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 15 16 17 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.0221,-1.4606,1.2482;-.0945,-1.2402,1.4268;-1.4829,-.6129,1.2786;1.1104,1.7069,.921;-1.5922,-.3634,-1.4098;.4801,-.5595,-1.5407;-1.871,1.1914,.2246;-2.5054,1.8894,.389;1.7148,-.5916,1.2606;1.7821,-.5806,.2868;-.9881,1.6158,.2174;2.4165,-1.1603,1.5784;-1.0261,-1.1422,-1.4713;-1.0609,-1.4931,-.5531;.6992,2.1132,.1513;1.025,1.5737,-.585;1.3949,-.1714,-1.4258;1.895,-.3853,-2.2147; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 304.1724131283 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 3.207e-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 0.006 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 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.0221,-1.4606,1.2482;-.0945,-1.2402,1.4268;-1.4829,-.6129,1.2786;1.1104,1.7069,.921;-1.5922,-.3634,-1.4098;.4801,-.5595,-1.5407;-1.871,1.1914,.2246;-2.5054,1.8894,.389;1.7148,-.5916,1.2606;1.7821,-.5806,.2868;-.9881,1.6158,.2174;2.4165,-1.1603,1.5784;-1.0261,-1.1422,-1.4713;-1.0609,-1.4931,-.5531;.6992,2.1132,.1513;1.025,1.5737,-.585;1.3949,-.1714,-1.4258;1.895,-.3853,-2.2147; -457.68133148 304.17241313 -761.85374461 -1236.70173758 474.84799297 -912.62233861 454.94100712 2.00602347 29.999998899172 29.999998899172 59.999997798344 -30.063557958183 -2.675702785475 -32.739260743659 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 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.5025 -530.4303 -530.2552 -529.9843 -529.9595 -529.6250 -30.7252 -30.3246 -30.2919 -30.0136 -29.7543 -29.4728 -16.7621 -16.3052 -16.0494 -15.9312 -15.5834 -15.4962 -13.2574 -12.8695 -12.3045 -12.1809 -11.8776 -11.2333 -10.4242 -10.2425 -10.0385 -9.9280 -9.8357 -9.3764 2.5394 3.8008 4.0174 5.0155 5.4269 5.9904 7.1731 7.4134 8.2820 8.6175 8.9270 9.5493 22.0966 22.7573 23.1502 23.7742 24.0878 24.3656 25.0132 25.2609 25.7077 26.1558 26.7842 27.0350 27.2803 27.8927 28.2458 28.6102 29.5305 29.9470 30.4976 31.0539 31.4017 31.9860 32.6205 33.5186 34.1499 35.1955 35.4908 36.4094 37.2656 38.7104 46.2897 46.6442 48.0994 48.2658 48.3580 48.4466 48.5830 48.6334 48.6908 48.7852 48.8920 49.0788 49.1405 49.2495 49.3634 49.6325 50.0017 51.0320 52.4524 52.6964 53.4952 53.8848 54.5035 54.9712 65.8540 66.1947 68.2277 68.6434 69.6676 70.2121 72.8976 73.2138 73.5891 74.5085 74.6062 75.8814 686.8672 687.9513 692.2933 693.0851 693.6991 695.6411 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.875115 0.435313 0.431240 0.434385 0.435447 0.463241 -0.888746 0.418891 -0.873273 0.448391 0.445542 0.424318 -0.874963 0.451316 -0.858029 0.446469 -0.894312 0.429886 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.8751 0.5647 0.5688 0.5656 0.5646 0.5368 8.8887 0.5811 8.8733 0.5516 0.5545 0.5757 8.8750 0.5487 8.8580 0.5535 8.8943 0.5701 8.0000 1.0000 1.0000 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 8.0000 1.0000 -0.8751 0.4353 0.4312 0.4344 0.4354 0.4632 -0.8887 0.4189 -0.8733 0.4484 0.4455 0.4243 -0.8750 0.4513 -0.8580 0.4465 -0.8943 0.4299 1.6637 0.8283 0.8222 0.8061 0.8117 0.8126 1.6259 0.8062 1.6510 0.8180 0.8271 0.8021 1.6829 0.8215 1.6841 0.8139 1.6566 0.7982 1.6637 0.8283 0.8222 0.8061 0.8117 0.8126 1.6259 0.8062 1.6510 0.8180 0.8271 0.8021 1.6829 0.8215 1.6841 0.8139 1.6566 0.7982 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7210 0.7499 0.1539 0.1075 0.7741 0.7619 0.2056 0.6046 0.8048 0.6714 0.6827 0.8005 0.1292 0.1537 0.6719 0.7216 0.7943 0 1 0 2 0 13 1 8 3 14 4 12 5 12 5 16 6 7 6 10 8 9 8 11 9 16 10 14 12 13 14 15 16 17 -0.006237503 -457.638229801920 1.00352 -0.02933 0.97419 0.42690 -0.05146 0.37544 -0.15027 -0.04333 -0.19360 1.06183 2.69895 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 15 16 17 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.0251,-1.4574,1.2446;-.0961,-1.2425,1.4263;-1.4821,-.607,1.2797;1.1114,1.7061,.9211;-1.592,-.3618,-1.4081;.4836,-.5698,-1.5377;-1.8693,1.1885,.233;-2.5037,1.8877,.3925;1.7104,-.5926,1.258;1.7818,-.5811,.2845;-.9872,1.6151,.2124;2.417,-1.1538,1.5803;-1.0259,-1.1402,-1.4734;-1.0596,-1.495,-.557;.697,2.1127,.1535;1.0243,1.5761,-.5851;1.3939,-.1687,-1.4281;1.8966,-.3869,-2.2141; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 304.3106911638 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 3.204e-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 0.011 sec Total time needed 0.016 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 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.0251,-1.4574,1.2446;-.0961,-1.2425,1.4263;-1.4821,-.607,1.2797;1.1114,1.7061,.9211;-1.592,-.3618,-1.4081;.4836,-.5698,-1.5377;-1.8693,1.1885,.233;-2.5037,1.8877,.3925;1.7104,-.5926,1.258;1.7818,-.5811,.2845;-.9872,1.6151,.2124;2.417,-1.1538,1.5803;-1.0259,-1.1402,-1.4734;-1.0596,-1.495,-.557;.697,2.1127,.1535;1.0243,1.5761,-.5851;1.3939,-.1687,-1.4281;1.8966,-.3869,-2.2141; -457.68144460 304.31069116 -761.99213577 -1236.99189788 474.99976212 -912.61782898 454.93638437 2.00603394 29.999996878412 29.999996878412 59.999993756823 -30.063033391909 -2.675774238900 -32.738807630809 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 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.4958 -530.4374 -530.2545 -529.9802 -529.9514 -529.6061 -30.7210 -30.3224 -30.2890 -30.0034 -29.7451 -29.4508 -16.7612 -16.2993 -16.0437 -15.9240 -15.5774 -15.4783 -13.2556 -12.8707 -12.2999 -12.1814 -11.8678 -11.2169 -10.4194 -10.2445 -10.0349 -9.9242 -9.8261 -9.3580 2.5441 3.8066 4.0165 5.0191 5.4317 6.0051 7.1727 7.4124 8.2786 8.6263 8.9437 9.5577 22.0769 22.7600 23.1608 23.7678 24.0891 24.3553 25.0152 25.2601 25.7053 26.1511 26.7845 27.0300 27.2834 27.8868 28.2831 28.6316 29.5524 29.9507 30.5180 31.0698 31.4009 31.9797 32.6190 33.5314 34.1364 35.2151 35.4847 36.4313 37.2691 38.6675 46.3109 46.6441 48.1075 48.2672 48.3609 48.4545 48.5894 48.6330 48.6977 48.7827 48.9093 49.0861 49.1365 49.2426 49.3838 49.6483 50.0089 51.0611 52.4808 52.6952 53.4977 53.8708 54.5158 54.9525 65.8370 66.1656 68.1993 68.6201 69.6918 70.2386 72.8922 73.2309 73.6148 74.4725 74.6221 75.8858 686.8800 687.9453 692.2773 693.0903 693.7223 695.6389 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.875927 0.435307 0.431780 0.434492 0.435488 0.463343 -0.888679 0.418755 -0.873071 0.448138 0.445867 0.424190 -0.875120 0.451592 -0.858103 0.446663 -0.894323 0.429609 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.8759 0.5647 0.5682 0.5655 0.5645 0.5367 8.8887 0.5812 8.8731 0.5519 0.5541 0.5758 8.8751 0.5484 8.8581 0.5533 8.8943 0.5704 8.0000 1.0000 1.0000 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 8.0000 1.0000 -0.8759 0.4353 0.4318 0.4345 0.4355 0.4633 -0.8887 0.4188 -0.8731 0.4481 0.4459 0.4242 -0.8751 0.4516 -0.8581 0.4467 -0.8943 0.4296 1.6630 0.8282 0.8220 0.8062 0.8118 0.8124 1.6265 0.8063 1.6510 0.8182 0.8267 0.8023 1.6828 0.8212 1.6842 0.8135 1.6565 0.7984 1.6630 0.8282 0.8220 0.8062 0.8118 0.8124 1.6265 0.8063 1.6510 0.8182 0.8267 0.8023 1.6828 0.8212 1.6842 0.8135 1.6565 0.7984 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.7212 0.7489 0.1537 0.1072 0.7738 0.7618 0.2057 0.6042 0.8048 0.6707 0.6827 0.8005 0.1295 0.1540 0.6718 0.7217 0.7945 0 1 0 2 0 13 1 8 3 14 4 12 5 12 5 16 6 7 6 10 8 9 8 11 9 16 10 14 12 13 14 15 16 17 -0.006241158 -457.638230754460 1.02554 -0.03362 0.99191 0.41831 -0.04723 0.37108 -0.15033 -0.04305 -0.19338 1.07656 2.73641 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 15 16 17 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.026,-1.4569,1.2446;-.0967,-1.2427,1.4263;-1.4818,-.6053,1.2768;1.1101,1.7055,.9198;-1.5913,-.3636,-1.4095;.4807,-.5611,-1.5403;-1.8689,1.1889,.23;-2.5021,1.8875,.396;1.7087,-.5931,1.2581;1.7811,-.5825,.2847;-.9853,1.6133,.2201;2.4181,-1.1498,1.5825;-1.024,-1.1414,-1.4734;-1.0595,-1.4956,-.557;.6963,2.1127,.1523;1.0233,1.5756,-.5862;1.3958,-.1717,-1.4276;1.8965,-.3904,-2.2147; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 304.3365418629 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 3.200e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.013 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 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.026,-1.4569,1.2446;-.0967,-1.2427,1.4263;-1.4818,-.6053,1.2768;1.1101,1.7055,.9198;-1.5913,-.3636,-1.4095;.4807,-.5611,-1.5403;-1.8689,1.1889,.23;-2.5021,1.8875,.396;1.7087,-.5931,1.2581;1.7811,-.5825,.2847;-.9853,1.6133,.2201;2.4181,-1.1498,1.5825;-1.024,-1.1414,-1.4734;-1.0595,-1.4956,-.557;.6963,2.1127,.1523;1.0233,1.5756,-.5862;1.3958,-.1717,-1.4276;1.8965,-.3904,-2.2147; -457.68147332 304.33654186 -762.01801518 -1237.04198058 475.02396540 -912.61795057 454.93647725 2.00603380 29.999998492185 29.999998492185 59.999996984370 -30.062990316837 -2.675797007461 -32.738787324297 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 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.4941 -530.4361 -530.2634 -529.9814 -529.9548 -529.6092 -30.7205 -30.3242 -30.2923 -30.0045 -29.7476 -29.4497 -16.7612 -16.3019 -16.0448 -15.9294 -15.5796 -15.4756 -13.2560 -12.8741 -12.3019 -12.1819 -11.8689 -11.2199 -10.4169 -10.2430 -10.0413 -9.9246 -9.8312 -9.3581 2.5425 3.8055 4.0175 5.0148 5.4312 6.0040 7.1640 7.4170 8.2832 8.6291 8.9432 9.5630 22.0790 22.7516 23.1473 23.7705 24.0913 24.3640 25.0126 25.2539 25.6996 26.1459 26.7754 27.0329 27.2826 27.8903 28.2675 28.6302 29.5476 29.9514 30.5114 31.0738 31.3980 31.9807 32.6214 33.5322 34.1455 35.2233 35.4786 36.4368 37.2666 38.6840 46.3068 46.6442 48.1055 48.2694 48.3582 48.4532 48.5866 48.6306 48.6948 48.7839 48.9043 49.0843 49.1401 49.2490 49.3834 49.6476 50.0092 51.0556 52.4792 52.6854 53.4942 53.8685 54.5185 54.9542 65.8259 66.1700 68.2111 68.6283 69.6922 70.2333 72.8813 73.2033 73.6092 74.4784 74.6428 75.9226 686.8823 687.9343 692.2836 693.0906 693.7424 695.6509 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.875996 0.435436 0.431444 0.434451 0.435553 0.463314 -0.888754 0.418822 -0.873345 0.448475 0.445750 0.424241 -0.874934 0.451624 -0.857800 0.446537 -0.894533 0.429715 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.8760 0.5646 0.5686 0.5655 0.5644 0.5367 8.8888 0.5812 8.8733 0.5515 0.5542 0.5758 8.8749 0.5484 8.8578 0.5535 8.8945 0.5703 8.0000 1.0000 1.0000 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 8.0000 1.0000 -0.8760 0.4354 0.4314 0.4345 0.4356 0.4633 -0.8888 0.4188 -0.8733 0.4485 0.4458 0.4242 -0.8749 0.4516 -0.8578 0.4465 -0.8945 0.4297 1.6629 0.8281 0.8224 0.8063 0.8116 0.8124 1.6264 0.8063 1.6509 0.8179 0.8268 0.8023 1.6832 0.8213 1.6847 0.8137 1.6562 0.7983 1.6629 0.8281 0.8224 0.8063 0.8116 0.8124 1.6264 0.8063 1.6509 0.8179 0.8268 0.8023 1.6832 0.8213 1.6847 0.8137 1.6562 0.7983 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.7210 0.7488 0.1538 0.1073 0.7737 0.7619 0.2059 0.6040 0.8048 0.6705 0.6823 0.8005 0.1296 0.1544 0.6717 0.7218 0.7944 0 1 0 2 0 13 1 8 3 14 4 12 5 12 5 16 6 7 6 10 8 9 8 11 9 16 10 14 12 13 14 15 16 17 -0.006242879 -457.638245844405 1.02315 -0.03238 0.99077 0.42767 -0.04898 0.37869 -0.14137 -0.04539 -0.18675 1.07699 2.73749 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 15 16 17 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.0255,-1.4582,1.2467;-.0968,-1.2409,1.4253;-1.4822,-.6072,1.2703;1.1085,1.7021,.9192;-1.5898,-.3638,-1.4133;.4809,-.5621,-1.5408;-1.8678,1.189,.2353;-2.5012,1.888,.3996;1.7094,-.5905,1.259;1.7777,-.5836,.2852;-.9847,1.6142,.2187;2.4184,-1.1471,1.5827;-1.0232,-1.1423,-1.4733;-1.0609,-1.4928,-.5553;.6966,2.1124,.152;1.0226,1.576,-.587;1.3957,-.1719,-1.4277;1.8973,-.3918,-2.2141; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 304.3328270648 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 3.198e-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 0.009 sec Total time needed 0.013 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 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.0255,-1.4582,1.2467;-.0968,-1.2409,1.4253;-1.4822,-.6072,1.2703;1.1085,1.7021,.9192;-1.5898,-.3638,-1.4133;.4809,-.5621,-1.5408;-1.8678,1.189,.2353;-2.5012,1.888,.3996;1.7094,-.5905,1.259;1.7777,-.5836,.2852;-.9847,1.6142,.2187;2.4184,-1.1471,1.5827;-1.0232,-1.1423,-1.4733;-1.0609,-1.4928,-.5553;.6966,2.1124,.152;1.0226,1.576,-.587;1.3957,-.1719,-1.4277;1.8973,-.3918,-2.2141; -457.68147662 304.33282706 -762.01430369 -1237.02185828 475.00755459 -912.61971549 454.93823886 2.00602991 29.999997607544 29.999997607544 59.999995215088 -30.063206588942 -2.675815814356 -32.739022403298 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 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.4997 -530.4359 -530.2633 -529.9977 -529.9585 -529.6099 -30.7263 -30.3277 -30.2985 -30.0124 -29.7533 -29.4587 -16.7667 -16.3073 -16.0477 -15.9327 -15.5923 -15.4800 -13.2610 -12.8783 -12.3076 -12.1863 -11.8726 -11.2273 -10.4207 -10.2459 -10.0428 -9.9334 -9.8357 -9.3670 2.5395 3.8021 4.0166 5.0190 5.4215 6.0057 7.1634 7.4194 8.2808 8.6339 8.9434 9.5562 22.0900 22.7435 23.1479 23.7674 24.0896 24.3606 25.0107 25.2516 25.7055 26.1615 26.7721 27.0297 27.2591 27.8858 28.2732 28.6238 29.5486 29.9510 30.5063 31.0685 31.4050 31.9738 32.6236 33.5302 34.1409 35.2111 35.4905 36.4422 37.2728 38.7099 46.2957 46.6428 48.1009 48.2651 48.3512 48.4484 48.5835 48.6280 48.6910 48.7798 48.8959 49.0813 49.1326 49.2472 49.3790 49.6390 50.0146 51.0480 52.4887 52.6822 53.4880 53.8642 54.5296 54.9550 65.8213 66.2067 68.2224 68.6370 69.6946 70.2348 72.8830 73.1998 73.5919 74.5118 74.6396 75.9161 686.8821 687.9328 692.2859 693.1182 693.7487 695.6544 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.876005 0.435285 0.431648 0.434657 0.435276 0.463275 -0.889008 0.418975 -0.873325 0.448389 0.445765 0.424425 -0.874550 0.451334 -0.857869 0.446491 -0.894535 0.429774 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.8760 0.5647 0.5684 0.5653 0.5647 0.5367 8.8890 0.5810 8.8733 0.5516 0.5542 0.5756 8.8745 0.5487 8.8579 0.5535 8.8945 0.5702 8.0000 1.0000 1.0000 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 8.0000 1.0000 -0.8760 0.4353 0.4316 0.4347 0.4353 0.4633 -0.8890 0.4190 -0.8733 0.4484 0.4458 0.4244 -0.8745 0.4513 -0.8579 0.4465 -0.8945 0.4298 1.6632 0.8283 0.8224 0.8062 0.8116 0.8124 1.6262 0.8062 1.6511 0.8180 0.8269 0.8021 1.6832 0.8217 1.6848 0.8137 1.6563 0.7983 1.6632 0.8283 0.8224 0.8062 0.8116 0.8124 1.6262 0.8062 1.6511 0.8180 0.8269 0.8021 1.6832 0.8217 1.6848 0.8137 1.6563 0.7983 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.7212 0.7481 0.1546 0.1073 0.7733 0.7625 0.2058 0.6041 0.8047 0.6702 0.6823 0.8003 0.1296 0.1547 0.6714 0.7220 0.7944 0 1 0 2 0 13 1 8 3 14 4 12 5 12 5 16 6 7 6 10 8 9 8 11 9 16 10 14 12 13 14 15 16 17 -0.006244668 -457.638246028374 1.01490 -0.03013 0.98477 0.42784 -0.04906 0.37878 -0.16102 -0.04297 -0.20399 1.07464 2.73152 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 15 16 17 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.0255,-1.4582,1.2467;-.0968,-1.2409,1.4253;-1.4822,-.6072,1.2703;1.1085,1.7021,.9192;-1.5898,-.3638,-1.4133;.4809,-.5621,-1.5408;-1.8678,1.189,.2353;-2.5012,1.888,.3996;1.7094,-.5905,1.259;1.7777,-.5836,.2852;-.9847,1.6142,.2187;2.4184,-1.1471,1.5827;-1.0232,-1.1423,-1.4733;-1.0609,-1.4928,-.5553;.6966,2.1124,.152;1.0226,1.576,-.587;1.3957,-.1719,-1.4277;1.8973,-.3918,-2.2141; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 304.3328270648 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 3.198e-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 0.007 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 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.0255,-1.4582,1.2467;-.0968,-1.2409,1.4253;-1.4822,-.6072,1.2703;1.1085,1.7021,.9192;-1.5898,-.3638,-1.4133;.4809,-.5621,-1.5408;-1.8678,1.189,.2353;-2.5012,1.888,.3996;1.7094,-.5905,1.259;1.7777,-.5836,.2852;-.9847,1.6142,.2187;2.4184,-1.1471,1.5827;-1.0232,-1.1423,-1.4733;-1.0609,-1.4928,-.5553;.6966,2.1124,.152;1.0226,1.576,-.587;1.3957,-.1719,-1.4277;1.8973,-.3918,-2.2141; -457.68147903 304.33282706 -762.01430609 -1237.02222281 475.00791671 -912.61988236 454.93840333 2.00602955 29.999997607427 29.999997607427 59.999995214854 -30.063211287492 -2.675816147769 -32.739027435261 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 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.4993 -530.4389 -530.2641 -529.9958 -529.9598 -529.6098 -30.7266 -30.3285 -30.2988 -30.0125 -29.7536 -29.4587 -16.7671 -16.3077 -16.0482 -15.9331 -15.5921 -15.4802 -13.2611 -12.8790 -12.3075 -12.1869 -11.8728 -11.2275 -10.4209 -10.2469 -10.0432 -9.9335 -9.8359 -9.3668 2.5393 3.8020 4.0165 5.0188 5.4213 6.0055 7.1631 7.4190 8.2806 8.6337 8.9429 9.5561 22.0897 22.7434 23.1476 23.7672 24.0895 24.3605 25.0105 25.2514 25.7052 26.1613 26.7718 27.0295 27.2587 27.8859 28.2728 28.6237 29.5485 29.9506 30.5060 31.0683 31.4046 31.9735 32.6235 33.5299 34.1408 35.2108 35.4903 36.4418 37.2725 38.7098 46.2953 46.6424 48.1008 48.2647 48.3509 48.4481 48.5833 48.6275 48.6907 48.7793 48.8958 49.0808 49.1325 49.2470 49.3789 49.6390 50.0144 51.0476 52.4882 52.6820 53.4877 53.8640 54.5294 54.9546 65.8210 66.2067 68.2222 68.6365 69.6943 70.2347 72.8826 73.1996 73.5915 74.5117 74.6391 75.9161 686.8819 687.9317 692.2847 693.1182 693.7480 695.6550 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.876000 0.435285 0.431648 0.434663 0.435260 0.463269 -0.889023 0.418984 -0.873367 0.448400 0.445769 0.424446 -0.874512 0.451319 -0.857877 0.446492 -0.894531 0.429774 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.8760 0.5647 0.5684 0.5653 0.5647 0.5367 8.8890 0.5810 8.8734 0.5516 0.5542 0.5756 8.8745 0.5487 8.8579 0.5535 8.8945 0.5702 8.0000 1.0000 1.0000 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 8.0000 1.0000 -0.8760 0.4353 0.4316 0.4347 0.4353 0.4633 -0.8890 0.4190 -0.8734 0.4484 0.4458 0.4244 -0.8745 0.4513 -0.8579 0.4465 -0.8945 0.4298 1.6632 0.8283 0.8224 0.8062 0.8116 0.8124 1.6262 0.8062 1.6511 0.8180 0.8269 0.8021 1.6833 0.8217 1.6848 0.8137 1.6563 0.7983 1.6632 0.8283 0.8224 0.8062 0.8116 0.8124 1.6262 0.8062 1.6511 0.8180 0.8269 0.8021 1.6833 0.8217 1.6848 0.8137 1.6563 0.7983 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7212 0.7481 0.1546 0.1073 0.7732 0.7625 0.2058 0.6041 0.8047 0.6702 0.6823 0.8003 0.1296 0.1547 0.6714 0.7220 0.7944 0 1 0 2 0 13 1 8 3 14 4 12 5 12 5 16 6 7 6 10 8 9 8 11 9 16 10 14 12 13 14 15 16 17 -0.006244668 -457.638248434292 1.01490 -0.03005 0.98485 0.42784 -0.04911 0.37873 -0.16102 -0.04285 -0.20387 1.07468 2.73161