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:1.7758,1.315,.5195;2.7231,1.1898,.5832;1.5291,1.0452,-.3983;-1.4766,-.8473,-.7957;-1.846,-.9573,.8332;-1.096,-.6143,1.3772;1.0939,.5327,-1.9321;.2629,.0004,-1.8817;-2.6067,-.4316,1.0849;.8812,1.2769,-2.498;-1.1983,-.8069,-1.7431;-1.1619,-1.7178,-2.0385;.189,.027,2.2453;.786,.5422,1.6519;.7353,-.662,2.6275; 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 207.0970290309 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 3.127e-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 0.016 sec Total time needed 0.020 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:1.7758,1.315,.5195;2.7231,1.1898,.5832;1.5291,1.0452,-.3983;-1.4766,-.8473,-.7957;-1.846,-.9573,.8332;-1.096,-.6143,1.3772;1.0939,.5327,-1.9321;.2629,.0004,-1.8817;-2.6067,-.4316,1.0849;.8812,1.2769,-2.498;-1.1983,-.8069,-1.7431;-1.1619,-1.7178,-2.0385;.189,.027,2.2453;.786,.5422,1.6519;.7353,-.662,2.6275; -381.39471349 207.09702903 -588.49174252 -938.17038577 349.67864324 -760.56437689 379.16966340 2.00586822 25.000007987695 25.000007987695 50.000015975389 -25.065506871429 -2.231178596703 -27.296685468132 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 -529.9285 -529.8944 -529.8856 -529.8836 -529.8569 -30.3446 -30.0428 -30.0161 -29.5055 -29.4860 -16.0422 -15.9318 -15.8744 -15.8447 -15.8167 -13.0335 -12.9337 -11.7589 -11.7016 -10.9594 -9.8688 -9.7874 -9.7488 -9.7367 -9.6447 3.2088 4.0483 4.1318 4.9319 4.9479 7.5293 8.8304 8.9107 10.3131 10.3481 22.7852 23.0812 23.5856 23.6805 24.1477 25.1128 25.4888 26.1685 26.2794 26.9947 27.2256 27.7819 27.8932 28.9001 29.2189 31.6096 31.9739 32.6272 33.0930 33.2010 33.4149 33.8315 34.0948 36.5153 36.5820 47.6175 47.7773 48.3948 48.4981 48.6675 48.7989 48.8697 48.8962 48.9582 49.0009 49.1667 49.1845 49.7149 49.7586 49.8522 52.5697 52.6779 53.6409 54.4114 54.4861 68.5260 69.3606 69.4941 69.5615 70.0837 74.7550 75.7965 75.9528 77.0119 77.1039 688.5906 688.6758 695.1102 695.3661 696.0832 -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 -0.880560 0.414861 0.460273 0.461765 -0.880622 0.461175 -0.879119 0.461525 0.419906 0.418557 -0.880381 0.418460 -0.874544 0.464122 0.414584 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 8.8806 0.5851 0.5397 0.5382 8.8806 0.5388 8.8791 0.5385 0.5801 0.5814 8.8804 0.5815 8.8745 0.5359 0.5854 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 -0.8806 0.4149 0.4603 0.4618 -0.8806 0.4612 -0.8791 0.4615 0.4199 0.4186 -0.8804 0.4185 -0.8745 0.4641 0.4146 1.6430 0.8079 0.8142 0.8130 1.6496 0.8134 1.6514 0.8133 0.8037 0.8045 1.6493 0.8047 1.6550 0.8099 0.8080 1.6430 0.8079 0.8142 0.8130 1.6496 0.8134 1.6514 0.8133 0.8037 0.8045 1.6493 0.8047 1.6550 0.8099 0.8080 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8075 0.6432 0.1608 0.1705 0.1696 0.6432 0.6444 0.8041 0.1689 0.6440 0.8051 0.1695 0.8050 0.6481 0.8071 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 -0.003966792 -381.362721348722 0.45584 -0.07834 0.37750 -0.36572 0.04228 -0.32344 -0.11063 0.02234 -0.08828 0.50489 1.28333 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:1.7739,1.3126,.5191;2.7207,1.1833,.5825;1.526,1.0443,-.399;-1.4751,-.8456,-.794;-1.8428,-.958,.8326;-1.0956,-.6107,1.3775;1.0938,.5331,-1.9325;.2623,.001,-1.882;-2.6066,-.4366,1.0838;.8808,1.2775,-2.4974;-1.1963,-.8045,-1.7413;-1.1599,-1.7152,-2.0373;.1893,.0277,2.2435;.7861,.5411,1.6485;.7341,-.6581,2.6312; 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 207.2519244602 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 3.116e-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:1.7739,1.3126,.5191;2.7207,1.1833,.5825;1.526,1.0443,-.399;-1.4751,-.8456,-.794;-1.8428,-.958,.8326;-1.0956,-.6107,1.3775;1.0938,.5331,-1.9325;.2623,.001,-1.882;-2.6066,-.4366,1.0838;.8808,1.2775,-2.4974;-1.1963,-.8045,-1.7413;-1.1599,-1.7152,-2.0373;.1893,.0277,2.2435;.7861,.5411,1.6485;.7341,-.6581,2.6312; -381.39475464 207.25192446 -588.64667910 -938.47959904 349.83291994 -760.56876817 379.17401353 2.00585679 25.000009167422 25.000009167422 50.000018334844 -25.066173895434 -2.231351468719 -27.297525364153 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 -529.9146 -529.8906 -529.8854 -529.8834 -529.8588 -30.3481 -30.0432 -30.0187 -29.5036 -29.4842 -16.0483 -15.9320 -15.8763 -15.8477 -15.8206 -13.0376 -12.9350 -11.7553 -11.7016 -10.9555 -9.8668 -9.7874 -9.7487 -9.7335 -9.6433 3.2134 4.0527 4.1357 4.9341 4.9536 7.5399 8.8512 8.9254 10.3373 10.3657 22.7821 23.0766 23.5793 23.6740 24.1491 25.1100 25.4853 26.1614 26.2800 26.9941 27.2231 27.7804 27.8899 28.9098 29.2269 31.6213 31.9911 32.6285 33.1185 33.2241 33.4285 33.8317 34.1042 36.5102 36.5839 47.6359 47.7904 48.3916 48.5015 48.6682 48.7980 48.8689 48.8947 48.9609 49.0018 49.1689 49.1865 49.7257 49.7679 49.8595 52.5631 52.6743 53.6298 54.4049 54.4841 68.5541 69.3997 69.5067 69.5890 70.0935 74.7976 75.8491 75.9963 77.0618 77.1671 688.6111 688.6938 695.1550 695.3974 696.1106 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 -0.880522 0.414893 0.460373 0.461946 -0.880782 0.461490 -0.879268 0.461655 0.419816 0.418517 -0.880549 0.418488 -0.875094 0.464320 0.414718 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 8.8805 0.5851 0.5396 0.5381 8.8808 0.5385 8.8793 0.5383 0.5802 0.5815 8.8805 0.5815 8.8751 0.5357 0.5853 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 -0.8805 0.4149 0.4604 0.4619 -0.8808 0.4615 -0.8793 0.4617 0.4198 0.4185 -0.8805 0.4185 -0.8751 0.4643 0.4147 1.6432 0.8079 0.8141 0.8129 1.6495 0.8131 1.6514 0.8131 0.8038 0.8045 1.6492 0.8047 1.6543 0.8097 0.8079 1.6432 0.8079 0.8141 0.8129 1.6495 0.8131 1.6514 0.8131 0.8038 0.8045 1.6492 0.8047 1.6543 0.8097 0.8079 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.8075 0.6427 0.1616 0.1710 0.1700 0.6426 0.6438 0.8041 0.1692 0.6433 0.8052 0.1699 0.8050 0.6471 0.8070 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 -0.003971487 -381.362726127405 0.44700 -0.07658 0.37042 -0.36706 0.04207 -0.32499 -0.10714 0.02191 -0.08523 0.50009 1.27114 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:1.7739,1.3126,.5191;2.7207,1.1833,.5825;1.526,1.0443,-.399;-1.4751,-.8456,-.794;-1.8428,-.958,.8326;-1.0956,-.6107,1.3775;1.0938,.5331,-1.9325;.2623,.001,-1.882;-2.6066,-.4366,1.0838;.8808,1.2775,-2.4974;-1.1963,-.8045,-1.7413;-1.1599,-1.7152,-2.0373;.1893,.0277,2.2435;.7861,.5411,1.6485;.7341,-.6581,2.6312; 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 207.2519244602 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 3.116e-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:1.7739,1.3126,.5191;2.7207,1.1833,.5825;1.526,1.0443,-.399;-1.4751,-.8456,-.794;-1.8428,-.958,.8326;-1.0956,-.6107,1.3775;1.0938,.5331,-1.9325;.2623,.001,-1.882;-2.6066,-.4366,1.0838;.8808,1.2775,-2.4974;-1.1963,-.8045,-1.7413;-1.1599,-1.7152,-2.0373;.1893,.0277,2.2435;.7861,.5411,1.6485;.7341,-.6581,2.6312; -381.39475966 207.25192446 -588.64668412 -938.47988656 349.83320244 -760.56909626 379.17433660 2.00585594 25.000009167003 25.000009167003 50.000018334006 -25.066183353172 -2.231351870029 -27.297535223201 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 -529.9187 -529.8901 -529.8851 -529.8832 -529.8587 -30.3483 -30.0436 -30.0186 -29.5040 -29.4841 -16.0487 -15.9321 -15.8762 -15.8477 -15.8209 -13.0377 -12.9353 -11.7558 -11.7015 -10.9557 -9.8674 -9.7872 -9.7487 -9.7334 -9.6437 3.2133 4.0526 4.1356 4.9340 4.9534 7.5398 8.8511 8.9254 10.3371 10.3658 22.7820 23.0767 23.5793 23.6740 24.1490 25.1099 25.4850 26.1614 26.2798 26.9941 27.2230 27.7803 27.8899 28.9098 29.2268 31.6209 31.9912 32.6284 33.1185 33.2238 33.4284 33.8316 34.1041 36.5100 36.5837 47.6357 47.7904 48.3917 48.5014 48.6678 48.7979 48.8687 48.8947 48.9608 49.0019 49.1687 49.1865 49.7255 49.7678 49.8595 52.5631 52.6742 53.6297 54.4046 54.4842 68.5539 69.3996 69.5066 69.5891 70.0933 74.7974 75.8488 75.9963 77.0616 77.1671 688.6112 688.6926 695.1537 695.3975 696.1103 -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 -0.880522 0.414892 0.460375 0.461949 -0.880770 0.461492 -0.879262 0.461654 0.419811 0.418515 -0.880556 0.418490 -0.875151 0.464338 0.414745 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 8.8805 0.5851 0.5396 0.5381 8.8808 0.5385 8.8793 0.5383 0.5802 0.5815 8.8806 0.5815 8.8752 0.5357 0.5853 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 -0.8805 0.4149 0.4604 0.4619 -0.8808 0.4615 -0.8793 0.4617 0.4198 0.4185 -0.8806 0.4185 -0.8752 0.4643 0.4147 1.6432 0.8079 0.8141 0.8129 1.6495 0.8131 1.6514 0.8131 0.8038 0.8045 1.6492 0.8047 1.6542 0.8097 0.8079 1.6432 0.8079 0.8141 0.8129 1.6495 0.8131 1.6514 0.8131 0.8038 0.8045 1.6492 0.8047 1.6542 0.8097 0.8079 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8075 0.6427 0.1616 0.1710 0.1701 0.6426 0.6438 0.8041 0.1692 0.6433 0.8052 0.1699 0.8050 0.6471 0.8070 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 -0.003971487 -381.362731149581 0.44700 -0.07650 0.37051 -0.36706 0.04202 -0.32503 -0.10714 0.02187 -0.08526 0.50019 1.27138