Orca 6.1.x STABLE 1 2 3 4 5 7s4p1d 8s5p1d 7s4p1d 4s1p 7s3p 3s2p1d 4s3p1d 3s2p1d 2s1p 3s2p 0 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 N O C C H C H H H H H H C C O Li O O C H H H C H H H C H H H C H H H C C C C H C H C H H C N 1 2 3 3 4 3 4 4 4 4 4 4 3 3 2 5 2 2 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 3 3 3 4 3 4 3 4 4 3 1 291.1231999999999 AuxInfo=1/0/N:6,4,38,40,36,37,45,13,3,42,35,14,46,1,15,2;19,23,17;27,31,18;16/E:(3,4)(5,6);2*(1,2);/CRV:3.3,4.3,5.3,6.3,7.2,8.2,10.3,11.3,12.3,13.1,15-1,16-1;;;/rA:46nNOCCHCHHHHHHC2C3OLi4O3O3CHHHCHHHCHHHCHHHC3C3C3C3HC3HC3HHC2N1/rB:s1;s1;s1;s3;s3;s4;s4;s4;s6;s6;s6;;s3s13;s13;s2s15;s16;s16;s17;s19;s19;s19;s17;s23;s23;s23;s18;s27;s27;s27;s18;s31;s31;s31;s14;s35;s35;s36;s36;s37;s37;s38s40;s40;s38;s42;s45;/rC:1.0367,1.8131,-1.185;1.7773,1.2875,-.1394;-.2846,2.0505,-.6346;1.0164,.8723,-2.2925;-.9882,2.1613,-1.4743;-.3112,3.3228,.2103;2.0486,.7145,-2.6428;.5917,-.1134,-2.0102;.4282,1.2877,-3.1267;-.0623,4.1986,-.4106;-1.3061,3.48,.6562;.4273,3.243,1.0219;.1762,.1598,.9314;-.719,.8291,.1965;.9469,-.4526,1.5917;2.5592,-.3214,.1617;2.4943,-1.9592,-.8441;4.2904,-.2502,.9633;1.3576,-2.7863,-1.0183;.9197,-2.6477,-2.0227;1.6274,-3.8495,-.8878;.6151,-2.5073,-.2589;3.5104,-2.1856,-1.8047;3.1267,-2.0219,-2.8275;4.3265,-1.4761,-1.6083;3.9001,-3.2162,-1.7271;5.11,-1.3392,1.3422;5.2713,-1.3469,2.4351;4.5974,-2.2655,1.048;6.0901,-1.2886,.8344;4.817,1.0206,1.3081;5.7912,1.1861,.8139;4.094,1.7728,.9629;4.948,1.1048,2.4019;-2.135,.4199,.2867;-3.1628,1.2026,-.2779;-2.5112,-.7762,.9416;-4.4958,.812,-.199;-2.9274,2.1404,-.7834;-3.837,-1.172,1.0281;-1.746,-1.4175,1.3891;-4.8453,-.3785,.4536;-4.099,-2.1024,1.538;-5.2738,1.4373,-.6442;-6.2251,-.7859,.535;-7.3345,-1.1143,.6008;/R:/0/N:6,4,19,23,27,31,38,40,36,37,45,13,3,42,35,14,16,46,1,15,2,17,18/E:(3,4,5,6)(7,8)(9,10)(22,23)/CRV:7.3,8.3,9.3,10.3,11.2,12.2,14.3,15.3,16.3,17.4,18.1,22.3,23.3 L 13 12 14 15 2 181.1350 0.008280 L 13 12 14 15 1 181.1598 0.022746 Method DFT(GTOs) Exchange WB97X-V Correlation WB97X-V PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.167000 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.833000 Range separation parameter mu (erf(mu*r12)/r12) 0.300000 RI-approximation to the Coulomb term is turned on functions 1380 RIJ-COSX (HFX calculated with COS-X)) on IntName TS9b_PsMin_alt3 HFTyp RHF Charge 0 Mult 1 NEL 168 Dim 448 ENuc 1873.3339107531 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 Method DFT(GTOs) Exchange WB97X-V Correlation WB97X-V PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.167000 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.833000 Range separation parameter mu (erf(mu*r12)/r12) 0.300000 RI-approximation to the Coulomb term is turned on functions 1380 RIJ-COSX (HFX calculated with COS-X)) on IntName TS9b_PsMin_alt3 HFTyp RHF Charge 0 Mult 1 NEL 168 Dim 448 ENuc 1872.3871544705 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 opt freq wb97x-d3bj def2-svp def2/J tightscf tightopt pal nprocs 10 end %maxcore 8000 %basis newgto O "ma-def2-svp" end end %scf guess moread moinp "TS9b_PsMin_alt4.gbw" end %geom inhess read inhessname "TS9b_PsMin_alt4.hess" constraints {A 13 12 14 C} end end %cpcm smd true smdsolvent "thf" end 291.1231999999999 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( 0.0s) Cavity surface points 3372 Cavity Volume 2581.9863 Cavity Surface-area 1344.8274 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.5s 0 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 94 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -524.3461 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6.0000 7.0000 -0.1577 -0.8313 0.1425 0.1448 0.0179 0.0929 0.0338 0.0096 0.0209 0.0182 0.0152 0.0271 0.3382 -0.2915 -0.3481 0.9278 -0.8911 -0.9199 0.2554 0.0521 0.0482 0.0604 0.2560 0.0486 0.0710 0.0505 0.2901 0.0468 0.0666 0.0477 0.2641 0.0460 0.0815 0.0469 0.1196 -0.0967 -0.0717 0.0552 0.0395 0.0533 0.0304 -0.1988 0.0335 0.0339 -0.0363 -0.0430 3.1327 1.3982 3.9681 3.9095 0.9901 3.9146 0.9846 1.0056 0.9899 1.0004 0.9948 1.0096 3.9499 3.8403 2.0296 0.2035 2.0779 2.1100 3.8370 0.9819 0.9822 0.9965 3.8425 0.9829 0.9897 0.9803 3.8380 0.9807 0.9881 0.9787 3.8419 0.9790 0.9961 0.9791 3.8162 3.8932 3.8524 3.8946 0.9919 3.8972 0.9975 3.8645 0.9913 0.9914 4.0595 3.1329 3.1327 1.3982 3.9681 3.9095 0.9901 3.9146 0.9846 1.0056 0.9899 1.0004 0.9948 1.0096 3.9499 3.8403 2.0296 0.2035 2.0779 2.1100 3.8370 0.9819 0.9822 0.9965 3.8425 0.9829 0.9897 0.9803 3.8380 0.9807 0.9881 0.9787 3.8419 0.9790 0.9961 0.9791 3.8162 3.8932 3.8524 3.8946 0.9919 3.8972 0.9975 3.8645 0.9913 0.9914 4.0595 3.1329 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 1.0173 1.0167 0.9931 0.2393 0.1755 0.9152 1.0771 0.9079 0.9727 0.9316 0.9633 0.9642 0.9628 0.9603 1.7497 1.8140 0.1142 1.0431 0.9616 0.9448 0.9650 0.9406 0.9630 0.9607 0.9451 0.9573 0.9528 0.9556 0.9584 0.9292 0.9554 0.9535 0.9496 0.9521 1.3535 1.3220 1.4149 0.9925 1.4447 0.9865 1.3623 0.9966 1.3373 0.9959 1.0571 3.0365 0 1 0 2 0 3 1 12 1 15 2 4 2 5 2 13 3 6 3 7 3 8 5 9 5 10 5 11 12 13 12 14 13 14 13 34 16 18 16 22 17 26 17 30 18 19 18 20 18 21 22 23 22 24 22 25 26 27 26 28 26 29 30 31 30 32 30 33 34 35 34 36 35 37 35 38 36 39 36 40 37 41 37 43 39 41 39 42 41 44 44 45 -0.097157263 -1041.130811012039 30.645856432 -26.262369897 4.383486535 -1.153791549 -0.719455397 -1.873246946 -8.393960463 7.517983859 -0.875976604 SCF 4.846786908 12.319553269 298.15 1.00 314.31 -1041.13081101 0.37602446 0.02393820 0.00141627 0.00141627 -1040.72801580 0.02677075 0.37602446 0.40279521 -1040.72801580 0.00094421 -1040.72707159 0.00000000 0.04407270 0.01670271 0.02049317 0.08126859 -1040.72707159 -0.08126859 -1040.80834018 0.32247083