Orca 4.2.1 RELEASE 1 2 3 11s6p2d1f 5s2p1d 11s6p2d1f 5s3p2d1f 3s2p1d 5s3p2d1f 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 C C C C C C H H H H C H H O C C H H H C H H H C H H H 1 1 1 1 1 1 2 2 2 2 1 2 2 3 1 1 2 2 2 1 2 2 2 1 2 2 2 148.1171 AuxInfo=1/0/N:11,3,5,2,6,4,1,14;16,20,24,15/E:(2,3)(4,5);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3;1.3,4.3/rA:27C3C3C3C3C3C3HHHHC3HHOC3C3HHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s2;s3;s5;s6;s4;s11;s11;s1;;s15;s16;s16;s14;s15;s20;s20;s20;s15;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 IntName /mnt/Scratch/users/cieritano/ORCA/Benzylium_OH_t_butylene HFTyp RHF Charge 1 Mult 1 NEL 88 Dim 582 ENuc 649.7175580835 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off CNVSOSCF on SOSCFMaxIt 150 SOSCFStart 0.003300 CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package LIBINT 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 Smallest eigenvalue 8.741e-06 Time for diagonalization 0.184 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.123 sec Total time needed 0.309 sec Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 IntName /mnt/Scratch/users/cieritano/ORCA/Benzylium_OH_t_butylene HFTyp RHF Charge 1 Mult 1 NEL 88 Dim 582 ENuc 650.4115912084 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off CNVSOSCF on SOSCFMaxIt 150 SOSCFStart 0.003300 CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package LIBINT 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 Smallest eigenvalue 9.206e-06 Time for diagonalization 0.138 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.059 sec Total time needed 0.198 sec 1 1 WB97X-D3 OPT FREQ def2-TZVPP grid5 nofinalgrid gridx6 pal8 maxcore 4096 148.1171 AuxInfo=1/0/N:11,3,5,2,6,4,1,14;16,20,24,15/E:(2,3)(4,5);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3;1.3,4.3/rA:27C3C3C3C3C3C3HHHHC3HHOC3C3HHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s2;s3;s5;s6;s4;s11;s11;s1;;s15;s16;s16;s14;s15;s20;s20;s20;s15;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 148.1171 AuxInfo=1/0/N:11,3,5,2,6,4,1,14;16,20,24,15/E:(2,3)(4,5);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3;1.3,4.3/rA:27C3C3C3C3C3C3HHHHC3HHOC3C3HHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s2;s3;s5;s6;s4;s11;s11;s1;;s15;s16;s16;s14;s15;s20;s20;s20;s15;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 148.1171 AuxInfo=1/0/N:11,3,5,2,6,4,1,14;16,20,24,15/E:(2,3)(4,5);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3;1.3,4.3/rA:27C3C3C3C3C3C3HHHHC3HHOC3C3HHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s2;s3;s5;s6;s4;s11;s11;s1;;s15;s16;s16;s14;s15;s20;s20;s20;s15;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 148.1171 AuxInfo=1/0/N:11,3,5,2,6,4,1,14;16,20,24,15/E:(2,3)(4,5);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3;1.3,4.3/rA:27C3C3C3C3C3C3HHHHC3HHOC3C3HHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s2;s3;s5;s6;s4;s11;s11;s1;;s15;s16;s16;s14;s15;s20;s20;s20;s15;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 148.1171 AuxInfo=1/0/N:11,3,5,2,6,4,1,14;16,20,24,15/E:(2,3)(4,5);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3;1.3,4.3/rA:27C3C3C3C3C3C3HHHHC3HHOC3C3HHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s2;s3;s5;s6;s4;s11;s11;s1;;s15;s16;s16;s14;s15;s20;s20;s20;s15;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 148.1171 AuxInfo=1/0/N:11,3,5,2,6,4,1,14;16,20,24,15/E:(2,3)(4,5);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3;1.3,4.3/rA:27C3C3C3C3C3C3HHHHC3HHOC3C3HHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s2;s3;s5;s6;s4;s11;s11;s1;;s15;s16;s16;s14;s15;s20;s20;s20;s15;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 148.1171 AuxInfo=1/0/N:11,3,5,2,6,4,1,14;16,20,24,15/E:(2,3)(4,5);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3;1.3,4.3/rA:27C3C3C3C3C3C3HHHHC3HHOC3C3HHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s2;s3;s5;s6;s4;s11;s11;s1;;s15;s16;s16;s14;s15;s20;s20;s20;s15;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 148.1171 AuxInfo=1/0/N:11,3,5,2,6,4,1,14;16,20,24,15/E:(2,3)(4,5);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3;1.3,4.3/rA:27C3C3C3C3C3C3HHHHC3HHOC3C3HHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s2;s3;s5;s6;s4;s11;s11;s1;;s15;s16;s16;s14;s15;s20;s20;s20;s15;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 148.1171 AuxInfo=1/0/N:11,3,5,2,6,4,1,14;16,20,24,15/E:(2,3)(4,5);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3;1.3,4.3/rA:27C3C3C3C3C3C3HHHHC3HHOC3C3HHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s2;s3;s5;s6;s4;s11;s11;s1;;s15;s16;s16;s14;s15;s20;s20;s20;s15;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 148.1171 AuxInfo=1/0/N:11,3,5,2,6,4,1,14;16,20,24,15/E:(2,3)(4,5);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3;1.3,4.3/rA:27C3C3C3C3C3C3HHHHC3HHOC3C3HHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s2;s3;s5;s6;s4;s11;s11;s1;;s15;s16;s16;s14;s15;s20;s20;s20;s15;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 148.1171 AuxInfo=1/0/N:11,3,5,2,6,4,1,14;16,20,24,15/E:(2,3)(4,5);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3;1.3,4.3/rA:27C3C3C3C3C3C3HHHHC3HHOC3C3HHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s2;s3;s5;s6;s4;s11;s11;s1;;s15;s16;s16;s14;s15;s20;s20;s20;s15;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 148.1171 AuxInfo=1/0/N:11,3,5,2,6,4,1,14;16,20,24,15/E:(2,3)(4,5);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3;1.3,4.3/rA:27C3C3C3C3C3C3HHHHC3HHOC3C3HHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s2;s3;s5;s6;s4;s11;s11;s1;;s15;s16;s16;s14;s15;s20;s20;s20;s15;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 148.1171 AuxInfo=1/0/N:11,3,5,2,6,4,1,14;16,20,24,15/E:(2,3)(4,5);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3;1.3,4.3/rA:27C3C3C3C3C3C3HHHHC3HHOC3C3HHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s2;s3;s5;s6;s4;s11;s11;s1;;s15;s16;s16;s14;s15;s20;s20;s20;s15;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 148.1171 AuxInfo=1/0/N:11,3,5,2,6,4,1,14;16,20,24,15/E:(2,3)(4,5);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3;1.3,4.3/rA:27C3C3C3C3C3C3HHHHC3HHOC3C3HHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s2;s3;s5;s6;s4;s11;s11;s1;;s15;s16;s16;s14;s15;s20;s20;s20;s15;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 148.1171 AuxInfo=1/0/N:11,3,5,2,6,4,1,14;16,20,24,15/E:(2,3)(4,5);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3;1.3,4.3/rA:27C3C3C3C3C3C3HHHHC3HHOC3C3HHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s2;s3;s5;s6;s4;s11;s11;s1;;s15;s16;s16;s14;s15;s20;s20;s20;s15;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 148.1171 AuxInfo=1/0/N:11,3,5,2,6,4,1,14;16,20,24,15/E:(2,3)(4,5);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3;1.3,4.3/rA:27C3C3C3C3C3C3HHHHC3HHOC3C3HHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s2;s3;s5;s6;s4;s11;s11;s1;;s15;s16;s16;s14;s15;s20;s20;s20;s15;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 148.1171 AuxInfo=1/0/N:11,3,5,2,6,4,1,14;16,20,24,15/E:(2,3)(4,5);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3;1.3,4.3/rA:27C3C3C3C3C3C3HHHHC3HHOC3C3HHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s2;s3;s5;s6;s4;s11;s11;s1;;s15;s16;s16;s14;s15;s20;s20;s20;s15;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 148.1171 AuxInfo=1/0/N:11,3,5,2,6,4,1,14;16,20,24,15/E:(2,3)(4,5);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3;1.3,4.3/rA:27C3C3C3C3C3C3HHHHC3HHOC3C3HHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s2;s3;s5;s6;s4;s11;s11;s1;;s15;s16;s16;s14;s15;s20;s20;s20;s15;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 148.1171 AuxInfo=1/0/N:11,3,5,2,6,4,1,14;16,20,24,15/E:(2,3)(4,5);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3;1.3,4.3/rA:27C3C3C3C3C3C3HHHHC3HHOC3C3HHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s2;s3;s5;s6;s4;s11;s11;s1;;s15;s16;s16;s14;s15;s20;s20;s20;s15;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 148.1171 AuxInfo=1/0/N:11,3,5,2,6,4,1,14;16,20,24,15/E:(2,3)(4,5);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3;1.3,4.3/rA:27C3C3C3C3C3C3HHHHC3HHOC3C3HHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s2;s3;s5;s6;s4;s11;s11;s1;;s15;s16;s16;s14;s15;s20;s20;s20;s15;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 148.1171 AuxInfo=1/0/N:11,3,5,2,6,4,1,14;16,20,24,15/E:(2,3)(4,5);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3;1.3,4.3/rA:27C3C3C3C3C3C3HHHHC3HHOC3C3HHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s2;s3;s5;s6;s4;s11;s11;s1;;s15;s16;s16;s14;s15;s20;s20;s20;s15;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 148.1171 AuxInfo=1/0/N:11,3,5,2,6,4,1,14;16,20,24,15/E:(2,3)(4,5);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3;1.3,4.3/rA:27C3C3C3C3C3C3HHHHC3HHOC3C3HHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s2;s3;s5;s6;s4;s11;s11;s1;;s15;s16;s16;s14;s15;s20;s20;s20;s15;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 148.1171 AuxInfo=1/0/N:11,3,5,2,6,4,1,14;16,20,24,15/E:(2,3)(4,5);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3;1.3,4.3/rA:27C3C3C3C3C3C3HHHHC3HHOC3C3HHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s2;s3;s5;s6;s4;s11;s11;s1;;s15;s16;s16;s14;s15;s20;s20;s20;s15;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 148.1171 AuxInfo=1/0/N:11,3,5,2,6,4,1,14;16,20,24,15/E:(2,3)(4,5);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3;1.3,4.3/rA:27C3C3C3C3C3C3HHHHC3HHOC3C3HHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s2;s3;s5;s6;s4;s11;s11;s1;;s15;s16;s16;s14;s15;s20;s20;s20;s15;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 148.1171 AuxInfo=1/0/N:11,3,5,2,6,4,1,14;16,20,24,15/E:(2,3)(4,5);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3;1.3,4.3/rA:27C3C3C3C3C3C3HHHHC3HHOC3C3HHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s2;s3;s5;s6;s4;s11;s11;s1;;s15;s16;s16;s14;s15;s20;s20;s20;s15;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 148.1171 AuxInfo=1/0/N:11,3,5,2,6,4,1,14;16,20,24,15/E:(2,3)(4,5);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3;1.3,4.3/rA:27C3C3C3C3C3C3HHHHC3HHOC3C3HHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s2;s3;s5;s6;s4;s11;s11;s1;;s15;s16;s16;s14;s15;s20;s20;s20;s15;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 148.1171 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AuxInfo=1/0/N:11,3,5,2,6,4,1,14;16,20,24,15/E:(2,3)(4,5);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3;1.3,4.3/rA:27C3C3C3C3C3C3HHHHC3HHOC3C3HHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s2;s3;s5;s6;s4;s11;s11;s1;;s15;s16;s16;s14;s15;s20;s20;s20;s15;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 148.1171 AuxInfo=1/0/N:11,3,5,2,6,4,1,14;16,20,24,15/E:(2,3)(4,5);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3;1.3,4.3/rA:27C3C3C3C3C3C3HHHHC3HHOC3C3HHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s2;s3;s5;s6;s4;s11;s11;s1;;s15;s16;s16;s14;s15;s20;s20;s20;s15;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 148.1171 AuxInfo=1/0/N:11,3,5,2,6,4,1,14;16,20,24,15/E:(2,3)(4,5);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3;1.3,4.3/rA:27C3C3C3C3C3C3HHHHC3HHOC3C3HHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s2;s3;s5;s6;s4;s11;s11;s1;;s15;s16;s16;s14;s15;s20;s20;s20;s15;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 148.1171 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88.3595 88.5409 88.9313 89.0814 89.4343 89.4483 89.5040 89.5777 90.0704 90.4365 90.6380 91.0511 91.2767 91.5541 91.7119 92.0174 92.3375 92.7433 92.8344 92.9691 93.2990 93.4252 93.4629 93.7435 93.8713 94.3027 94.8974 95.0107 95.3857 95.5261 95.7261 96.2119 96.4933 96.8792 97.0859 97.2867 97.8810 98.1200 98.3921 98.5078 98.6484 98.8715 98.9479 99.4687 99.9028 100.2989 100.4785 100.8223 101.2537 101.6029 101.8228 101.8811 102.4107 102.7487 102.8273 102.9557 103.1603 103.5347 103.7907 103.9400 104.3810 104.6401 105.4855 105.5178 105.8266 106.0902 106.2089 106.4433 106.5620 106.9218 107.1040 107.4175 107.6085 107.8868 107.9199 108.2546 108.7359 109.0447 109.1921 109.7019 109.9599 110.2478 110.3973 110.7028 110.8570 111.1843 111.3978 111.7743 111.9444 112.0842 112.3375 112.7713 113.0789 113.1637 113.4277 113.5659 113.7387 113.9220 114.1301 114.2723 114.4783 115.7605 115.7934 116.0055 116.2001 116.3682 117.1877 117.7204 118.0123 118.2879 118.5446 118.8737 119.8650 120.2781 120.5068 120.7547 120.8545 121.2356 121.9590 122.9519 123.0972 123.6754 124.6918 125.1580 125.2818 125.4324 125.5643 125.6956 125.7594 126.0232 126.3934 126.6532 127.3566 127.4689 128.0911 128.3281 128.8734 128.9628 129.7482 130.6748 131.0732 131.6695 132.1516 132.9593 133.3619 133.6369 134.1029 134.4774 135.4290 135.7839 136.0093 136.9913 137.7783 137.9768 138.5821 138.9631 139.4466 139.7426 140.6697 141.3846 141.9245 142.3497 142.4309 142.6026 143.2257 143.3862 143.9350 144.1640 145.0026 145.6896 145.8094 145.8674 146.2192 146.3922 146.7891 147.9719 148.2837 148.6250 149.6237 150.1001 150.3550 150.8609 151.4489 152.1386 152.6623 153.3668 153.8333 154.2436 154.9085 155.6466 155.8034 156.0576 160.0226 161.6848 165.8906 166.4458 167.9004 170.4442 174.2528 177.4499 179.1576 183.5384 184.4948 188.3929 193.9704 203.6531 203.9490 616.4503 623.8222 626.5718 627.5085 629.3638 633.3143 638.1486 640.2042 640.7125 648.2025 654.0565 1200.7645 1.0000000 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 C C C C C C H H H H C H H O C C H H H C H H H C H H H 0.371167 -0.129665 -0.012665 -0.073151 -0.045955 -0.143558 0.160741 0.151059 0.150047 0.124748 0.062995 0.132429 0.131214 -0.205738 -0.074316 -0.304570 0.133687 0.123672 0.210185 -0.153572 0.111777 0.083733 0.091585 -0.190359 0.120088 0.084505 0.089916 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 C C C C C C H H H H C H H O C C H H H C H H H C H H H -0.123267 0.032078 0.097382 -0.106183 0.099804 0.016220 0.045445 0.049108 0.048908 0.035077 0.237509 0.035827 0.035138 0.471077 -0.109792 0.008845 0.009995 0.003090 -0.093337 0.025952 0.034659 0.024401 0.025979 0.018318 0.036447 0.018752 0.022569 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 C C C C C C H H H H C H H O C C H H H C H H H C H H H 5.6288 6.1297 6.0127 6.0732 6.0460 6.1436 0.8393 0.8489 0.8500 0.8753 5.9370 0.8676 0.8688 8.2057 6.0743 6.3046 0.8663 0.8763 0.7898 6.1536 0.8882 0.9163 0.9084 6.1904 0.8799 0.9155 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