Orca 5.0.2 RELEASE 1 2 3 4 11s6p2d1f 5s2p1d 11s6p2d1f 11s6p2d1f 5s3p2d1f 3s2p1d 5s3p2d1f 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 27 28 29 30 31 32 33 34 35 36 37 38 N H C C H H O C C O N H H H C C O H O H N H H H C H H C C C C H C H C H H O H 1 2 3 3 2 2 4 3 3 4 1 2 2 2 3 3 4 2 4 2 1 2 2 2 3 2 2 3 3 3 3 2 3 2 3 2 2 4 2 278.1561999999999 AuxInfo=1/0/N:29,30,31,33,25,9,3,28,35,16,8,4,15,21,1,11,38,10,19,7,17/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,11.3,12.3,13.3,14.4,18.1,20.1,21.1/rA:39NHCC3HHO1C3CO1NHHHC3CO1HOHN4HHHCHHC3C3C3C3HC3HC3HHOH/rB:s1;s1;s3;s3;s3;s4;s1;s8;s8;s9;s9;s9;s11;s11;s15;s15;s16;s4;s19;s16;s21;s21;s21;s16;s25;s25;s25;s28;s28;s29;s29;s30;s30;s31s33;s31;s33;s35;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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 Density functional embedding theory OFF 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 1227 RIJ-COSX (HFX calculated with COS-X)) on IntName YGG-H_tt_086_OptFreq HFTyp RHF Charge 1 Mult 1 NEL 156 Dim 903 ENuc 1699.3649570369 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 2.000e-06 Converg. threshold II (energy diff.) 1.000e-09 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR 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 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 Smallest eigenvalue 7.773e-06 Time for diagonalization 0.189 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.097 sec Total time needed 0.290 sec 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 Density functional embedding theory OFF 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 1227 RIJ-COSX (HFX calculated with COS-X)) on IntName YGG-H_tt_086_OptFreq HFTyp RHF Charge 1 Mult 1 NEL 156 Dim 903 ENuc 1700.5010504248 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 2.000e-06 Converg. threshold II (energy diff.) 1.000e-09 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR 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 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 Smallest eigenvalue 7.096e-06 Time for diagonalization 0.188 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.088 sec Total time needed 0.280 sec 7 1 6 6 1 1 8 6 6 8 7 1 1 1 6 6 8 1 8 1 7 1 1 1 6 1 1 6 6 6 6 1 6 1 6 1 1 8 1 278.1561999999999 AuxInfo=1/0/N:29,30,31,33,25,9,3,28,35,16,8,4,15,21,1,11,38,10,19,7,17/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,11.3,12.3,13.3,14.4,18.1,20.1,21.1/rA:39NHCC3HHO1C3CO1NHHHC3CO1HOHN4HHHCHHC3C3C3C3HC3HC3HHOH/rB:s1;s1;s3;s3;s3;s4;s1;s8;s8;s9;s9;s9;s11;s11;s15;s15;s16;s4;s19;s16;s21;s21;s21;s16;s25;s25;s25;s28;s28;s29;s29;s30;s30;s31s33;s31;s33;s35;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1 1 wB97X-D3BJ Opt Freq def2-TZVPP def2/J RIJCOSX VeryTightSCF PAL8 defgrid3 VeryTightOpt maxcore 4096 geom MaxIter 300 # MaxStep 0.1 Calc_Hess true Recalc_Hess 10 chelpg grid 0.1 rmax 3.0 278.1561999999999 AuxInfo=1/0/N:29,30,31,33,25,9,3,28,35,16,8,4,15,21,1,11,38,10,19,7,17/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,11.3,12.3,13.3,14.4,18.1,20.1,21.1/rA:39NHCC3HHO1C3CO1NHHHC3CO1HOHN4HHHCHHC3C3C3C3HC3HC3HHOH/rB:s1;s1;s3;s3;s3;s4;s1;s8;s8;s9;s9;s9;s11;s11;s15;s15;s16;s4;s19;s16;s21;s21;s21;s16;s25;s25;s25;s28;s28;s29;s29;s30;s30;s31s33;s31;s33;s35;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 278.1561999999999 AuxInfo=1/0/N:29,30,31,33,25,9,3,28,35,16,8,4,15,21,1,11,38,10,19,7,17/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,11.3,12.3,13.3,14.4,18.1,20.1,21.1/rA:39NHCC3HHO1C3CO1NHHHC3CO1HOHN4HHHCHHC3C3C3C3HC3HC3HHOH/rB:s1;s1;s3;s3;s3;s4;s1;s8;s8;s9;s9;s9;s11;s11;s15;s15;s16;s4;s19;s16;s21;s21;s21;s16;s25;s25;s25;s28;s28;s29;s29;s30;s30;s31s33;s31;s33;s35;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 278.1561999999999 AuxInfo=1/0/N:29,30,31,33,25,9,3,28,35,16,8,4,15,21,1,11,38,10,19,7,17/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,11.3,12.3,13.3,14.4,18.1,20.1,21.1/rA:39NHCC3HHO1C3CO1NHHHC3CO1HOHN4HHHCHHC3C3C3C3HC3HC3HHOH/rB:s1;s1;s3;s3;s3;s4;s1;s8;s8;s9;s9;s9;s11;s11;s15;s15;s16;s4;s19;s16;s21;s21;s21;s16;s25;s25;s25;s28;s28;s29;s29;s30;s30;s31s33;s31;s33;s35;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 278.1561999999999 AuxInfo=1/0/N:29,30,31,33,25,9,3,28,35,16,8,4,15,21,1,11,38,10,19,7,17/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,11.3,12.3,13.3,14.4,18.1,20.1,21.1/rA:39NHCC3HHO1C3CO1NHHHC3CO1HOHN4HHHCHHC3C3C3C3HC3HC3HHOH/rB:s1;s1;s3;s3;s3;s4;s1;s8;s8;s9;s9;s9;s11;s11;s15;s15;s16;s4;s19;s16;s21;s21;s21;s16;s25;s25;s25;s28;s28;s29;s29;s30;s30;s31s33;s31;s33;s35;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 278.1561999999999 AuxInfo=1/0/N:29,30,31,33,25,9,3,28,35,16,8,4,15,21,1,11,38,10,19,7,17/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,11.3,12.3,13.3,14.4,18.1,20.1,21.1/rA:39NHCC3HHO1C3CO1NHHHC3CO1HOHN4HHHCHHC3C3C3C3HC3HC3HHOH/rB:s1;s1;s3;s3;s3;s4;s1;s8;s8;s9;s9;s9;s11;s11;s15;s15;s16;s4;s19;s16;s21;s21;s21;s16;s25;s25;s25;s28;s28;s29;s29;s30;s30;s31s33;s31;s33;s35;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 278.1561999999999 AuxInfo=1/0/N:29,30,31,33,25,9,3,28,35,16,8,4,15,21,1,11,38,10,19,7,17/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,11.3,12.3,13.3,14.4,18.1,20.1,21.1/rA:39NHCC3HHO1C3CO1NHHHC3CO1HOHN4HHHCHHC3C3C3C3HC3HC3HHOH/rB:s1;s1;s3;s3;s3;s4;s1;s8;s8;s9;s9;s9;s11;s11;s15;s15;s16;s4;s19;s16;s21;s21;s21;s16;s25;s25;s25;s28;s28;s29;s29;s30;s30;s31s33;s31;s33;s35;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 278.1561999999999 AuxInfo=1/0/N:29,30,31,33,25,9,3,28,35,16,8,4,15,21,1,11,38,10,19,7,17/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,11.3,12.3,13.3,14.4,18.1,20.1,21.1/rA:39NHCC3HHO1C3CO1NHHHC3CO1HOHN4HHHCHHC3C3C3C3HC3HC3HHOH/rB:s1;s1;s3;s3;s3;s4;s1;s8;s8;s9;s9;s9;s11;s11;s15;s15;s16;s4;s19;s16;s21;s21;s21;s16;s25;s25;s25;s28;s28;s29;s29;s30;s30;s31s33;s31;s33;s35;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 278.1561999999999 AuxInfo=1/0/N:29,30,31,33,25,9,3,28,35,16,8,4,15,21,1,11,38,10,19,7,17/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,11.3,12.3,13.3,14.4,18.1,20.1,21.1/rA:39NHCC3HHO1C3CO1NHHHC3CO1HOHN4HHHCHHC3C3C3C3HC3HC3HHOH/rB:s1;s1;s3;s3;s3;s4;s1;s8;s8;s9;s9;s9;s11;s11;s15;s15;s16;s4;s19;s16;s21;s21;s21;s16;s25;s25;s25;s28;s28;s29;s29;s30;s30;s31s33;s31;s33;s35;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 278.1561999999999 AuxInfo=1/0/N:29,30,31,33,25,9,3,28,35,16,8,4,15,21,1,11,38,10,19,7,17/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,11.3,12.3,13.3,14.4,18.1,20.1,21.1/rA:39NHCC3HHO1C3CO1NHHHC3CO1HOHN4HHHCHHC3C3C3C3HC3HC3HHOH/rB:s1;s1;s3;s3;s3;s4;s1;s8;s8;s9;s9;s9;s11;s11;s15;s15;s16;s4;s19;s16;s21;s21;s21;s16;s25;s25;s25;s28;s28;s29;s29;s30;s30;s31s33;s31;s33;s35;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 278.1561999999999 AuxInfo=1/0/N:29,30,31,33,25,9,3,28,35,16,8,4,15,21,1,11,38,10,19,7,17/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,11.3,12.3,13.3,14.4,18.1,20.1,21.1/rA:39NHCC3HHO1C3CO1NHHHC3CO1HOHN4HHHCHHC3C3C3C3HC3HC3HHOH/rB:s1;s1;s3;s3;s3;s4;s1;s8;s8;s9;s9;s9;s11;s11;s15;s15;s16;s4;s19;s16;s21;s21;s21;s16;s25;s25;s25;s28;s28;s29;s29;s30;s30;s31s33;s31;s33;s35;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 278.1561999999999 AuxInfo=1/0/N:29,30,31,33,25,9,3,28,35,16,8,4,15,21,1,11,38,10,19,7,17/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,11.3,12.3,13.3,14.4,18.1,20.1,21.1/rA:39NHCC3HHO1C3CO1NHHHC3CO1HOHN4HHHCHHC3C3C3C3HC3HC3HHOH/rB:s1;s1;s3;s3;s3;s4;s1;s8;s8;s9;s9;s9;s11;s11;s15;s15;s16;s4;s19;s16;s21;s21;s21;s16;s25;s25;s25;s28;s28;s29;s29;s30;s30;s31s33;s31;s33;s35;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 278.1561999999999 AuxInfo=1/0/N:29,30,31,33,25,9,3,28,35,16,8,4,15,21,1,11,38,10,19,7,17/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,11.3,12.3,13.3,14.4,18.1,20.1,21.1/rA:39NHCC3HHO1C3CO1NHHHC3CO1HOHN4HHHCHHC3C3C3C3HC3HC3HHOH/rB:s1;s1;s3;s3;s3;s4;s1;s8;s8;s9;s9;s9;s11;s11;s15;s15;s16;s4;s19;s16;s21;s21;s21;s16;s25;s25;s25;s28;s28;s29;s29;s30;s30;s31s33;s31;s33;s35;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 278.1561999999999 AuxInfo=1/0/N:29,30,31,33,25,9,3,28,35,16,8,4,15,21,1,11,38,10,19,7,17/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,11.3,12.3,13.3,14.4,18.1,20.1,21.1/rA:39NHCC3HHO1C3CO1NHHHC3CO1HOHN4HHHCHHC3C3C3C3HC3HC3HHOH/rB:s1;s1;s3;s3;s3;s4;s1;s8;s8;s9;s9;s9;s11;s11;s15;s15;s16;s4;s19;s16;s21;s21;s21;s16;s25;s25;s25;s28;s28;s29;s29;s30;s30;s31s33;s31;s33;s35;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -1047.220735763904 -1047.226382849464 -1047.226215915316 -1047.226694333212 -1047.226735087639 -1047.226749814914 -1047.226763673455 -1047.226767579315 -1047.226771616896 -1047.226773119708 -1047.226773811059 -1047.226775205135 -1047.226774724043 -1047.226774534346 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 N H C C H H O C C O N H H H C C O H O H N H H H C H H C C C C H C H C H H O H 0.320309 -0.008013 -0.036016 -0.415303 0.044644 0.042031 0.100118 -0.367286 -0.020627 0.076947 0.355074 0.038616 0.039698 -0.001719 -0.333367 -0.036948 0.127926 0.041469 0.360982 -0.058080 0.565592 0.040975 0.041473 -0.032559 -0.014482 0.041317 0.040446 -0.116337 -0.008944 -0.014323 -0.018259 0.027385 0.008201 0.025925 -0.184335 0.023346 0.033767 0.355122 -0.084768 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 N H C C H H O C C O N H H H C C O H O H N H H H C H H C C C C H C H C H H O H 7.1970 0.8094 6.0600 5.6886 0.8649 0.8734 8.3341 5.7063 6.1150 8.4046 7.1461 0.8629 0.8558 0.7781 5.7674 6.0122 8.3683 0.8432 8.2599 0.7482 7.1012 0.7732 0.7682 0.7634 6.1639 0.8815 0.8628 6.0434 6.1722 6.1666 6.1375 0.8766 6.1303 0.8840 5.7650 0.8953 0.8638 8.2777 0.7781 7.0000 1.0000 6.0000 6.0000 1.0000 1.0000 8.0000 6.0000 6.0000 8.0000 7.0000 1.0000 1.0000 1.0000 6.0000 6.0000 8.0000 1.0000 8.0000 1.0000 7.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 6.0000 6.0000 6.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 1.0000 8.0000 1.0000 -0.1970 0.1906 -0.0600 0.3114 0.1351 0.1266 -0.3341 0.2937 -0.1150 -0.4046 -0.1461 0.1371 0.1442 0.2219 0.2326 -0.0122 -0.3683 0.1568 -0.2599 0.2518 -0.1012 0.2268 0.2318 0.2366 -0.1639 0.1185 0.1372 -0.0434 -0.1722 -0.1666 -0.1375 0.1234 -0.1303 0.1160 0.2350 0.1047 0.1362 -0.2777 0.2219 3.1948 1.0353 3.8671 4.3042 1.0049 1.0070 2.1578 4.1761 3.8726 2.1047 3.2853 0.9989 0.9979 1.0212 4.2104 3.8747 2.1727 0.9968 2.2343 1.0059 3.5493 0.9809 0.9768 1.0683 3.8461 1.0056 0.9932 3.6653 4.0308 3.9958 3.9355 1.0054 4.0242 1.0058 4.0421 1.0065 1.0088 2.2261 1.0207 3.1948 1.0353 3.8671 4.3042 1.0049 1.0070 2.1578 4.1761 3.8726 2.1047 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33.7065 33.9044 33.9908 34.3108 34.5387 34.6936 34.8241 35.0517 35.2581 35.6555 35.8717 36.0323 36.1810 36.3328 36.5684 36.7698 36.8457 36.9901 37.1248 37.3184 37.6545 37.8749 37.9511 38.0087 38.2419 38.5230 38.6135 38.7541 38.8787 39.0230 39.1416 39.4212 39.5700 40.1044 40.2188 40.4020 40.5109 40.5508 40.8048 41.0023 41.2040 41.3963 41.5462 41.7791 41.9297 42.1488 42.2951 42.5343 42.6547 42.7611 42.9540 43.2442 43.3898 43.7599 44.0393 44.2403 44.3903 44.5606 44.8198 45.0059 45.3950 45.5082 45.8319 45.9275 46.0732 46.4293 46.5604 47.1165 47.3172 47.3515 47.5925 47.9181 48.2018 48.2916 48.7255 48.8940 49.1193 49.5750 49.7163 49.9034 50.0037 50.6226 50.6925 51.4753 51.5394 51.8943 52.0921 52.2048 52.2801 52.5650 52.6146 52.9201 53.2408 53.5019 53.7368 53.9912 54.2111 54.5363 54.6180 54.8183 55.3282 55.5109 55.8012 56.0344 56.3898 56.7949 56.9448 57.4101 57.8252 58.1814 58.3395 58.5728 59.0832 59.2851 59.6454 59.8043 59.9726 60.3241 60.7821 61.1543 61.6232 61.8916 62.0576 62.9081 63.2010 63.4267 63.7175 63.8246 64.1442 64.3264 65.0010 65.1751 65.3966 65.6271 65.9011 65.9597 66.3404 66.7451 67.0722 67.6157 67.9446 68.1961 68.2618 68.8929 69.1783 69.4831 69.9952 70.5306 70.7094 70.9540 71.5091 71.5938 71.8804 71.9264 72.1024 72.1700 72.4887 72.6784 72.9797 73.1403 73.3338 73.6182 73.9153 74.0299 74.2090 74.3467 74.5344 74.8610 75.2010 75.4309 75.5590 75.6522 76.2805 76.3747 76.6378 76.7457 77.2063 77.2613 77.5660 77.6753 77.8711 78.0514 78.2761 78.3919 78.6553 78.9197 78.9566 79.0090 79.3100 79.7134 79.7299 79.8569 79.9810 80.1237 80.2911 80.4105 80.6266 80.6497 80.8203 81.0197 81.1102 81.1863 81.6491 81.8498 81.9363 82.0138 82.2566 82.7387 82.8105 82.9255 83.0076 83.1915 83.4238 83.4818 83.6247 83.7756 84.0016 84.1050 84.2569 84.6229 84.7781 84.8415 84.9929 85.1132 85.3197 85.4042 85.5603 85.6599 85.8245 86.0622 86.3414 86.4482 86.6427 86.8435 87.0034 87.0919 87.3468 87.4796 87.6632 87.7737 87.9445 88.0851 88.4403 88.6793 88.7632 88.9108 88.9861 89.0826 89.4151 89.6633 89.7178 89.9240 90.1847 90.2647 90.4564 90.5803 90.8339 90.9631 91.0958 91.1874 91.3330 91.5893 91.6583 92.0704 92.2306 92.3794 92.5801 92.7999 93.0045 93.1045 93.3369 93.5921 93.7246 93.7858 94.0636 94.2912 94.3387 94.5459 94.5657 94.7701 94.8583 94.9314 95.2951 95.3225 95.4229 95.7255 95.9041 96.0112 96.2301 96.3037 96.6835 96.7082 96.8129 97.0353 97.3775 97.5683 97.6292 98.0638 98.1598 98.2727 98.5024 98.6516 98.7534 99.3336 99.5696 99.7206 99.7702 99.9702 100.0554 100.5339 100.8575 101.1522 101.2982 101.5034 101.7463 102.0395 102.2683 102.3628 102.6573 102.8156 103.0259 103.2545 103.3504 103.4988 103.5338 103.7988 104.1253 104.2729 104.3629 104.4678 104.6595 105.0092 105.1325 105.4070 105.6622 105.7961 105.8697 106.4425 106.5557 106.9234 107.1138 107.1343 107.4137 107.4948 107.8505 108.1960 108.2683 108.5769 108.9756 109.1235 109.2469 109.4413 109.8886 109.9900 110.1197 110.3633 110.6299 110.9830 111.2392 111.3251 111.5787 111.7228 112.0144 112.1282 112.3656 112.5712 112.8131 113.0274 113.1056 113.4168 113.6403 113.6937 114.0895 114.2067 114.4485 114.5277 114.8293 115.0350 115.3091 115.3700 115.5016 115.7547 115.8928 116.2145 116.4833 116.5923 116.6932 116.9539 117.2665 117.3003 117.4119 117.5827 117.9053 117.9929 118.2185 118.3872 118.6146 118.7238 118.8794 119.1279 119.5266 120.1525 120.5374 120.7032 120.8031 121.5616 121.9568 122.5441 122.8003 123.2600 123.3539 123.4220 123.7422 124.0221 124.0346 124.2361 124.8307 125.3046 125.4516 125.7234 126.0457 126.5409 126.7199 126.9740 127.3353 127.8564 128.0203 128.1774 128.4704 128.7695 128.9773 129.2724 129.4823 129.7490 130.2743 130.6267 130.8166 131.3290 131.5804 131.7833 131.9194 132.0631 132.4400 132.6035 132.8680 133.1801 133.4576 133.7128 134.0060 134.1045 134.2285 134.4889 135.1190 135.5876 135.8194 136.0799 136.4051 136.8384 137.1657 137.2679 137.5639 137.8821 138.0873 138.4579 138.9746 139.1817 139.5203 139.9890 140.7699 140.8472 141.2127 141.7455 141.9883 142.1398 142.2494 142.4283 142.6897 142.9187 143.0778 143.4953 143.6674 144.0522 144.4627 144.9728 145.5382 145.6746 145.8503 146.1132 146.4057 146.4738 146.9845 147.3413 147.7614 147.9515 148.1516 148.2943 148.5437 149.4863 149.8157 149.8498 150.2698 150.5299 150.6443 151.0191 151.3926 151.4916 152.1202 152.4579 153.1737 153.5637 153.8819 154.1931 154.2938 154.7510 154.8453 155.1609 155.5624 155.9233 156.3444 156.4625 156.6767 157.0222 157.6145 158.3541 159.0372 159.7132 160.3165 160.7232 161.3549 161.7737 162.4412 163.0966 163.3982 163.5756 164.1477 164.7690 165.0029 167.1284 168.3811 168.5013 168.6687 169.1018 169.4009 171.9410 172.7457 173.2522 173.4197 173.7777 174.7927 174.9335 175.1775 175.8732 175.9592 176.1379 176.4754 177.6662 178.6473 178.9116 179.4395 179.8775 180.4602 180.6781 182.7336 183.1041 183.3912 184.4703 185.2613 185.3461 186.1523 186.3919 186.4305 186.8484 187.1495 187.4436 188.8986 189.9024 193.2103 193.6621 194.3244 195.5743 196.5788 197.8722 198.3832 202.7761 204.4693 205.2489 205.2735 618.6482 625.8101 628.9176 631.8264 632.5058 632.9192 634.3888 635.8162 637.4774 637.6642 641.0420 641.4867 654.4634 893.6449 898.4004 900.1717 1193.3833 1195.2925 1195.5765 1197.0608 1200.0899 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 27 28 29 30 31 32 33 34 35 36 37 38 N H C C H H O C C O N H H H C C O H O H N H H H C H H C C C C H C H C H H O H -0.197884 0.183623 -0.058263 0.302485 0.133659 0.126328 -0.322715 0.289225 -0.111214 -0.396658 -0.148806 0.136288 0.141441 0.211531 0.225259 -0.009527 -0.376575 0.157535 -0.255456 0.242277 -0.061037 0.226638 0.232242 0.231089 -0.162791 0.125242 0.133650 -0.048110 -0.170717 -0.169363 -0.122833 0.121959 -0.129584 0.114301 0.225948 0.103744 0.136455 -0.273248 0.213862 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 N H C C H H O C C O N H H H C C O H O H N H H H C H H C C C C H C H C H H O H 0.334307 -0.019343 -0.031012 -0.433083 0.039720 0.037308 0.114809 -0.387034 -0.016123 0.086261 0.367773 0.034314 0.034779 -0.012063 -0.366266 -0.031863 0.113516 0.036835 0.380065 -0.077714 0.605134 0.041400 0.042782 -0.011613 -0.007978 0.039010 0.035126 -0.116243 -0.005142 -0.012181 -0.010401 0.024750 0.012194 0.022766 -0.185030 0.021091 0.030970 0.372084 -0.103904 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 N H C C H H O C C O N H H H C C O H O H N H H H C H H C C C C H C H C H H O H 7.1979 0.8164 6.0583 5.6975 0.8663 0.8737 8.3227 5.7108 6.1112 8.3967 7.1488 0.8637 0.8586 0.7885 5.7747 6.0095 8.3766 0.8425 8.2555 0.7577 7.0610 0.7734 0.7678 0.7689 6.1628 0.8748 0.8663 6.0481 6.1707 6.1694 6.1228 0.8780 6.1296 0.8857 5.7741 0.8963 0.8635 8.2732 0.7861 7.0000 1.0000 6.0000 6.0000 1.0000 1.0000 8.0000 6.0000 6.0000 8.0000 7.0000 1.0000 1.0000 1.0000 6.0000 6.0000 8.0000 1.0000 8.0000 1.0000 7.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 6.0000 6.0000 6.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 1.0000 8.0000 1.0000 -0.1979 0.1836 -0.0583 0.3025 0.1337 0.1263 -0.3227 0.2892 -0.1112 -0.3967 -0.1488 0.1363 0.1414 0.2115 0.2253 -0.0095 -0.3766 0.1575 -0.2555 0.2423 -0.0610 0.2266 0.2322 0.2311 -0.1628 0.1252 0.1337 -0.0481 -0.1707 -0.1694 -0.1228 0.1220 -0.1296 0.1143 0.2259 0.1037 0.1365 -0.2732 0.2139 3.1935 1.0386 3.8622 4.3251 1.0078 1.0086 2.1687 4.1907 3.8650 2.1121 3.2865 1.0014 1.0003 1.0245 4.2454 3.8607 2.1577 0.9995 2.2351 1.0146 3.5902 0.9808 0.9769 1.0570 3.8292 1.0071 0.9958 3.6669 4.0438 3.9993 3.9394 1.0078 4.0363 1.0076 4.0650 1.0078 1.0107 2.2301 1.0281 3.1935 1.0386 3.8622 4.3251 1.0078 1.0086 2.1687 4.1907 3.8650 2.1121 3.2865 1.0014 1.0003 1.0245 4.2454 3.8607 2.1577 0.9995 2.2351 1.0146 3.5902 0.9808 0.9769 1.0570 3.8292 1.0071 0.9958 3.6669 4.0438 3.9993 3.9394 1.0078 4.0363 1.0076 4.0650 1.0078 1.0107 2.2301 1.0281 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 0.9394 0.9065 1.3254 0.9569 0.9748 0.9737 2.0407 1.2681 0.9233 1.9083 0.9125 0.9814 0.9817 0.9022 1.4096 0.9436 1.8391 1.0124 0.8971 0.9157 0.2059 0.9504 0.9425 0.9409 0.8154 0.9928 0.9966 0.9046 1.3662 1.3406 1.4801 0.9621 1.5301 0.9744 1.3705 0.9541 1.3990 0.9517 1.1670 0.9923 0 1 0 2 0 7 2 3 2 4 2 5 3 6 3 18 7 8 7 9 8 10 8 11 8 12 10 13 10 14 14 15 14 16 15 17 15 20 15 24 16 23 18 19 20 21 20 22 20 23 24 25 24 26 24 27 27 28 27 29 28 30 28 31 29 32 29 33 30 34 30 35 32 34 32 36 34 37 37 38 -0.080790866 -1047.226774493956 12.90582 -8.60179 4.30403 -4.86105 4.40392 -0.45712 0.70419 -1.13460 -0.43041 4.34958 11.05577 298.15 1.00 296.30 -1047.22677449 0.32256720 0.01797677 0.00141627 0.00141627 -1046.88339798 0.02080931 0.32256720 0.34337651 -1046.88339798 0.00094421 -1046.88245378