Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:1.7795,1.2862,.5317;1.6831,2.2368,.5996;1.544,1.0548,-.3992;-1.4637,-.9225,-.7863;-1.742,-1.1946,.8331;-1.0112,-.7977,1.3685;.9998,.6373,-1.9342;.1768,.0924,-1.8757;-2.5471,-.7855,1.1534;.7989,1.3437,-2.5489;-1.2369,-.7842,-1.7391;-1.1364,-1.6644,-2.1051;.2096,-.0404,2.2129;.7939,.4744,1.6037;.7893,-.654,2.6664; 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 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 207.4301485031 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 3.088e-02 Time for diagonalization 0.003 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.011 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 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:1.7795,1.2862,.5317;1.6831,2.2368,.5996;1.544,1.0548,-.3992;-1.4637,-.9225,-.7863;-1.742,-1.1946,.8331;-1.0112,-.7977,1.3685;.9998,.6373,-1.9342;.1768,.0924,-1.8757;-2.5471,-.7855,1.1534;.7989,1.3437,-2.5489;-1.2369,-.7842,-1.7391;-1.1364,-1.6644,-2.1051;.2096,-.0404,2.2129;.7939,.4744,1.6037;.7893,-.654,2.6664; -381.39486669 207.43014850 -588.82501519 -938.84206055 350.01704535 -760.56938096 379.17451428 2.00585575 25.000003068671 25.000003068671 50.000006137342 -25.066403762226 -2.231641160400 -27.298044922625 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 82 83 84 85 86 87 88 89 90 91 92 93 94 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 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 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 -529.9203 -529.8796 -529.8772 -529.8753 -529.8584 -30.3491 -30.0402 -30.0151 -29.4959 -29.4701 -16.0538 -15.9321 -15.8799 -15.8469 -15.8192 -13.0430 -12.9487 -11.7497 -11.6869 -10.9404 -9.8741 -9.7834 -9.7442 -9.7215 -9.6381 3.2199 4.0498 4.1441 4.9388 4.9590 7.5489 8.8780 8.9622 10.3722 10.4125 22.7391 23.0781 23.5481 23.6495 24.1891 25.0894 25.5175 26.1288 26.2303 27.0113 27.2613 27.7806 27.8491 28.9260 29.1797 31.6539 32.0099 32.6480 33.1520 33.2554 33.4423 33.8367 34.1359 36.4690 36.6016 47.6622 47.8190 48.3972 48.5069 48.6647 48.7979 48.8689 48.9063 48.9748 49.0078 49.1754 49.1991 49.7458 49.7970 49.8781 52.5565 52.6646 53.6014 54.3698 54.4972 68.6012 69.4145 69.5393 69.6171 70.1195 74.8592 75.9344 76.1074 77.1578 77.2798 688.6481 688.7178 695.2151 695.4903 696.1735 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H -0.875867 0.414879 0.464900 0.461934 -0.880365 0.462316 -0.880460 0.461037 0.418416 0.414791 -0.880456 0.418825 -0.881413 0.461767 0.419696 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.8759 0.5851 0.5351 0.5381 8.8804 0.5377 8.8805 0.5390 0.5816 0.5852 8.8805 0.5812 8.8814 0.5382 0.5803 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 -0.8759 0.4149 0.4649 0.4619 -0.8804 0.4623 -0.8805 0.4610 0.4184 0.4148 -0.8805 0.4188 -0.8814 0.4618 0.4197 1.6536 0.8078 0.8092 0.8129 1.6498 0.8123 1.6439 0.8135 0.8048 0.8079 1.6501 0.8043 1.6487 0.8130 0.8038 1.6536 0.8078 0.8092 0.8129 1.6498 0.8123 1.6439 0.8135 0.8048 0.8079 1.6501 0.8043 1.6487 0.8130 0.8038 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 0.8068 0.6449 0.1709 0.1632 0.1716 0.6413 0.6412 0.8050 0.1707 0.6414 0.8076 0.1718 0.8048 0.6419 0.8042 0 1 0 2 0 13 2 6 3 4 3 10 4 5 4 8 5 12 6 7 6 9 7 10 10 11 12 13 12 14 -0.003975187 -381.362752412679 -0.32671 0.04797 -0.27874 0.47421 -0.06505 0.40917 -0.11012 0.03277 -0.07735 0.50109 1.27368 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:1.7795,1.2861,.5317;1.6831,2.2368,.5996;1.5439,1.0548,-.3992;-1.4637,-.9225,-.7863;-1.742,-1.1947,.8331;-1.0112,-.7977,1.3685;.9998,.6373,-1.9342;.1768,.0924,-1.8757;-2.5471,-.7855,1.1534;.7989,1.3438,-2.5489;-1.2369,-.7842,-1.7391;-1.1363,-1.6644,-2.1051;.2096,-.0404,2.2129;.7939,.4744,1.6037;.7893,-.654,2.6664; 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 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 207.4299868063 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 3.088e-02 Time for diagonalization 0.003 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.011 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 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:1.7795,1.2861,.5317;1.6831,2.2368,.5996;1.5439,1.0548,-.3992;-1.4637,-.9225,-.7863;-1.742,-1.1947,.8331;-1.0112,-.7977,1.3685;.9998,.6373,-1.9342;.1768,.0924,-1.8757;-2.5471,-.7855,1.1534;.7989,1.3438,-2.5489;-1.2369,-.7842,-1.7391;-1.1363,-1.6644,-2.1051;.2096,-.0404,2.2129;.7939,.4744,1.6037;.7893,-.654,2.6664; -381.39486942 207.42998681 -588.82485623 -938.84178373 350.01692750 -760.56939530 379.17452588 2.00585573 25.000003070358 25.000003070358 50.000006140716 -25.066395976167 -2.231640615683 -27.298036591850 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 82 83 84 85 86 87 88 89 90 91 92 93 94 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 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 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 -529.9215 -529.8799 -529.8767 -529.8755 -529.8579 -30.3492 -30.0404 -30.0149 -29.4959 -29.4702 -16.0539 -15.9322 -15.8799 -15.8471 -15.8192 -13.0430 -12.9487 -11.7499 -11.6868 -10.9404 -9.8743 -9.7833 -9.7443 -9.7215 -9.6381 3.2198 4.0497 4.1441 4.9387 4.9590 7.5488 8.8780 8.9621 10.3722 10.4125 22.7391 23.0782 23.5481 23.6495 24.1892 25.0893 25.5173 26.1287 26.2301 27.0111 27.2614 27.7805 27.8490 28.9260 29.1796 31.6537 32.0099 32.6478 33.1519 33.2553 33.4423 33.8366 34.1358 36.4689 36.6016 47.6622 47.8190 48.3971 48.5069 48.6646 48.7978 48.8687 48.9063 48.9748 49.0078 49.1754 49.1990 49.7458 49.7970 49.8781 52.5565 52.6646 53.6014 54.3699 54.4972 68.6009 69.4141 69.5391 69.6170 70.1192 74.8591 75.9346 76.1074 77.1576 77.2800 688.6481 688.7175 695.2148 695.4904 696.1734 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H -0.875871 0.414882 0.464901 0.461934 -0.880369 0.462316 -0.880458 0.461036 0.418418 0.414789 -0.880456 0.418827 -0.881408 0.461766 0.419695 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.8759 0.5851 0.5351 0.5381 8.8804 0.5377 8.8805 0.5390 0.5816 0.5852 8.8805 0.5812 8.8814 0.5382 0.5803 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 -0.8759 0.4149 0.4649 0.4619 -0.8804 0.4623 -0.8805 0.4610 0.4184 0.4148 -0.8805 0.4188 -0.8814 0.4618 0.4197 1.6536 0.8078 0.8092 0.8129 1.6498 0.8123 1.6439 0.8135 0.8048 0.8079 1.6501 0.8043 1.6487 0.8130 0.8038 1.6536 0.8078 0.8092 0.8129 1.6498 0.8123 1.6439 0.8135 0.8048 0.8079 1.6501 0.8043 1.6487 0.8130 0.8038 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 0.8068 0.6449 0.1709 0.1632 0.1716 0.6413 0.6412 0.8050 0.1707 0.6414 0.8076 0.1718 0.8048 0.6419 0.8042 0 1 0 2 0 13 2 6 3 4 3 10 4 5 4 8 5 12 6 7 6 9 7 10 10 11 12 13 12 14 -0.003975186 -381.362755153003 -0.32671 0.04796 -0.27875 0.47425 -0.06505 0.40919 -0.11010 0.03277 -0.07733 0.50112 1.27374 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:1.7795,1.2861,.5317;1.6831,2.2368,.5996;1.5439,1.0548,-.3992;-1.4637,-.9225,-.7863;-1.742,-1.1947,.8331;-1.0112,-.7977,1.3685;.9998,.6373,-1.9342;.1768,.0924,-1.8757;-2.5471,-.7855,1.1534;.7989,1.3438,-2.5489;-1.2369,-.7842,-1.7391;-1.1363,-1.6644,-2.1051;.2096,-.0404,2.2129;.7939,.4744,1.6037;.7893,-.654,2.6664; 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 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 207.4299868063 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 3.088e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.036 sec Total time needed 0.041 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 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:1.7795,1.2861,.5317;1.6831,2.2368,.5996;1.5439,1.0548,-.3992;-1.4637,-.9225,-.7863;-1.742,-1.1947,.8331;-1.0112,-.7977,1.3685;.9998,.6373,-1.9342;.1768,.0924,-1.8757;-2.5471,-.7855,1.1534;.7989,1.3438,-2.5489;-1.2369,-.7842,-1.7391;-1.1363,-1.6644,-2.1051;.2096,-.0404,2.2129;.7939,.4744,1.6037;.7893,-.654,2.6664; -381.39486791 207.42998681 -588.82485472 -938.84176142 350.01690670 -760.56937147 379.17450356 2.00585578 25.000003070463 25.000003070463 50.000006140927 -25.066398389667 -2.231640679128 -27.298039068795 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 82 83 84 85 86 87 88 89 90 91 92 93 94 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 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 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 -529.9207 -529.8796 -529.8770 -529.8753 -529.8583 -30.3491 -30.0403 -30.0150 -29.4959 -29.4701 -16.0538 -15.9321 -15.8800 -15.8470 -15.8192 -13.0430 -12.9487 -11.7498 -11.6868 -10.9404 -9.8741 -9.7834 -9.7442 -9.7215 -9.6381 3.2198 4.0497 4.1440 4.9387 4.9590 7.5489 8.8780 8.9621 10.3722 10.4126 22.7391 23.0782 23.5481 23.6495 24.1892 25.0893 25.5174 26.1287 26.2302 27.0111 27.2614 27.7805 27.8490 28.9260 29.1796 31.6538 32.0099 32.6479 33.1519 33.2553 33.4423 33.8367 34.1358 36.4689 36.6016 47.6622 47.8190 48.3972 48.5069 48.6647 48.7979 48.8688 48.9063 48.9748 49.0078 49.1754 49.1991 49.7458 49.7970 49.8781 52.5566 52.6646 53.6014 54.3699 54.4971 68.6009 69.4142 69.5392 69.6170 70.1192 74.8592 75.9346 76.1073 77.1576 77.2800 688.6482 688.7176 695.2151 695.4903 696.1735 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H -0.875865 0.414879 0.464900 0.461934 -0.880366 0.462315 -0.880461 0.461036 0.418417 0.414790 -0.880455 0.418826 -0.881412 0.461767 0.419696 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.8759 0.5851 0.5351 0.5381 8.8804 0.5377 8.8805 0.5390 0.5816 0.5852 8.8805 0.5812 8.8814 0.5382 0.5803 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 -0.8759 0.4149 0.4649 0.4619 -0.8804 0.4623 -0.8805 0.4610 0.4184 0.4148 -0.8805 0.4188 -0.8814 0.4618 0.4197 1.6536 0.8078 0.8092 0.8129 1.6498 0.8123 1.6439 0.8135 0.8048 0.8079 1.6501 0.8043 1.6487 0.8130 0.8038 1.6536 0.8078 0.8092 0.8129 1.6498 0.8123 1.6439 0.8135 0.8048 0.8079 1.6501 0.8043 1.6487 0.8130 0.8038 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 0.8068 0.6449 0.1709 0.1632 0.1716 0.6413 0.6412 0.8050 0.1707 0.6414 0.8076 0.1718 0.8048 0.6419 0.8042 0 1 0 2 0 13 2 6 3 4 3 10 4 5 4 8 5 12 6 7 6 9 7 10 10 11 12 13 12 14 -0.003975186 -381.362753644714 -0.32671 0.04796 -0.27875 0.47425 -0.06506 0.40918 -0.11010 0.03277 -0.07733 0.50111 1.27372