HFX calculated with COS-X)) on IntName sp HFTyp UHF Charge 0 Mult 2 NEL 17 Dim 68 ENuc 32.1546609121 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVKDIIS off CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 24 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold (grad. norm) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 1.000e-02 NR start threshold (gradient norm) 1.000e-04 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Quad. conv. algorithm NR David. guess on Maximum white noise 0.010 Pseudo random numbers off Inactive MOs canonical Orbital update algorithm Taylor Preconditioner Diag Full preconditioner red. dimension 250 SOSCF CNVSOSCF on Start iteration SOSCFMaxIt 150 Startup grad/error SOSCFStart 0.003300 Hessian update SOSCFHessUp L-BFGS Autom. constraints SOSCFAutoConstrain off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 31.9988 AuxInfo=1/0/N:1,2/CRV:2.1/rA:3nOO1H/rB:s1;s1;/rC:-.0524,0,.089;.0499,0,1.4113;.8668,0,-.2456; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Discretization scheme Constant charge density Threshold for H atoms 5.0000 (charges/Ang^2) Threshold for non-H atoms 5.0000 (charges/Ang^2) Epsilon function type CPCM O H 1.5200 1.2000 Element-dependent radii Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) Cavity surface points 249 Cavity Volume 175.8692 Cavity Surface-area 161.6349 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.0s) Overall time for CPCM initialization 0.0s -150.92385311523191 32.15466091212819 -183.06417547699706 -271.19615111790165 88.13197564090459 -0.01542203034761 -301.31250555796737 150.38865244273546 2.00355878361700 8.999999729897 8.000000182863 16.999999912760 -13.325313475952 0.753992 0.5 0.750000 0.003992 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -523.7744 -522.7833 -32.5822 -23.7120 -15.3273 -13.5539 -13.2188 -8.3711 -8.2822 1.2165 2.6143 9.7487 10.3217 10.3673 10.4989 12.1807 12.8605 12.9792 15.6881 19.5946 UP 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -523.5062 -522.2386 -31.8207 -22.5691 -14.9241 -12.8090 -11.3064 -7.7899 -3.4545 1.3450 3.0824 9.9171 10.5383 10.5613 10.9738 12.2830 13.0791 13.7034 15.8041 DOWN -0.0000000 1.0000000 0 1 2 O O H -0.174754 -0.226465 0.401219 0.301738 0.707018 -0.008756 0 1 2 O O H -0.018060 -0.187617 0.205678 0.309720 0.690048 0.000233 0 1 2 O O H 8.1748 8.2265 0.5988 8.0000 8.0000 1.0000 -0.1748 -0.2265 0.4012 2.2186 1.7984 0.8491 2.1135 1.2974 0.8490 0.1052 0.5010 0.0001 1.2809 0.8325 0 1 0 2 -0.000867175 -150.924720289848 0.788730646 0.009030132 0.797760778 0.000067021 0.000000277 0.000067298 -0.904697191 0.057483334 -0.847213857 SCF 1.163698235 2.957885846