Orca 6.1.1 RELEASE 1 2 3 11s6p2d1f 5s1p 11s6p2d1f 5s3p2d1f 3s1p 5s3p2d1f 0 1 2 3 4 C H H H O 1 2 2 2 3 28.0101 AuxInfo=1/0/N:1,5/CRV:2.1/rA:5nCHHHO1/rB:s1;s1;s1;s1;/rC:-.0186,-.0535,.062;.1489,.9655,-.3058;.7722,-.6822,-.3875;-.9741,-.464,-.2832;.1619,-.1743,1.4068; 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 131 RIJ-COSX (HFX calculated with COS-X)) on IntName opt HFTyp UHF Charge 0 Mult 2 NEL 17 Dim 80 ENuc 34.4758090561 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 131 RIJ-COSX (HFX calculated with COS-X)) on IntName opt HFTyp UHF Charge 0 Mult 2 NEL 17 Dim 80 ENuc 34.4182980289 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 UKS 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 28.0101 AuxInfo=1/0/N:1,5/CRV:2.1/rA:5nCHHHO1/rB:s1;s1;s1;s1;/rC:-.0177,-.0541,.0634;.1484,.9671,-.3068;.7742,-.6837,-.3897;-.9762,-.4639,-.2844;.1616,-.174,1.4098; 28.0101 AuxInfo=1/0/N:1,5/CRV:2.1/rA:5nCHHHO1/rB:s1;s1;s1;s1;/rC:-.0171,-.0546,.0642;.1479,.9669,-.3072;.7744,-.6838,-.3907;-.9762,-.4633,-.2848;.1614,-.1737,1.4109; 28.0101 AuxInfo=1/0/N:1,5/CRV:2.1/rA:5nCHHHO1/rB:s1;s1;s1;s1;/rC:-.0166,-.055,.0648;.1475,.9664,-.3074;.7742,-.6836,-.3913;-.9758,-.4628,-.285;.1611,-.1735,1.4113; -115.043826112240 -115.043837856757 -115.043852974586 -115.043859148338 0 1 2 3 4 C H H H O -0.413712 0.102696 0.143887 0.102593 0.064536 0.074850 0.012993 0.071396 0.012966 0.827794 0 1 2 3 4 C H H H O 6.1321 0.8877 0.8509 0.8876 8.2417 6.0000 1.0000 1.0000 1.0000 8.0000 -0.1321 0.1123 0.1491 0.1124 -0.2417 3.9658 0.9445 0.9542 0.9445 1.9698 3.9606 0.9441 0.9414 0.9440 1.2265 0.0052 0.0005 0.0129 0.0005 0.7433 0.9495 0.9037 0.9495 1.1579 0 1 0 2 0 3 0 4 -0.0000000 1.0000000 0 1 2 3 4 C H H H O -0.132130 0.112324 0.149136 0.112367 -0.241697 -0.045172 0.021402 0.112035 0.021365 0.890370 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 -521.6657 -278.3024 -28.0724 -18.4416 -13.3117 -12.7393 -11.9930 -9.1117 -7.9486 1.2543 2.4066 2.8951 3.0922 5.2887 5.7888 8.3310 9.4412 11.1613 11.5208 11.8463 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 -521.0242 -278.3173 -26.6517 -17.9408 -12.5865 -12.0833 -11.4237 -7.3984 -3.8764 1.3094 2.5473 3.0610 3.1124 5.4081 5.8425 8.4679 9.6489 11.3272 11.6882 DOWN 0.00 0.00 0.00 0.00 0.00 0.00 691.04 957.28 1104.49 1354.01 1364.89 1512.64 2888.37 2960.82 3002.87 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 0.000000 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 -0.098735 -0.123764 0.003037 0.385123 -0.024039 0.395972 0.372171 0.469714 -0.000344 -0.117498 0.357577 -0.406801 0.033814 0.042306 -0.001576 -0.095373 0.078972 0.120870 0.222567 -0.110352 -0.281552 0.189663 -0.143912 0.787333 0.157676 -0.202847 -0.270445 0.035693 -0.030487 -0.105568 -0.113259 0.083569 -0.352275 -0.049341 -0.012965 -0.458538 0.169360 -0.125191 0.542026 -0.005792 0.041640 -0.459370 0.077831 -0.056657 0.288147 0.003526 0.004561 0.000051 0.177293 -0.183056 -0.537858 0.334257 0.427103 -0.009178 -0.210127 0.138407 0.535694 -0.021638 -0.027520 0.000677 0.036409 -0.029530 -0.058536 -0.335818 0.185639 0.392347 0.232430 -0.171414 0.550001 -0.255371 0.291132 0.394552 -0.004730 0.002931 -0.040285 0.047451 -0.036061 0.075099 -0.567195 -0.083076 -0.408165 0.002791 -0.003209 -0.021989 -0.059232 0.562362 -0.418697 0.003669 -0.002923 -0.002898 0.038618 -0.030955 -0.033198 -0.018790 -0.233451 0.066118 -0.667769 0.531013 0.387002 0.223854 0.075014 0.061396 0.000160 -0.000234 -0.007494 0.055629 -0.043443 0.019775 0.120526 0.622754 -0.216311 -0.217524 0.173213 0.138419 -0.579751 -0.268202 -0.202375 0.000875 -0.000637 0.002812 -0.057009 -0.072499 0.001142 0.083493 0.660852 -0.226029 -0.027792 -0.036020 0.000330 0.625613 0.241518 0.211930 -0.000127 -0.000156 0.000011 6 7 8 9 10 11 12 13 14 691.04 957.28 1104.49 1354.01 1364.89 1512.64 2888.37 2960.82 3002.87 0.007384 0.000048 0.000514 0.000748 0.001015 0.000234 0.000013 0.000843 0.000686 0.053052 0.067583 -0.001385 0.002169 -0.002084 0.006239 -0.015962 0.012353 -0.010326 0.016922 0.021486 -0.000498 -0.008766 0.007470 0.029701 -0.004354 0.003641 0.014209 0.001152 -0.000963 0.003344 0.015947 -0.012200 0.020982 -0.016180 -0.020594 0.000303 28.0101 AuxInfo=1/0/N:1,5/CRV:2.1/rA:5nCHHHO1/rB:s1;s1;s1;s1;/rC:-.0166,-.055,.0649;.1475,.9663,-.3074;.7741,-.6836,-.3914;-.9757,-.4628,-.285;.161,-.1734,1.4112; -115.04139840226486 34.47580905612141 -149.51721511638775 -224.57746531120370 75.06025019481595 -229.64361830461829 114.60221990235343 2.00383219889009 9.000002830920 8.000001259179 17.000004090099 -11.477726585339 -0.662833856216 -12.140560441556 0.753651 0.5 0.750000 0.003651 -0.002427710 0.753668 0.5 0.750000 0.003668 -0.002427223 0.753671 0.5 0.750000 0.003671 -0.002427119 0.753673 0.5 0.750000 0.003673 -0.002427106 0.753673 0.5 0.750000 0.003673 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 -521.6834 -278.3297 -28.0690 -18.4305 -13.2960 -12.7027 -12.0061 -9.1255 -7.9514 1.2427 2.4019 2.8838 3.0793 5.3087 5.7850 8.3438 9.4316 11.1463 11.5004 11.7980 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 -521.0419 -278.3452 -26.6453 -17.9333 -12.5484 -12.0652 -11.4372 -7.4024 -3.8956 1.2978 2.5434 3.0518 3.0997 5.4309 5.8384 8.4810 9.6382 11.3166 11.6627 DOWN -0.0000000 1.0000000 0 1 2 3 4 C H H H O -0.133350 0.112374 0.149381 0.112352 -0.240757 -0.046217 0.021656 0.112423 0.021637 0.890500 0 1 2 3 4 C H H H O -0.414825 0.103137 0.143999 0.103127 0.064562 0.074082 0.013174 0.071580 0.013161 0.828004 0 1 2 3 4 C H H H O 6.1334 0.8876 0.8506 0.8876 8.2408 6.0000 1.0000 1.0000 1.0000 8.0000 -0.1334 0.1124 0.1494 0.1124 -0.2408 3.9644 0.9445 0.9540 0.9445 1.9709 3.9592 0.9440 0.9411 0.9440 1.2275 0.0052 0.0005 0.0130 0.0005 0.7434 0.9490 0.9034 0.9490 1.1578 0 1 0 2 0 3 0 4 -0.002427121 -115.043853705020 -0.260127541 0.222736496 -0.037391045 0.158280787 -0.141624410 0.016656377 -2.941276778 2.127923925 -0.813352853 SCF 0.814382213 2.069995080 298.15 1.00 31.03 -115.04385371 0.03607802 0.00020650 0.00141627 0.00141627 -115.00473664 0.00303905 0.03607802 0.03911706 -115.00473664 0.00094421 -115.00379243 0.00065446 0.00025818 0.00879305 0.01721408 0.02691977 -115.00379243 -0.02691977 -115.03071220 0.01314150 Orca 6.1.1 RELEASE 1 2 3 11s6p2d1f 5s1p 11s6p2d1f 5s3p2d1f 3s1p 5s3p2d1f 0 1 2 3 4 C H H H O 1 2 2 2 3 28.0101 AuxInfo=1/0/N:1,5/CRV:2.1/rA:5nCHHHO1/rB:s1;s1;s1;s1;/rC:-.0166,-.055,.0649;.1475,.9663,-.3074;.7741,-.6836,-.3914;-.9757,-.4628,-.285;.161,-.1734,1.4112; 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 131 RIJ-COSX (HFX calculated with COS-X)) on IntName sp HFTyp UHF Charge 0 Mult 2 NEL 17 Dim 80 ENuc 34.4182980289 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 28.0101 AuxInfo=1/0/N:1,5/CRV:2.1/rA:5nCHHHO1/rB:s1;s1;s1;s1;/rC:-.0166,-.055,.0649;.1475,.9663,-.3074;.7741,-.6836,-.3914;-.9757,-.4628,-.285;.161,-.1734,1.4112; 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 C H O 1.8500 1.2000 1.5200 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 422 Cavity Volume 245.8535 Cavity Surface-area 201.3508 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.0s) Overall time for CPCM initialization 0.0s -115.04549895091012 34.41829802886718 -149.45760334418736 -224.56440772137182 75.10680437718445 -0.00994884668924 -229.62068104477945 114.57518209386933 2.00410487549263 9.000002834114 8.000001136598 17.000003970712 -11.474931702789 0.753838 0.5 0.750000 0.003838 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 -521.7333 -277.9700 -28.0688 -18.1345 -13.0861 -12.4487 -12.0719 -8.9761 -7.9761 1.7641 2.7164 3.4268 3.5868 5.6955 6.1195 8.4529 9.5015 11.1946 11.6846 12.0008 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 -521.1080 -277.9783 -26.6721 -17.6113 -12.2656 -11.6873 -11.5084 -7.4619 -3.9817 1.8237 2.8622 3.6011 3.6091 5.8317 6.1801 8.6152 9.6795 11.3148 11.9953 DOWN -0.0000000 1.0000000 0 1 2 3 4 C H H H O -0.148649 0.137753 0.196701 0.137653 -0.323458 -0.032321 0.023386 0.120377 0.023351 0.865208 0 1 2 3 4 C H H H O -0.400555 0.113487 0.164262 0.113436 0.009369 0.085842 0.014967 0.079704 0.014942 0.804546 0 1 2 3 4 C H H H O 6.1486 0.8622 0.8033 0.8623 8.3235 6.0000 1.0000 1.0000 1.0000 8.0000 -0.1486 0.1378 0.1967 0.1377 -0.3235 3.9088 0.9470 0.9424 0.9470 1.9110 3.9026 0.9465 0.9277 0.9465 1.2053 0.0062 0.0006 0.0147 0.0006 0.7057 0.9475 0.8798 0.9475 1.1278 0 1 0 2 0 3 0 4 -0.002427121 -115.047926072262 -0.260127541 0.216660708 -0.043466833 0.158280787 -0.141072825 0.017207961 -2.941276778 1.840167090 -1.101109689 SCF 1.102101641 2.801319746