Orca 6.1.1 RELEASE 1 2 3 4 5 6 17s12p7d1f 14s9p3d 11s6p2d 17s13p8d 5s1p 11s6p2d 6s5p4d1f 5s5p2d 5s3p2d 6s5p4d 3s1p 5s3p2d 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 Zn S N N S N N Br N N H H C C H C H C H C C C H H H C Br N N H H C C H C H C H C C C H H H C 1 2 3 3 2 3 3 4 3 3 5 5 6 6 5 6 5 6 5 6 6 6 5 5 5 6 4 3 3 5 5 6 6 5 6 5 6 5 6 6 6 5 5 5 6 593.5718000000002 AuxInfo=1/0/N:22,16,18,14,21,20,13,26,8,10,3,4,9,2;41,35,37,33,40,39,32,45,27,29,6,7,28,5;1/CRV:2*2.3,3.3,4.3,5.3,6.3,7.3,8.3,11-1,12-1,13.2,14-1;/rA:45nZnSNNSNNBrN2NHHC3C3HC3HC3HC3C3CHHHC3BrN2NHHC3C3HC3HC3HC3C3CHHHC3/rB:s1;s1;s1;s1;s1;s1;;s4;;s10;s10;s3s8;s13;s14;s14;s16;s16;s18;s3s18;s4s20;s21;s22;s22;s22;s2s9s10;;s7;;s29;s29;s6s27;s32;s33;s33;s35;s35;s37;s6s37;s7s39;s40;s41;s41;s41;s5s28s29;/rC:6.8833,2.9497,3.8648;6.7242,1.4552,5.8199;7.934,4.5979,2.671;8.9285,2.818,4.3966;7.0424,1.4552,1.9097;5.8326,4.5979,5.0585;4.8381,2.818,3.333;5.5822,5.6707,1.7019;9.3942,1.9427,5.3501;8.8669,.4698,6.9852;8.3109,-.0487,7.4034;9.7151,.3899,7.071;7.4638,5.4888,1.826;8.2366,6.333,1.0427;7.8369,6.9596,.4506;9.6008,6.2277,1.1566;10.1691,6.7861,.6387;10.1446,5.3007,2.0335;11.0864,5.2138,2.1187;9.2927,4.4994,2.7862;9.8132,3.5208,3.7712;11.2798,3.437,4.05;11.4261,3.3896,5.0178;11.7262,4.2324,3.6908;11.6482,2.6353,3.6239;8.4351,1.3149,6.008;8.1844,5.6707,6.0277;4.3724,1.9427,2.3795;4.8997,.4698,.7444;5.4557,-.0487,.3262;4.0515,.3899,.6586;6.3028,5.4888,5.9035;5.53,6.333,6.6868;5.9297,6.9596,7.279;4.1658,6.2277,6.5729;3.5975,6.7861,7.0908;3.622,5.3007,5.6961;2.6802,5.2138,5.6108;4.4739,4.4994,4.9434;3.9534,3.5208,3.9583;2.4868,3.437,3.6796;2.3405,3.3896,2.7118;2.0404,4.2324,4.0387;2.1184,2.6353,4.1057;5.3315,1.3149,1.7215;/R:/0/N:22,41,16,35,18,37,14,33,21,40,20,39,13,32,26,45,8,27,10,29,9,28,3,6,4,7,2,5,1/E:(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)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.2,22.2,29.6 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 1659 RIJ-COSX (HFX calculated with COS-X)) on IntName zn HFTyp RHF Charge 0 Mult 1 NEL 300 Dim 862 ENuc 5705.6502555638 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 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 1659 RIJ-COSX (HFX calculated with COS-X)) on IntName zn HFTyp RHF Charge 0 Mult 1 NEL 300 Dim 862 ENuc 5683.1999135518 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 0 1 WB97X-D4REV def2-tzvp(-f) SMD(dmso) opt freq pal nprocs 8 end 593.5718000000002 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61.7800 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) Cavity surface points 3614 Cavity Volume 3874.1269 Cavity Surface-area 1617.6056 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! 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