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 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.8307,.8135,1.6038;.9317,-.1732,1.6507;1.2971,1.1606,2.3713;1.5535,1.2782,.0731;-1.7371,1.7041,1.2975;-2.2736,1.2465,1.9521;-2.4242,.5628,-1.076;-2.1882,.988,-.2208;-.826,1.3763,1.4521;-2.7265,-.3151,-.824;1.8574,1.4699,-.8395;1.5095,2.3468,-1.0291;.0137,-.1815,-2.0957;-.8515,.1538,-1.7766;.6821,.4009,-1.6807;1.1292,-1.8304,1.6191;.7057,-2.0963,.7647;2.0716,-1.9502,1.4645;-.0134,-2.4761,-.7162;.5762,-3.0894,-1.1633;.0349,-1.6418,-1.2473; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 382.2190668261 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.106e-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 0.017 sec Total time needed 0.022 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.8307,.8135,1.6038;.9317,-.1732,1.6507;1.2971,1.1606,2.3713;1.5535,1.2782,.0731;-1.7371,1.7041,1.2975;-2.2736,1.2465,1.9521;-2.4242,.5628,-1.076;-2.1882,.988,-.2208;-.826,1.3763,1.4521;-2.7265,-.3151,-.824;1.8574,1.4699,-.8395;1.5095,2.3468,-1.0291;.0137,-.1815,-2.0957;-.8515,.1538,-1.7766;.6821,.4009,-1.6807;1.1292,-1.8304,1.6191;.7057,-2.0963,.7647;2.0716,-1.9502,1.4645;-.0134,-2.4761,-.7162;.5762,-3.0894,-1.1633;.0349,-1.6418,-1.2473; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1529 GEPOL Volume 819.5222 GEPOL Surface-area 674.2281 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00679340 382.21906683 -916.22586023 -1497.57211201 581.34625179 -0.06771166 -1064.70651355 530.69972015 2.00623153 35.000002438223 35.000002438223 70.000004876446 -35.085256034568 -3.126929880339 -38.212185914907 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3869 -530.0762 -530.0752 -530.0086 -529.9838 -529.9734 -529.6551 -30.5557 -30.1971 -30.1515 -30.0330 -29.7336 -29.6423 -29.3185 -16.1899 -15.9618 -15.9032 -15.8450 -15.7997 -15.7411 -15.5396 -13.1543 -12.8556 -12.6485 -12.2230 -12.0890 -11.8921 -11.5522 -10.2246 -10.0073 -9.9510 -9.9249 -9.8795 -9.8364 -9.6522 3.0592 4.3122 4.4072 4.7650 5.5118 5.5640 6.7837 7.9367 8.1001 8.6080 9.4169 9.6652 9.8764 10.2751 22.2104 22.7070 23.1958 23.4158 23.9781 24.1507 24.5706 24.9420 25.1504 26.1933 26.3089 26.5356 26.7723 26.9928 27.3426 27.7810 28.1104 28.3083 29.1422 29.4451 30.9007 31.1685 31.5149 31.7770 32.2127 32.3988 32.7921 33.0383 33.3851 33.6175 34.0276 35.6273 35.9739 37.7386 40.2894 46.9327 47.8185 48.0538 48.2926 48.3293 48.3851 48.4144 48.4745 48.6389 48.6994 48.7272 48.7496 48.7664 48.9257 48.9414 49.1032 49.2034 49.3628 49.4566 49.6240 50.8024 51.7029 52.3978 53.3825 53.6878 53.8806 54.3244 55.7166 67.8165 68.2594 68.8631 69.4923 69.8563 70.0978 71.5476 74.0920 74.5074 74.8627 75.2380 75.6207 75.7705 76.3484 687.4671 689.2624 691.0287 694.3960 695.1023 695.9215 696.7187 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.898245 0.475525 0.471006 0.462246 -0.913682 0.459078 -0.917058 0.458232 0.465902 0.455010 -0.914695 0.456791 -0.956764 0.450080 0.446808 -0.917331 0.464467 0.458626 -0.922526 0.457759 0.458773 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8982 0.5245 0.5290 0.5378 8.9137 0.5409 8.9171 0.5418 0.5341 0.5450 8.9147 0.5432 8.9568 0.5499 0.5532 8.9173 0.5355 0.5414 8.9225 0.5422 0.5412 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8982 0.4755 0.4710 0.4622 -0.9137 0.4591 -0.9171 0.4582 0.4659 0.4550 -0.9147 0.4568 -0.9568 0.4501 0.4468 -0.9173 0.4645 0.4586 -0.9225 0.4578 0.4588 1.6955 0.7997 0.7626 0.8098 1.6294 0.7737 1.6202 0.8176 0.8058 0.7774 1.6245 0.7757 1.5810 0.8236 0.8292 1.6290 0.8117 0.7740 1.6166 0.7747 0.8197 1.6955 0.7997 0.7626 0.8098 1.6294 0.7737 1.6202 0.8176 0.8058 0.7774 1.6245 0.7757 1.5810 0.8236 0.8292 1.6290 0.8117 0.7740 1.6166 0.7747 0.8197 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6161 0.7609 0.1396 0.1366 0.1813 0.6686 0.7744 0.1582 0.6677 0.6596 0.7772 0.1522 0.7769 0.1506 0.6720 0.6787 0.1813 0.6413 0.7741 0.1709 0.7753 0.6367 0 1 0 2 0 3 0 8 1 15 3 10 4 5 4 7 4 8 6 7 6 9 6 13 10 11 10 14 12 13 12 14 12 20 15 16 15 17 16 18 18 19 18 20 -0.006912671 -533.958271406598 0.98530 0.09572 1.08103 -0.36597 0.06767 -0.29831 1.83159 0.36589 2.19749 2.46709 6.27086 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 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.8303,.8148,1.6049;.9311,-.1722,1.6515;1.2959,1.1625,2.3724;1.553,1.2741,.0721;-1.7375,1.704,1.2995;-2.2718,1.2415,1.9523;-2.4241,.564,-1.0739;-2.1872,.9881,-.2182;-.8248,1.3801,1.4525;-2.7269,-.3147,-.8246;1.8569,1.4655,-.8403;1.512,2.3437,-1.0283;.0121,-.1825,-2.0989;-.8521,.1537,-1.7786;.6811,.3977,-1.6813;1.1268,-1.8273,1.6176;.7079,-2.0939,.7617;2.0699,-1.9506,1.4704;-.0132,-2.4756,-.7183;.5838,-3.0845,-1.1633;.0299,-1.641,-1.2496; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 382.2600864205 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.099e-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 0.005 sec Total time needed 0.011 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.8303,.8148,1.6049;.9311,-.1722,1.6515;1.2959,1.1625,2.3724;1.553,1.2741,.0721;-1.7375,1.704,1.2995;-2.2718,1.2415,1.9523;-2.4241,.564,-1.0739;-2.1872,.9881,-.2182;-.8248,1.3801,1.4525;-2.7269,-.3147,-.8246;1.8569,1.4655,-.8403;1.512,2.3437,-1.0283;.0121,-.1825,-2.0989;-.8521,.1537,-1.7786;.6811,.3977,-1.6813;1.1268,-1.8273,1.6176;.7079,-2.0939,.7617;2.0699,-1.9506,1.4704;-.0132,-2.4756,-.7183;.5838,-3.0845,-1.1633;.0299,-1.641,-1.2496; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1527 GEPOL Volume 819.4478 GEPOL Surface-area 674.0897 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00669307 382.26008642 -916.26677949 -1497.65143017 581.38465068 -0.06777611 -1064.70497661 530.69828354 2.00623407 35.000004583051 35.000004583051 70.000009166101 -35.085459866597 -3.126967282033 -38.212427148630 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3823 -530.0752 -530.0710 -530.0086 -529.9686 -529.9615 -529.6608 -30.5547 -30.1946 -30.1452 -30.0361 -29.7281 -29.6408 -29.3182 -16.1938 -15.9632 -15.8970 -15.8491 -15.7988 -15.7402 -15.5367 -13.1537 -12.8541 -12.6423 -12.2230 -12.0865 -11.8907 -11.5504 -10.2227 -10.0058 -9.9515 -9.9224 -9.8765 -9.8339 -9.6517 3.0597 4.3129 4.4063 4.7653 5.5137 5.5642 6.7835 7.9415 8.1010 8.6134 9.4208 9.6684 9.8787 10.2856 22.2079 22.7100 23.1954 23.4135 23.9868 24.1499 24.5784 24.9401 25.1459 26.1902 26.3070 26.5351 26.7655 26.9914 27.3474 27.7859 28.1102 28.3020 29.1372 29.4454 30.9083 31.1708 31.5172 31.7734 32.2099 32.4042 32.7865 33.0397 33.4031 33.6196 34.0338 35.6379 35.9758 37.7540 40.2899 46.9349 47.8227 48.0582 48.2943 48.3378 48.3864 48.4173 48.4777 48.6394 48.7001 48.7263 48.7479 48.7695 48.9250 48.9455 49.1018 49.2052 49.3631 49.4596 49.6295 50.8096 51.6978 52.3996 53.3773 53.6861 53.8917 54.3195 55.7233 67.8222 68.2617 68.8685 69.5003 69.8470 70.0994 71.5337 74.1057 74.5262 74.8653 75.2426 75.6229 75.8035 76.3842 687.4744 689.2700 691.0405 694.4082 695.1208 695.9362 696.7264 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.898414 0.475625 0.470969 0.462248 -0.913668 0.459113 -0.917219 0.458237 0.465877 0.454983 -0.914657 0.456791 -0.956669 0.450079 0.446859 -0.917254 0.464484 0.458679 -0.922469 0.457776 0.458632 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8984 0.5244 0.5290 0.5378 8.9137 0.5409 8.9172 0.5418 0.5341 0.5450 8.9147 0.5432 8.9567 0.5499 0.5531 8.9173 0.5355 0.5413 8.9225 0.5422 0.5414 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8984 0.4756 0.4710 0.4622 -0.9137 0.4591 -0.9172 0.4582 0.4659 0.4550 -0.9147 0.4568 -0.9567 0.4501 0.4469 -0.9173 0.4645 0.4587 -0.9225 0.4578 0.4586 1.6953 0.7996 0.7626 0.8098 1.6295 0.7737 1.6198 0.8176 0.8058 0.7774 1.6246 0.7757 1.5813 0.8236 0.8291 1.6291 0.8117 0.7739 1.6167 0.7747 0.8198 1.6953 0.7996 0.7626 0.8098 1.6295 0.7737 1.6198 0.8176 0.8058 0.7774 1.6246 0.7757 1.5813 0.8236 0.8291 1.6291 0.8117 0.7739 1.6167 0.7747 0.8198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6157 0.7610 0.1396 0.1367 0.1815 0.6686 0.7744 0.1584 0.6676 0.6594 0.7772 0.1520 0.7769 0.1506 0.6722 0.6786 0.1815 0.6411 0.7740 0.1711 0.7753 0.6367 0 1 0 2 0 3 0 8 1 15 3 10 4 5 4 7 4 8 6 7 6 9 6 13 10 11 10 14 12 13 12 14 12 20 15 16 15 17 16 18 18 19 18 20 -0.006914259 -533.958160126659 0.99815 0.09778 1.09593 -0.36721 0.06705 -0.30017 1.83752 0.36683 2.20436 2.47999 6.30364 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 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.8295,.8155,1.6077;.9305,-.1719,1.6545;1.2939,1.165,2.3751;1.5525,1.2682,.0725;-1.7362,1.7032,1.3008;-2.2727,1.2429,1.9531;-2.4237,.5645,-1.0713;-2.1862,.9893,-.216;-.825,1.3751,1.4535;-2.7266,-.3146,-.8238;1.8573,1.4581,-.8398;1.5127,2.3362,-1.0283;.0109,-.1838,-2.1039;-.8531,.1523,-1.7834;.6786,.398,-1.686;1.1276,-1.8241,1.618;.703,-2.09,.7649;2.0699,-1.9464,1.4661;-.0106,-2.4719,-.7195;.5867,-3.0813,-1.1646;.034,-1.6369,-1.25; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 382.3464148105 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.093e-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 0.012 sec Total time needed 0.017 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.8295,.8155,1.6077;.9305,-.1719,1.6545;1.2939,1.165,2.3751;1.5525,1.2682,.0725;-1.7362,1.7032,1.3008;-2.2727,1.2429,1.9531;-2.4237,.5645,-1.0713;-2.1862,.9893,-.216;-.825,1.3751,1.4535;-2.7266,-.3146,-.8238;1.8573,1.4581,-.8398;1.5127,2.3362,-1.0283;.0109,-.1838,-2.1039;-.8531,.1523,-1.7834;.6786,.398,-1.686;1.1276,-1.8241,1.618;.703,-2.09,.7649;2.0699,-1.9464,1.4661;-.0106,-2.4719,-.7195;.5867,-3.0813,-1.1646;.034,-1.6369,-1.25; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1528 GEPOL Volume 819.3581 GEPOL Surface-area 674.0492 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00681494 382.34641481 -916.35322975 -1497.82172909 581.46849934 -0.06766736 -1064.70686372 530.70004879 2.00623095 35.000004578033 35.000004578033 70.000009156066 -35.085421306960 -3.127019363105 -38.212440670065 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3782 -530.0815 -530.0717 -530.0089 -529.9782 -529.9661 -529.6638 -30.5554 -30.1952 -30.1438 -30.0398 -29.7253 -29.6420 -29.3204 -16.1994 -15.9650 -15.9008 -15.8556 -15.7966 -15.7435 -15.5351 -13.1532 -12.8560 -12.6431 -12.2251 -12.0820 -11.8934 -11.5506 -10.2222 -10.0094 -9.9491 -9.9231 -9.8763 -9.8344 -9.6538 3.0599 4.3133 4.4068 4.7660 5.5147 5.5632 6.7838 7.9459 8.1060 8.6115 9.4309 9.6670 9.8808 10.2912 22.2123 22.7167 23.1901 23.4077 23.9812 24.1440 24.5857 24.9338 25.1306 26.1870 26.3057 26.5360 26.7617 26.9960 27.3341 27.7825 28.1015 28.3040 29.1336 29.4496 30.9139 31.1672 31.5147 31.7869 32.2110 32.4022 32.7923 33.0557 33.4055 33.6243 34.0345 35.6339 35.9777 37.7556 40.2928 46.9422 47.8192 48.0625 48.2916 48.3472 48.3926 48.4171 48.4783 48.6361 48.6933 48.7284 48.7503 48.7691 48.9217 48.9397 49.1072 49.2004 49.3629 49.4568 49.6297 50.8131 51.6911 52.3947 53.3700 53.6780 53.8913 54.3104 55.7314 67.8253 68.2475 68.8624 69.5117 69.8578 70.0956 71.4993 74.1427 74.5549 74.8846 75.2639 75.5980 75.8276 76.3944 687.4760 689.2729 691.0450 694.4154 695.1192 695.9415 696.7282 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.898593 0.475819 0.470936 0.462187 -0.913778 0.459050 -0.917510 0.458233 0.465986 0.454956 -0.914569 0.456797 -0.956328 0.450026 0.446939 -0.917164 0.464483 0.458871 -0.922769 0.457746 0.458683 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8986 0.5242 0.5291 0.5378 8.9138 0.5410 8.9175 0.5418 0.5340 0.5450 8.9146 0.5432 8.9563 0.5500 0.5531 8.9172 0.5355 0.5411 8.9228 0.5423 0.5413 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8986 0.4758 0.4709 0.4622 -0.9138 0.4590 -0.9175 0.4582 0.4660 0.4550 -0.9146 0.4568 -0.9563 0.4500 0.4469 -0.9172 0.4645 0.4589 -0.9228 0.4577 0.4587 1.6951 0.7993 0.7627 0.8099 1.6294 0.7738 1.6193 0.8176 0.8058 0.7775 1.6247 0.7756 1.5819 0.8237 0.8290 1.6293 0.8118 0.7738 1.6163 0.7748 0.8198 1.6951 0.7993 0.7627 0.8099 1.6294 0.7738 1.6193 0.8176 0.8058 0.7775 1.6247 0.7756 1.5819 0.8237 0.8290 1.6293 0.8118 0.7738 1.6163 0.7748 0.8198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6151 0.7609 0.1396 0.1371 0.1818 0.6687 0.7744 0.1587 0.6672 0.6591 0.7771 0.1518 0.7769 0.1506 0.6725 0.6785 0.1819 0.6412 0.7738 0.1710 0.7753 0.6363 0 1 0 2 0 3 0 8 1 15 3 10 4 5 4 7 4 8 6 7 6 9 6 13 10 11 10 14 12 13 12 14 12 20 15 16 15 17 16 18 18 19 18 20 -0.006917628 -533.958260349159 0.98945 0.10037 1.08982 -0.36380 0.06652 -0.29728 1.83429 0.36742 2.20171 2.47459 6.28992 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 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.8281,.8171,1.6107;.9277,-.1708,1.657;1.2931,1.1668,2.3776;1.5531,1.2613,.0731;-1.7366,1.7011,1.3021;-2.2717,1.2404,1.9553;-2.4238,.5648,-1.069;-2.1858,.9897,-.2136;-.8239,1.3775,1.4565;-2.7264,-.3146,-.8227;1.8572,1.4493,-.8398;1.5126,2.3274,-1.0288;.0085,-.1837,-2.1101;-.8535,.154,-1.7862;.6783,.3946,-1.6906;1.1255,-1.8201,1.6179;.7065,-2.0854,.762;2.069,-1.9411,1.4725;-.0073,-2.4675,-.7215;.5877,-3.0786,-1.167;.035,-1.6347,-1.2559; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 382.4449076551 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.084e-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 0.005 sec Total time needed 0.010 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.8281,.8171,1.6107;.9277,-.1708,1.657;1.2931,1.1668,2.3776;1.5531,1.2613,.0731;-1.7366,1.7011,1.3021;-2.2717,1.2404,1.9553;-2.4238,.5648,-1.069;-2.1858,.9897,-.2136;-.8239,1.3775,1.4565;-2.7264,-.3146,-.8227;1.8572,1.4493,-.8398;1.5126,2.3274,-1.0288;.0085,-.1837,-2.1101;-.8535,.154,-1.7862;.6783,.3946,-1.6906;1.1255,-1.8201,1.6179;.7065,-2.0854,.762;2.069,-1.9411,1.4725;-.0073,-2.4675,-.7215;.5877,-3.0786,-1.167;.035,-1.6347,-1.2559; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1531 GEPOL Volume 819.1111 GEPOL Surface-area 673.7323 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00677955 382.44490766 -916.45168720 -1498.02234236 581.57065516 -0.06759924 -1064.70727559 530.70049604 2.00623004 35.000007415783 35.000007415783 70.000014831567 -35.085737817824 -3.127108084958 -38.212845902782 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3761 -530.0713 -530.0690 -530.0110 -529.9678 -529.9607 -529.6685 -30.5547 -30.1931 -30.1419 -30.0414 -29.7215 -29.6398 -29.3218 -16.2031 -15.9644 -15.8986 -15.8573 -15.7930 -15.7448 -15.5368 -13.1523 -12.8568 -12.6428 -12.2242 -12.0763 -11.8947 -11.5474 -10.2204 -10.0053 -9.9477 -9.9224 -9.8741 -9.8343 -9.6545 3.0620 4.3169 4.4095 4.7653 5.5168 5.5624 6.7871 7.9508 8.1117 8.6165 9.4382 9.6686 9.8821 10.3048 22.2076 22.7208 23.1881 23.4028 23.9837 24.1414 24.5920 24.9303 25.1235 26.1875 26.3061 26.5331 26.7525 26.9898 27.3327 27.7827 28.1000 28.3089 29.1374 29.4437 30.9170 31.1709 31.5146 31.7945 32.2067 32.4090 32.7973 33.0673 33.4211 33.6374 34.0426 35.6349 35.9681 37.7572 40.2873 46.9490 47.8237 48.0685 48.2929 48.3523 48.3972 48.4178 48.4814 48.6349 48.6928 48.7294 48.7516 48.7702 48.9218 48.9406 49.1084 49.1992 49.3614 49.4583 49.6310 50.8206 51.6857 52.3949 53.3621 53.6732 53.8907 54.3005 55.7345 67.8335 68.2670 68.8579 69.5255 69.8633 70.1095 71.4896 74.1569 74.5760 74.8870 75.2810 75.6091 75.8556 76.4293 687.4850 689.2795 691.0525 694.4275 695.1392 695.9616 696.7311 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.898841 0.475987 0.470925 0.462096 -0.913890 0.459063 -0.917820 0.458292 0.466046 0.454882 -0.914412 0.456824 -0.956101 0.449999 0.447002 -0.917107 0.464705 0.458894 -0.922872 0.457603 0.458726 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8988 0.5240 0.5291 0.5379 8.9139 0.5409 8.9178 0.5417 0.5340 0.5451 8.9144 0.5432 8.9561 0.5500 0.5530 8.9171 0.5353 0.5411 8.9229 0.5424 0.5413 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8988 0.4760 0.4709 0.4621 -0.9139 0.4591 -0.9178 0.4583 0.4660 0.4549 -0.9144 0.4568 -0.9561 0.4500 0.4470 -0.9171 0.4647 0.4589 -0.9229 0.4576 0.4587 1.6949 0.7990 0.7627 0.8101 1.6294 0.7738 1.6188 0.8176 0.8058 0.7776 1.6250 0.7756 1.5823 0.8237 0.8289 1.6295 0.8116 0.7738 1.6161 0.7749 0.8198 1.6949 0.7990 0.7627 0.8101 1.6294 0.7738 1.6188 0.8176 0.8058 0.7776 1.6250 0.7756 1.5823 0.8237 0.8289 1.6294 0.8116 0.7738 1.6161 0.7749 0.8198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6144 0.7609 0.1396 0.1375 0.1823 0.6688 0.7744 0.1590 0.6667 0.6588 0.7771 0.1516 0.7769 0.1507 0.6728 0.6783 0.1822 0.6409 0.7738 0.1711 0.7754 0.6359 0 1 0 2 0 3 0 8 1 15 3 10 4 5 4 7 4 8 6 7 6 9 6 13 10 11 10 14 12 13 12 14 12 20 15 16 15 17 16 18 18 19 18 20 -0.006919632 -533.958201252306 0.99748 0.10335 1.10083 -0.36245 0.06576 -0.29669 1.83804 0.36857 2.20661 2.48375 6.31318 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 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.8273,.8186,1.6126;.9298,-.1691,1.6594;1.2916,1.1701,2.3791;1.5522,1.256,.0729;-1.7365,1.7016,1.3049;-2.2718,1.2379,1.9558;-2.4231,.5665,-1.0672;-2.1851,.9889,-.2106;-.8238,1.3763,1.4574;-2.7268,-.313,-.8226;1.8566,1.4423,-.8404;1.5164,2.3222,-1.0291;.0068,-.184,-2.1134;-.8557,.1538,-1.7907;.6763,.3932,-1.6921;1.1235,-1.8166,1.6175;.7049,-2.0825,.7612;2.0669,-1.9401,1.4733;-.0059,-2.4678,-.7241;.5968,-3.0727,-1.1667;.0326,-1.6339,-1.2577; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 382.4799122483 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.080e-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 0.018 sec Total time needed 0.023 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.8273,.8186,1.6126;.9298,-.1691,1.6594;1.2916,1.1701,2.3791;1.5522,1.256,.0729;-1.7365,1.7016,1.3049;-2.2718,1.2379,1.9558;-2.4231,.5665,-1.0672;-2.1851,.9889,-.2106;-.8238,1.3763,1.4574;-2.7268,-.313,-.8226;1.8566,1.4423,-.8404;1.5164,2.3222,-1.0291;.0068,-.184,-2.1134;-.8557,.1538,-1.7907;.6763,.3932,-1.6921;1.1235,-1.8166,1.6175;.7049,-2.0825,.7612;2.0669,-1.9401,1.4733;-.0059,-2.4678,-.7241;.5968,-3.0727,-1.1667;.0326,-1.6339,-1.2577; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1532 GEPOL Volume 819.0997 GEPOL Surface-area 673.6918 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00681367 382.47991225 -916.48672592 -1498.08955029 581.60282437 -0.06766990 -1064.70662466 530.69981099 2.00623140 35.000009248847 35.000009248847 70.000018497693 -35.085626373104 -3.127136043302 -38.212762416406 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3748 -530.0816 -530.0626 -530.0106 -529.9740 -529.9619 -529.6663 -30.5557 -30.1927 -30.1426 -30.0413 -29.7214 -29.6397 -29.3219 -16.2051 -15.9612 -15.8976 -15.8582 -15.7892 -15.7438 -15.5381 -13.1536 -12.8589 -12.6418 -12.2256 -12.0798 -11.8958 -11.5480 -10.2193 -10.0085 -9.9457 -9.9229 -9.8747 -9.8354 -9.6528 3.0623 4.3157 4.4100 4.7651 5.5168 5.5661 6.7896 7.9533 8.1112 8.6145 9.4393 9.6699 9.8865 10.3051 22.1987 22.7177 23.1852 23.4019 23.9887 24.1399 24.5975 24.9263 25.1202 26.1870 26.3052 26.5321 26.7469 26.9942 27.3399 27.7891 28.1061 28.3091 29.1343 29.4438 30.9284 31.1728 31.5150 31.7901 32.2073 32.3985 32.7941 33.0696 33.4291 33.6393 34.0453 35.6387 35.9694 37.7732 40.2905 46.9510 47.8235 48.0687 48.2907 48.3522 48.3987 48.4143 48.4824 48.6363 48.6910 48.7291 48.7544 48.7716 48.9212 48.9392 49.1093 49.1952 49.3623 49.4548 49.6318 50.8239 51.6796 52.3892 53.3565 53.6689 53.8888 54.2916 55.7343 67.8388 68.2666 68.8526 69.5317 69.8756 70.1138 71.4936 74.1657 74.5861 74.8669 75.2933 75.6104 75.8577 76.4436 687.4863 689.2809 691.0559 694.4373 695.1439 695.9704 696.7320 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.899029 0.476220 0.470913 0.462060 -0.914046 0.459005 -0.917931 0.458290 0.466114 0.454844 -0.914304 0.456846 -0.956080 0.449957 0.447112 -0.917049 0.464742 0.459048 -0.922964 0.457552 0.458699 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8990 0.5238 0.5291 0.5379 8.9140 0.5410 8.9179 0.5417 0.5339 0.5452 8.9143 0.5432 8.9561 0.5500 0.5529 8.9170 0.5353 0.5410 8.9230 0.5424 0.5413 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8990 0.4762 0.4709 0.4621 -0.9140 0.4590 -0.9179 0.4583 0.4661 0.4548 -0.9143 0.4568 -0.9561 0.4500 0.4471 -0.9170 0.4647 0.4590 -0.9230 0.4576 0.4587 1.6947 0.7987 0.7628 0.8101 1.6292 0.7738 1.6186 0.8177 0.8057 0.7776 1.6252 0.7756 1.5825 0.8237 0.8288 1.6296 0.8115 0.7736 1.6160 0.7749 0.8198 1.6947 0.7987 0.7628 0.8101 1.6292 0.7738 1.6186 0.8177 0.8057 0.7776 1.6252 0.7756 1.5825 0.8237 0.8288 1.6296 0.8115 0.7736 1.6160 0.7749 0.8198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6138 0.7609 0.1397 0.1378 0.1826 0.6688 0.7744 0.1591 0.6664 0.6587 0.7772 0.1514 0.7769 0.1510 0.6730 0.6780 0.1825 0.6409 0.7736 0.1711 0.7755 0.6357 0 1 0 2 0 3 0 8 1 15 3 10 4 5 4 7 4 8 6 7 6 9 6 13 10 11 10 14 12 13 12 14 12 20 15 16 15 17 16 18 18 19 18 20 -0.006920909 -533.958219044677 1.00454 0.10620 1.11074 -0.36112 0.06526 -0.29585 1.83933 0.36942 2.20875 2.48995 6.32895 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 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.8273,.8186,1.6126;.9298,-.1691,1.6594;1.2916,1.1701,2.3791;1.5522,1.256,.0729;-1.7365,1.7016,1.3049;-2.2718,1.2379,1.9558;-2.4231,.5665,-1.0672;-2.1851,.9889,-.2106;-.8238,1.3763,1.4574;-2.7268,-.313,-.8226;1.8566,1.4423,-.8404;1.5164,2.3222,-1.0291;.0068,-.184,-2.1134;-.8557,.1538,-1.7907;.6763,.3932,-1.6921;1.1235,-1.8166,1.6175;.7049,-2.0825,.7612;2.0669,-1.9401,1.4733;-.0059,-2.4678,-.7241;.5968,-3.0727,-1.1667;.0326,-1.6339,-1.2577; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 382.4799122483 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.080e-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 0.015 sec Total time needed 0.020 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.8273,.8186,1.6126;.9298,-.1691,1.6594;1.2916,1.1701,2.3791;1.5522,1.256,.0729;-1.7365,1.7016,1.3049;-2.2718,1.2379,1.9558;-2.4231,.5665,-1.0672;-2.1851,.9889,-.2106;-.8238,1.3763,1.4574;-2.7268,-.313,-.8226;1.8566,1.4423,-.8404;1.5164,2.3222,-1.0291;.0068,-.184,-2.1134;-.8557,.1538,-1.7907;.6763,.3932,-1.6921;1.1235,-1.8166,1.6175;.7049,-2.0825,.7612;2.0669,-1.9401,1.4733;-.0059,-2.4678,-.7241;.5968,-3.0727,-1.1667;.0326,-1.6339,-1.2577; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1532 GEPOL Volume 819.0997 GEPOL Surface-area 673.6918 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00685138 382.47991225 -916.48676363 -1498.08966233 581.60289869 -0.06766619 -1064.70676512 530.69991374 2.00623128 35.000009227961 35.000009227961 70.000018455921 -35.085569889631 -3.127136900008 -38.212706789639 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3773 -530.0769 -530.0737 -530.0138 -529.9675 -529.9600 -529.6676 -30.5564 -30.1932 -30.1418 -30.0426 -29.7213 -29.6400 -29.3220 -16.2059 -15.9638 -15.8967 -15.8573 -15.7903 -15.7425 -15.5383 -13.1543 -12.8588 -12.6421 -12.2262 -12.0795 -11.8959 -11.5487 -10.2202 -10.0083 -9.9478 -9.9228 -9.8740 -9.8347 -9.6529 3.0622 4.3158 4.4103 4.7645 5.5164 5.5665 6.7896 7.9526 8.1112 8.6143 9.4385 9.6697 9.8862 10.3053 22.1986 22.7177 23.1848 23.4013 23.9895 24.1395 24.5971 24.9263 25.1203 26.1874 26.3050 26.5311 26.7467 26.9930 27.3406 27.7890 28.1060 28.3093 29.1336 29.4438 30.9274 31.1720 31.5150 31.7899 32.2066 32.3996 32.7930 33.0695 33.4290 33.6399 34.0442 35.6385 35.9695 37.7731 40.2902 46.9503 47.8229 48.0682 48.2905 48.3528 48.3975 48.4150 48.4821 48.6355 48.6916 48.7287 48.7527 48.7722 48.9210 48.9401 49.1087 49.1954 49.3611 49.4551 49.6321 50.8236 51.6797 52.3889 53.3563 53.6682 53.8891 54.2916 55.7338 67.8383 68.2671 68.8520 69.5309 69.8756 70.1142 71.4934 74.1647 74.5849 74.8674 75.2930 75.6100 75.8584 76.4437 687.4854 689.2798 691.0560 694.4353 695.1438 695.9697 696.7324 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.899117 0.476318 0.470937 0.462040 -0.914150 0.459009 -0.917956 0.458242 0.466191 0.454841 -0.914309 0.456877 -0.956084 0.449966 0.447168 -0.917052 0.464713 0.459111 -0.922915 0.457479 0.458694 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8991 0.5237 0.5291 0.5380 8.9141 0.5410 8.9180 0.5418 0.5338 0.5452 8.9143 0.5431 8.9561 0.5500 0.5528 8.9171 0.5353 0.5409 8.9229 0.5425 0.5413 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8991 0.4763 0.4709 0.4620 -0.9141 0.4590 -0.9180 0.4582 0.4662 0.4548 -0.9143 0.4569 -0.9561 0.4500 0.4472 -0.9171 0.4647 0.4591 -0.9229 0.4575 0.4587 1.6947 0.7986 0.7627 0.8102 1.6291 0.7738 1.6185 0.8177 0.8057 0.7776 1.6252 0.7755 1.5825 0.8237 0.8287 1.6296 0.8116 0.7736 1.6160 0.7750 0.8198 1.6947 0.7986 0.7627 0.8102 1.6291 0.7738 1.6185 0.8177 0.8057 0.7776 1.6252 0.7755 1.5825 0.8237 0.8287 1.6296 0.8116 0.7736 1.6160 0.7750 0.8198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6136 0.7609 0.1398 0.1379 0.1826 0.6688 0.7744 0.1592 0.6662 0.6587 0.7772 0.1513 0.7768 0.1510 0.6730 0.6779 0.1825 0.6409 0.7736 0.1711 0.7755 0.6357 0 1 0 2 0 3 0 8 1 15 3 10 4 5 4 7 4 8 6 7 6 9 6 13 10 11 10 14 12 13 12 14 12 20 15 16 15 17 16 18 18 19 18 20 -0.006920909 -533.958256753462 1.00454 0.10689 1.11143 -0.36112 0.06511 -0.29601 1.83933 0.36957 2.20890 2.49041 6.33012