Orca 6.1.0 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s1p 5s5p2d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s1p 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 S C N O C N O C H C H C C H C H C H H H C C H C H C H C H C H 1 2 3 4 2 3 4 2 5 2 5 2 2 5 2 5 2 5 5 5 2 2 5 2 5 2 5 2 5 2 5 260.22699999999986 AuxInfo=1/0/N:17,26,24,28,22,30,10,13,8,15,12,21,5,2,6,3,7,4,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.1/rA:31nSC3N2OC3N2O1C3HC3HC3C3HC3HCHHHC3C3HC3HC3HC3HC3H/rB:;s1;s2s3;s1;s1s2;s1;s5;s8;s8;s10;s10;s12;s13;s5s13;s15;s12;s17;s17;s17;s2;s21;s22;s22;s24;s24;s26;s26;s28;s21s28;s30;/rC:.7227,2.4423,-4.0227;1.4352,1.7532,-1.8989;-.4782,1.9968,-3.0761;.1154,1.7615,-1.8157;.699,1.4197,-5.439;1.958,2.0175,-3.0612;.8211,3.8029,-4.4886;.4824,.0565,-5.286;.3147,-.3633,-4.302;.4801,-.7521,-6.4026;.3136,-1.8171,-6.2862;.6856,-.224,-7.6771;.9014,1.1453,-7.8001;1.0668,1.5734,-8.7822;.9097,1.9721,-6.6928;1.0772,3.0357,-6.7961;.6519,-1.1068,-8.8765;1.1072,-.6246,-9.7408;1.1653,-2.0507,-8.6866;-.3815,-1.3527,-9.1381;2.1779,1.456,-.6885;1.5144,1.0964,.4839;.4339,1.0356,.5;2.2406,.8135,1.6242;1.7229,.5336,2.5337;3.6255,.8851,1.605;4.1912,.6618,2.5021;4.2872,1.2419,.4397;5.369,1.2994,.4238;3.5695,1.5282,-.7049;4.0789,1.8118,-1.6168; Method DFT(GTOs) Exchange OPTX Correlation LYP LDAOpt VWN-5 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.116100 ScalDFX 0.813300 ScalDFC 0.810000 ScalLDAC 1.000000 Perturbative correction 0.000000 RI-approximation to the Coulomb term is turned on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName 21_FREQ_O3LYP_DEF2-TZVP_DMSO HFTyp RHF Charge 0 Mult 1 NEL 142 Dim 667 ENuc 1492.8746495637 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) 2.000e-06 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 1.000e-12 Eh TCut 1.000e-14 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-09 Eh 1-El. energy change 1.000e-06 Eh TolG 2.000e-06 TolX 2.000e-06 TolErr 1.000e-08 16 6 7 8 6 7 8 6 1 6 1 6 6 1 6 1 6 1 1 1 6 6 1 6 1 6 1 6 1 6 1 260.22699999999986 AuxInfo=1/0/N:17,26,24,28,22,30,10,13,8,15,12,21,5,2,6,3,7,4,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.1/rA:31nSC3N2OC3N2O1C3HC3HC3C3HC3HCHHHC3C3HC3HC3HC3HC3H/rB:;s1;s2s3;s1;s1s2;s1;s5;s8;s8;s10;s10;s12;s13;s5s13;s15;s12;s17;s17;s17;s2;s21;s22;s22;s24;s24;s26;s26;s28;s21s28;s30;/rC:.7227,2.4423,-4.0227;1.4352,1.7532,-1.8989;-.4782,1.9968,-3.0761;.1154,1.7615,-1.8157;.699,1.4197,-5.439;1.958,2.0175,-3.0612;.8211,3.8029,-4.4886;.4824,.0565,-5.286;.3147,-.3633,-4.302;.4801,-.7521,-6.4026;.3136,-1.8171,-6.2862;.6856,-.224,-7.6771;.9014,1.1453,-7.8001;1.0668,1.5734,-8.7822;.9097,1.9721,-6.6928;1.0772,3.0357,-6.7961;.6519,-1.1068,-8.8765;1.1072,-.6246,-9.7408;1.1653,-2.0507,-8.6866;-.3815,-1.3527,-9.1381;2.1779,1.456,-.6885;1.5144,1.0964,.4839;.4339,1.0356,.5;2.2406,.8135,1.6242;1.7229,.5336,2.5337;3.6255,.8851,1.605;4.1912,.6618,2.5021;4.2872,1.2419,.4397;5.369,1.2994,.4238;3.5695,1.5282,-.7049;4.0789,1.8118,-1.6168; 0 1 O3LYP 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AuxInfo=1/0/N:17,26,24,28,22,30,10,13,8,15,12,21,5,2,6,3,7,4,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.1/rA:31nSC3N2OC3N2O1C3HC3HC3C3HC3HCHHHC3C3HC3HC3HC3HC3H/rB:;s1;s2s3;s1;s1s2;s1;s5;s8;s8;s10;s10;s12;s13;s5s13;s15;s12;s17;s17;s17;s2;s21;s22;s22;s24;s24;s26;s26;s28;s21s28;s30;/rC:.7227,2.4423,-4.0227;1.4352,1.7532,-1.8989;-.4782,1.9968,-3.0761;.1154,1.7615,-1.8157;.699,1.4197,-5.439;1.958,2.0175,-3.0612;.8211,3.8029,-4.4886;.4824,.0565,-5.286;.3147,-.3633,-4.302;.4801,-.7521,-6.4026;.3136,-1.8171,-6.2862;.6856,-.224,-7.6771;.9014,1.1453,-7.8001;1.0668,1.5734,-8.7822;.9097,1.9721,-6.6928;1.0772,3.0357,-6.7961;.6519,-1.1068,-8.8765;1.1072,-.6246,-9.7408;1.1653,-2.0507,-8.6866;-.3815,-1.3527,-9.1381;2.1779,1.456,-.6885;1.5144,1.0964,.4839;.4339,1.0356,.5;2.2406,.8135,1.6242;1.7229,.5336,2.5337;3.6255,.8851,1.605;4.1912,.6618,2.5021;4.2872,1.2419,.4397;5.369,1.2994,.4238;3.5695,1.5282,-.7049;4.0789,1.8118,-1.6168; Epsilon 47.3810 Refrac 1.4170 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 S C N O H 2.1600 2.0400 1.8600 1.8240 1.3200 Element-dependent radii Solvent: DIMETHYLSULFOXIDE Calculating surface done! ( 0.0s) Cavity surface points 2911 Cavity Volume 2054.7795 Cavity Surface-area 1072.6888 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -1197.24228359138010 1492.87464956372878 -2690.09512211924402 -4603.34512588108464 1913.25000376184062 -0.02180878182362 -2390.84552577022987 1193.60324217885000 2.00304878646768 70.999995132702 70.999995132702 141.999990265405 -114.448037635149 -5.873173649178 -120.321211284327 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 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 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