Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 O H H O H H O H H 1 2 2 1 2 2 1 2 2 47.9982 AuxInfo=1/0/N:1;4;7/rA:9nOHHOHHOHH/rB:s1;s1;;s4;s4;;s7;s7;/rC:-1.4857,.647,.084;-.6123,1.067,.1579;-1.872,.9946,-.7204;.1873,-1.5981,-.0937;.1425,-2.109,.7162;-.6042,-1.0321,-.083;1.3268,.9658,.1137;1.2259,-.0013,.0793;1.7664,1.2042,-.704; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 213 RIJ-ON(X) (HFX calculated with O(N)) on functions 213 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 30 Dim 57 ENuc 84.5044617828 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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 COSX micro iterations for RIJONX calc off CNVSOSCF 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 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 4.666e-02 Time for diagonalization 0.002 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.008 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 47.9982 AuxInfo=1/0/N:1;4;7/rA:9nOHHOHHOHH/rB:s1;s1;;s4;s4;;s7;s7;/rC:-1.4857,.647,.084;-.6123,1.067,.1579;-1.872,.9946,-.7204;.1873,-1.5981,-.0937;.1425,-2.109,.7162;-.6042,-1.0321,-.083;1.3268,.9658,.1137;1.2259,-.0013,.0793;1.7664,1.2042,-.704; -228.82134768 84.50446178 -313.32580947 -483.20750637 169.88169690 -456.32918560 227.50783791 2.00577347 15.000004753664 15.000004753664 30.000009507329 -15.033103658474 -1.333231498361 -16.366335156835 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 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 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 -530.1505 -530.0722 -530.0463 -30.4290 -29.9692 -29.9018 -16.4484 -15.8100 -15.7536 -12.4437 -12.3039 -11.6324 -10.2097 -9.8293 -9.7475 3.1214 4.4127 4.4504 7.2842 7.6877 7.7941 22.9582 24.0878 24.1975 25.5978 26.0540 26.7755 27.0612 28.0270 28.4141 28.9441 32.3499 32.4582 32.5616 33.8318 34.1003 47.3970 47.5896 48.3062 48.7176 48.7523 48.8130 49.3653 49.4255 49.6821 51.9092 51.9503 55.0316 65.8633 67.3584 67.5202 72.7155 73.4851 73.7410 688.3252 688.5121 693.7853 -0.0000000 0 1 2 3 4 5 6 7 8 O H H O H H O H H -0.853001 0.440370 0.416236 -0.856760 0.418361 0.438990 -0.856194 0.437640 0.414357 0 1 2 3 4 5 6 7 8 O H H O H H O H H 8.8530 0.5596 0.5838 8.8568 0.5816 0.5610 8.8562 0.5624 0.5856 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8530 0.4404 0.4162 -0.8568 0.4184 0.4390 -0.8562 0.4376 0.4144 1.6617 0.8231 0.8073 1.6591 0.8055 0.8258 1.6536 0.8271 0.8087 1.6617 0.8231 0.8073 1.6591 0.8055 0.8258 1.6536 0.8271 0.8087 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7125 0.8080 0.1186 0.1115 0.8072 0.7084 0.1198 0.7089 0.8100 0 1 0 2 0 5 1 6 3 4 3 5 3 7 6 7 6 8 -0.001968399 -228.803986933919 -0.00871 -0.01684 -0.02555 0.07828 -0.01185 0.06643 -0.63436 0.08081 -0.55355 0.55811 1.41859 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 O H H O H H O H H 1 2 2 1 2 2 1 2 2 47.9982 AuxInfo=1/0/N:1;4;7/rA:9nOHHOHHOHH/rB:s1;s1;;s4;s4;;s7;s7;/rC:-1.4866,.6484,.0864;-.61,1.0633,.156;-1.8717,.9932,-.7204;.1883,-1.5993,-.0928;.1394,-2.1086,.7175;-.601,-1.0298,-.0852;1.3302,.9659,.1162;1.2221,-.0002,.0761;1.7639,1.205,-.7037; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 213 RIJ-ON(X) (HFX calculated with O(N)) on functions 213 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 30 Dim 57 ENuc 84.4686588575 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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 COSX micro iterations for RIJONX calc off CNVSOSCF 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 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 4.657e-02 Time for diagonalization 0.002 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.008 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 47.9982 AuxInfo=1/0/N:1;4;7/rA:9nOHHOHHOHH/rB:s1;s1;;s4;s4;;s7;s7;/rC:-1.4866,.6484,.0864;-.61,1.0633,.156;-1.8717,.9932,-.7204;.1883,-1.5993,-.0928;.1394,-2.1086,.7175;-.601,-1.0298,-.0852;1.3302,.9659,.1162;1.2221,-.0002,.0761;1.7639,1.205,-.7037; -228.82132107 84.46865886 -313.28997993 -483.12489333 169.83491339 -456.32972027 227.50839919 2.00577087 15.000004701577 15.000004701577 30.000009403155 -15.033072744589 -1.333204346686 -16.366277091275 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 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 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 -530.1645 -530.0817 -530.0552 -30.4396 -29.9795 -29.9152 -16.4607 -15.8192 -15.7580 -12.4495 -12.3101 -11.6507 -10.2114 -9.8416 -9.7638 3.1108 4.4052 4.4494 7.2742 7.6833 7.7949 22.9479 24.0958 24.1875 25.6088 26.0601 26.7654 27.0614 28.0346 28.4096 28.9336 32.3213 32.4279 32.5793 33.8463 34.0969 47.3857 47.5693 48.2874 48.7047 48.7420 48.8015 49.3675 49.4246 49.6813 51.9055 51.9392 55.0601 65.9208 67.3262 67.5377 72.7533 73.4538 73.7115 688.3192 688.5127 693.8239 -0.0000000 0 1 2 3 4 5 6 7 8 O H H O H H O H H -0.852678 0.439863 0.416231 -0.856646 0.418803 0.438516 -0.855844 0.437425 0.414330 0 1 2 3 4 5 6 7 8 O H H O H H O H H 8.8527 0.5601 0.5838 8.8566 0.5812 0.5615 8.8558 0.5626 0.5857 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8527 0.4399 0.4162 -0.8566 0.4188 0.4385 -0.8558 0.4374 0.4143 1.6620 0.8237 0.8073 1.6594 0.8051 0.8263 1.6542 0.8273 0.8086 1.6620 0.8237 0.8073 1.6594 0.8051 0.8263 1.6542 0.8273 0.8086 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.7123 0.8080 0.1190 0.1122 0.8068 0.7085 0.1203 0.7087 0.8100 0 1 0 2 0 5 1 6 3 4 3 5 3 7 6 7 6 8 -0.001968836 -228.803975787078 -0.01768 -0.01534 -0.03301 0.07716 -0.01281 0.06434 -0.64869 0.08364 -0.56505 0.56966 1.44795 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 O H H O H H O H H 1 2 2 1 2 2 1 2 2 47.9982 AuxInfo=1/0/N:1;4;7/rA:9nOHHOHHOHH/rB:s1;s1;;s4;s4;;s7;s7;/rC:-1.4856,.6472,.0849;-.6113,1.0661,.1583;-1.8711,.9942,-.7207;.1883,-1.5979,-.0931;.1411,-2.1081,.7167;-.603,-1.0314,-.085;1.3275,.9657,.1147;1.2252,-.0012,.0786;1.7637,1.2035,-.7043; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 213 RIJ-ON(X) (HFX calculated with O(N)) on functions 213 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 30 Dim 57 ENuc 84.5099595655 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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 COSX micro iterations for RIJONX calc off CNVSOSCF 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 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 4.663e-02 Time for diagonalization 0.002 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.008 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 47.9982 AuxInfo=1/0/N:1;4;7/rA:9nOHHOHHOHH/rB:s1;s1;;s4;s4;;s7;s7;/rC:-1.4856,.6472,.0849;-.6113,1.0661,.1583;-1.8711,.9942,-.7207;.1883,-1.5979,-.0931;.1411,-2.1081,.7167;-.603,-1.0314,-.085;1.3275,.9657,.1147;1.2252,-.0012,.0786;1.7637,1.2035,-.7043; -228.82134810 84.50995957 -313.33130766 -483.21463588 169.88332822 -456.32962696 227.50827886 2.00577152 15.000004541546 15.000004541546 30.000009083091 -15.033166438204 -1.333244391353 -16.366410829558 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 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 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 -530.1520 -530.0744 -530.0474 -30.4324 -29.9708 -29.9084 -16.4501 -15.8127 -15.7538 -12.4455 -12.3088 -11.6380 -10.2110 -9.8317 -9.7512 3.1193 4.4104 4.4542 7.2823 7.6862 7.7939 22.9483 24.0910 24.1933 25.5980 26.0597 26.7740 27.0618 28.0293 28.4201 28.9441 32.3473 32.4544 32.5631 33.8394 34.0994 47.3953 47.5857 48.3007 48.7140 48.7484 48.8077 49.3667 49.4245 49.6802 51.9073 51.9413 55.0374 65.8715 67.3459 67.5366 72.7247 73.4803 73.7361 688.3241 688.5159 693.7966 0.0000000 0 1 2 3 4 5 6 7 8 O H H O H H O H H -0.852836 0.440230 0.416140 -0.856781 0.418552 0.438839 -0.856055 0.437590 0.414320 0 1 2 3 4 5 6 7 8 O H H O H H O H H 8.8528 0.5598 0.5839 8.8568 0.5814 0.5612 8.8561 0.5624 0.5857 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8528 0.4402 0.4161 -0.8568 0.4186 0.4388 -0.8561 0.4376 0.4143 1.6619 0.8233 0.8074 1.6592 0.8053 0.8259 1.6539 0.8271 0.8086 1.6619 0.8233 0.8074 1.6592 0.8053 0.8259 1.6539 0.8271 0.8086 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.7124 0.8080 0.1188 0.1118 0.8070 0.7084 0.1200 0.7088 0.8100 0 1 0 2 0 5 1 6 3 4 3 5 3 7 6 7 6 8 -0.001969168 -228.803979779443 -0.01305 -0.01597 -0.02902 0.07744 -0.01220 0.06524 -0.64034 0.08242 -0.55792 0.56247 1.42970 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 O H H O H H O H H 1 2 2 1 2 2 1 2 2 47.9982 AuxInfo=1/0/N:1;4;7/rA:9nOHHOHHOHH/rB:s1;s1;;s4;s4;;s7;s7;/rC:-1.4856,.6472,.0849;-.6113,1.0661,.1583;-1.8711,.9942,-.7207;.1883,-1.5979,-.0931;.1411,-2.1081,.7167;-.603,-1.0314,-.085;1.3275,.9657,.1147;1.2252,-.0012,.0786;1.7637,1.2035,-.7043; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 213 RIJ-ON(X) (HFX calculated with O(N)) on functions 213 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 30 Dim 57 ENuc 84.5099595655 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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 COSX micro iterations for RIJONX calc off CNVSOSCF 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 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 4.663e-02 Time for diagonalization 0.002 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.008 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 47.9982 AuxInfo=1/0/N:1;4;7/rA:9nOHHOHHOHH/rB:s1;s1;;s4;s4;;s7;s7;/rC:-1.4856,.6472,.0849;-.6113,1.0661,.1583;-1.8711,.9942,-.7207;.1883,-1.5979,-.0931;.1411,-2.1081,.7167;-.603,-1.0314,-.085;1.3275,.9657,.1147;1.2252,-.0012,.0786;1.7637,1.2035,-.7043; -228.82135326 84.50995957 -313.33131283 -483.21485345 169.88354062 -456.32994579 227.50859253 2.00577016 15.000004541334 15.000004541334 30.000009082668 -15.033175759581 -1.333244683568 -16.366420443148 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 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 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 -530.1518 -530.0749 -530.0496 -30.4324 -29.9708 -29.9088 -16.4501 -15.8126 -15.7541 -12.4454 -12.3091 -11.6383 -10.2110 -9.8317 -9.7517 3.1193 4.4104 4.4540 7.2824 7.6864 7.7941 22.9483 24.0910 24.1933 25.5980 26.0597 26.7737 27.0618 28.0292 28.4200 28.9439 32.3472 32.4545 32.5629 33.8393 34.0991 47.3953 47.5855 48.3007 48.7140 48.7483 48.8074 49.3668 49.4243 49.6801 51.9073 51.9411 55.0374 65.8715 67.3459 67.5364 72.7247 73.4804 73.7360 688.3238 688.5148 693.7959 -0.0000000 0 1 2 3 4 5 6 7 8 O H H O H H O H H -0.852834 0.440235 0.416137 -0.856787 0.418552 0.438845 -0.856086 0.437605 0.414332 0 1 2 3 4 5 6 7 8 O H H O H H O H H 8.8528 0.5598 0.5839 8.8568 0.5814 0.5612 8.8561 0.5624 0.5857 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8528 0.4402 0.4161 -0.8568 0.4186 0.4388 -0.8561 0.4376 0.4143 1.6619 0.8233 0.8074 1.6592 0.8053 0.8259 1.6538 0.8271 0.8086 1.6619 0.8233 0.8074 1.6592 0.8053 0.8259 1.6538 0.8271 0.8086 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7124 0.8080 0.1188 0.1118 0.8070 0.7084 0.1200 0.7088 0.8100 0 1 0 2 0 5 1 6 3 4 3 5 3 7 6 7 6 8 -0.001969168 -228.803984944206 -0.01305 -0.01600 -0.02905 0.07744 -0.01221 0.06523 -0.64034 0.08235 -0.55799 0.56254 1.42987