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:-.7779,.9488,-1.7306;-.3894,1.3271,-.9194;-1.6729,.6811,-1.4442;2.5591,-.1096,.7588;-1.333,-.5451,1.4261;-.8972,-1.2269,.9051;-3.1914,.1388,-.5255;-2.628,-.1309,.229;-.7715,.246,1.2892;-3.5475,.9918,-.2611;2.7742,.848,.8609;3.1381,1.1052,.0077;.4319,-1.4786,-1.6596;-.2946,-2.0975,-1.52;-.0017,-.5939,-1.6981;1.9797,-1.7177,.5539;1.4118,-1.6313,-.2474;1.3548,-1.8063,1.281;.2258,1.6472,.7695;1.1874,1.4232,.8309;.1146,2.4945,1.2111; 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 387.5667809204 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 3.263e-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:-.7779,.9488,-1.7306;-.3894,1.3271,-.9194;-1.6729,.6811,-1.4442;2.5591,-.1096,.7588;-1.333,-.5451,1.4261;-.8972,-1.2269,.9051;-3.1914,.1388,-.5255;-2.628,-.1309,.229;-.7715,.246,1.2892;-3.5475,.9918,-.2611;2.7742,.848,.8609;3.1381,1.1052,.0077;.4319,-1.4786,-1.6596;-.2946,-2.0975,-1.52;-.0017,-.5939,-1.6981;1.9797,-1.7177,.5539;1.4118,-1.6313,-.2474;1.3548,-1.8063,1.281;.2258,1.6472,.7695;1.1874,1.4232,.8309;.1146,2.4945,1.2111; 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 1533 GEPOL Volume 825.1244 GEPOL Surface-area 680.9764 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00695474 387.56678092 -921.57373566 -1507.18162291 585.60788725 -0.07220738 -1064.67935861 530.67240387 2.00628363 35.000013503545 35.000013503545 70.000027007090 -35.078118569989 -3.124700682691 -38.202819252680 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 -530.2751 -530.1195 -530.0919 -530.0694 -530.0634 -530.0234 -529.8384 -30.5205 -30.2414 -30.1799 -29.9811 -29.8684 -29.6216 -29.4901 -16.1784 -15.9208 -15.8856 -15.8172 -15.7826 -15.7603 -15.5795 -13.2595 -12.8879 -12.5258 -12.2658 -12.2070 -11.8850 -11.5888 -10.2000 -10.0638 -10.0335 -9.9627 -9.9084 -9.8428 -9.7788 2.5762 4.2138 4.3649 5.1114 5.1701 6.5447 6.6589 7.9158 8.2048 8.5066 9.0000 9.2413 9.7169 9.9310 22.3735 22.4697 22.7961 23.4107 24.0065 24.1652 24.7199 24.8354 25.3951 25.5906 25.9023 26.2725 26.7169 27.1321 27.4005 28.0161 28.3595 28.5708 28.8542 29.6453 30.1945 31.0603 31.5366 31.8641 32.0022 32.6758 33.2587 33.5268 33.9563 34.1741 34.4962 36.1072 37.5006 37.6229 39.0682 47.1186 47.5027 47.9674 48.1614 48.3471 48.4055 48.4359 48.4872 48.5536 48.6552 48.7311 48.7926 48.8505 48.8849 48.9629 49.1294 49.3341 49.3995 49.4774 49.5683 50.7799 51.2856 52.0087 53.5097 53.7579 54.1826 54.9166 55.5955 67.8818 67.9979 68.4179 68.7776 69.2121 69.8280 70.0616 73.8064 74.2601 74.3431 74.6559 74.9447 75.6188 75.7212 687.4576 688.4089 691.5294 692.9724 695.3857 695.7346 696.4112 -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 -0.940307 0.453613 0.443831 0.462541 -0.913180 0.453614 -0.912949 0.452817 0.459595 0.456668 -0.914291 0.459832 -0.916465 0.458680 0.457304 -0.918091 0.461804 0.458301 -0.901847 0.469441 0.469089 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 8.9403 0.5464 0.5562 0.5375 8.9132 0.5464 8.9129 0.5472 0.5404 0.5433 8.9143 0.5402 8.9165 0.5413 0.5427 8.9181 0.5382 0.5417 8.9018 0.5306 0.5309 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 -0.9403 0.4536 0.4438 0.4625 -0.9132 0.4536 -0.9129 0.4528 0.4596 0.4567 -0.9143 0.4598 -0.9165 0.4587 0.4573 -0.9181 0.4618 0.4583 -0.9018 0.4694 0.4691 1.6043 0.8165 0.8297 0.8123 1.6277 0.7883 1.6215 0.8206 0.8135 0.7760 1.6320 0.7729 1.6260 0.7741 0.8216 1.6257 0.8144 0.7782 1.6820 0.8061 0.7651 1.6043 0.8165 0.8297 0.8123 1.6277 0.7883 1.6215 0.8206 0.8135 0.7760 1.6320 0.7729 1.6260 0.7741 0.8216 1.6257 0.8144 0.7782 1.6820 0.8061 0.7651 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6928 0.6906 0.1729 0.1220 0.1392 0.6500 0.1630 0.7642 0.1433 0.6782 0.6764 0.7774 0.1317 0.7738 0.1767 0.7734 0.6484 0.1591 0.6530 0.7687 0.6264 0.7627 0 1 0 2 0 14 1 18 2 6 3 10 3 15 4 5 4 7 4 8 6 7 6 9 8 18 10 11 10 19 12 13 12 14 12 16 15 16 15 17 18 19 18 20 -0.007546987 -533.958438165953 -0.54580 0.11900 -0.42679 0.82390 0.07189 0.89580 0.85981 0.15625 1.01606 1.42020 3.60987 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:-.7771,.949,-1.7322;-.3883,1.3265,-.9206;-1.6726,.6834,-1.4461;2.5593,-.1101,.7552;-1.3332,-.5448,1.4247;-.8934,-1.2281,.9084;-3.1892,.139,-.5275;-2.6277,-.1332,.2275;-.7729,.2466,1.2876;-3.5497,.9897,-.2595;2.7735,.847,.8619;3.1397,1.1079,.0108;.429,-1.4823,-1.6611;-.3005,-2.0917,-1.5094;.0042,-.5924,-1.696;1.9792,-1.7171,.5515;1.4101,-1.6294,-.2486;1.356,-1.8086,1.2792;.2253,1.6469,.7687;1.1866,1.4216,.8322;.1141,2.4941,1.2104; 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 387.6082898167 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 3.261e-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 0.019 sec Total time needed 0.024 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:-.7771,.949,-1.7322;-.3883,1.3265,-.9206;-1.6726,.6834,-1.4461;2.5593,-.1101,.7552;-1.3332,-.5448,1.4247;-.8934,-1.2281,.9084;-3.1892,.139,-.5275;-2.6277,-.1332,.2275;-.7729,.2466,1.2876;-3.5497,.9897,-.2595;2.7735,.847,.8619;3.1397,1.1079,.0108;.429,-1.4823,-1.6611;-.3005,-2.0917,-1.5094;.0042,-.5924,-1.696;1.9792,-1.7171,.5515;1.4101,-1.6294,-.2486;1.356,-1.8086,1.2792;.2253,1.6469,.7687;1.1866,1.4216,.8322;.1141,2.4941,1.2104; 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 825.0622 GEPOL Surface-area 680.8266 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00696048 387.60828982 -921.61525029 -1507.25721993 585.64196964 -0.07237632 -1064.68204899 530.67508851 2.00627855 35.000012998860 35.000012998860 70.000025997719 -35.078559176559 -3.124749187201 -38.203308363760 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 -530.2753 -530.1194 -530.0907 -530.0696 -530.0561 -530.0235 -529.8369 -30.5212 -30.2424 -30.1824 -29.9815 -29.8670 -29.6234 -29.4909 -16.1783 -15.9200 -15.8847 -15.8193 -15.7881 -15.7629 -15.5766 -13.2604 -12.8865 -12.5283 -12.2648 -12.2052 -11.8896 -11.5877 -10.2003 -10.0644 -10.0336 -9.9614 -9.9084 -9.8411 -9.7778 2.5734 4.2118 4.3644 5.1107 5.1861 6.5410 6.6698 7.9165 8.2196 8.5116 9.0026 9.2462 9.7127 9.9302 22.3740 22.4677 22.8041 23.4042 24.0069 24.1599 24.7165 24.8356 25.3982 25.5920 25.9099 26.2811 26.7165 27.1278 27.4052 28.0177 28.3608 28.5792 28.8674 29.6475 30.2016 31.0501 31.5433 31.8629 31.9986 32.6787 33.2604 33.5349 33.9550 34.1757 34.4908 36.1088 37.5067 37.6265 39.0643 47.1249 47.4986 47.9698 48.1615 48.3455 48.4051 48.4324 48.4873 48.5527 48.6522 48.7270 48.7922 48.8515 48.8847 48.9625 49.1350 49.3307 49.3941 49.4757 49.5661 50.7847 51.2939 52.0139 53.5041 53.7586 54.1869 54.9283 55.5861 67.8764 67.9917 68.4060 68.7981 69.2217 69.8414 70.0737 73.8191 74.2743 74.3650 74.6458 74.9685 75.5630 75.7203 687.4666 688.4061 691.5339 692.9692 695.3936 695.7493 696.4049 -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 -0.940431 0.453617 0.443856 0.462657 -0.913267 0.453695 -0.912993 0.452923 0.459603 0.456653 -0.914359 0.459797 -0.916405 0.458728 0.457153 -0.918089 0.461790 0.458405 -0.901856 0.469435 0.469089 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 8.9404 0.5464 0.5561 0.5373 8.9133 0.5463 8.9130 0.5471 0.5404 0.5433 8.9144 0.5402 8.9164 0.5413 0.5428 8.9181 0.5382 0.5416 8.9019 0.5306 0.5309 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 -0.9404 0.4536 0.4439 0.4627 -0.9133 0.4537 -0.9130 0.4529 0.4596 0.4567 -0.9144 0.4598 -0.9164 0.4587 0.4572 -0.9181 0.4618 0.4584 -0.9019 0.4694 0.4691 1.6042 0.8164 0.8297 0.8121 1.6276 0.7883 1.6216 0.8205 0.8136 0.7760 1.6319 0.7729 1.6262 0.7741 0.8218 1.6257 0.8145 0.7781 1.6820 0.8061 0.7651 1.6042 0.8164 0.8297 0.8121 1.6276 0.7883 1.6216 0.8205 0.8136 0.7760 1.6319 0.7729 1.6262 0.7741 0.8218 1.6257 0.8145 0.7781 1.6820 0.8061 0.7651 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.6927 0.6907 0.1727 0.1220 0.1392 0.6498 0.1630 0.7641 0.1433 0.6781 0.6762 0.7775 0.1318 0.7738 0.1767 0.7732 0.6486 0.1592 0.6529 0.7687 0.6263 0.7627 0 1 0 2 0 14 1 18 2 6 3 10 3 15 4 5 4 7 4 8 6 7 6 9 8 18 10 11 10 19 12 13 12 14 12 16 15 16 15 17 18 19 18 20 -0.007550014 -533.958437097206 -0.54130 0.11852 -0.42278 0.83294 0.07070 0.90364 0.88156 0.15788 1.03944 1.44075 3.66209 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:-.7761,.9525,-1.733;-.3874,1.3282,-.9206;-1.6713,.6853,-1.4471;2.5591,-.1097,.7579;-1.3329,-.5458,1.4243;-.8921,-1.2301,.91;-3.1878,.1382,-.5288;-2.625,-.1332,.2256;-.7728,.2454,1.2866;-3.5496,.9883,-.2605;2.7734,.8477,.8623;3.1402,1.1067,.0109;.4258,-1.4805,-1.6571;-.3008,-2.0919,-1.5053;-.0035,-.5931,-1.6979;1.9799,-1.7155,.5504;1.4099,-1.6303,-.249;1.358,-1.8098,1.2787;.2249,1.6461,.769;1.1867,1.4218,.8305;.1138,2.4935,1.2104; 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 387.6911840240 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 3.259e-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:-.7761,.9525,-1.733;-.3874,1.3282,-.9206;-1.6713,.6853,-1.4471;2.5591,-.1097,.7579;-1.3329,-.5458,1.4243;-.8921,-1.2301,.91;-3.1878,.1382,-.5288;-2.625,-.1332,.2256;-.7728,.2454,1.2866;-3.5496,.9883,-.2605;2.7734,.8477,.8623;3.1402,1.1067,.0109;.4258,-1.4805,-1.6571;-.3008,-2.0919,-1.5053;-.0035,-.5931,-1.6979;1.9799,-1.7155,.5504;1.4099,-1.6303,-.249;1.358,-1.8098,1.2787;.2249,1.6461,.769;1.1867,1.4218,.8305;.1138,2.4935,1.2104; 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 824.9739 GEPOL Surface-area 680.7076 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00699562 387.69118402 -921.69817964 -1507.42748895 585.72930931 -0.07226636 -1064.68495007 530.67795445 2.00627319 35.000011440979 35.000011440979 70.000022881957 -35.078854039957 -3.124808164411 -38.203662204367 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 -530.2758 -530.1191 -530.0899 -530.0681 -530.0639 -530.0207 -529.8357 -30.5224 -30.2429 -30.1865 -29.9828 -29.8664 -29.6244 -29.4924 -16.1789 -15.9235 -15.8890 -15.8203 -15.7908 -15.7630 -15.5764 -13.2604 -12.8912 -12.5278 -12.2635 -12.2075 -11.8860 -11.5879 -10.2001 -10.0647 -10.0327 -9.9663 -9.9068 -9.8417 -9.7782 2.5761 4.2131 4.3638 5.1110 5.1918 6.5405 6.6713 7.9200 8.2294 8.5132 9.0046 9.2491 9.7164 9.9376 22.3665 22.4646 22.8049 23.4037 24.0091 24.1618 24.7187 24.8381 25.3980 25.5926 25.9054 26.2803 26.7162 27.1275 27.4072 28.0206 28.3615 28.5870 28.8678 29.6513 30.2032 31.0431 31.5460 31.8700 32.0043 32.6829 33.2616 33.5412 33.9654 34.1684 34.4883 36.1134 37.5147 37.6318 39.0656 47.1216 47.5043 47.9695 48.1609 48.3443 48.4048 48.4324 48.4876 48.5524 48.6527 48.7270 48.7916 48.8525 48.8809 48.9646 49.1328 49.3331 49.3958 49.4771 49.5669 50.7777 51.2954 52.0090 53.5106 53.7555 54.1850 54.9159 55.5951 67.8863 68.0232 68.4152 68.7945 69.2320 69.8632 70.0756 73.8178 74.2716 74.3553 74.6668 74.9726 75.6245 75.7381 687.4661 688.4127 691.5422 692.9869 695.3922 695.7504 696.4139 -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 -0.940385 0.453585 0.443874 0.462672 -0.913285 0.453665 -0.913072 0.452921 0.459637 0.456627 -0.914414 0.459804 -0.916391 0.458755 0.457169 -0.918123 0.461847 0.458415 -0.901857 0.469459 0.469097 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 8.9404 0.5464 0.5561 0.5373 8.9133 0.5463 8.9131 0.5471 0.5404 0.5434 8.9144 0.5402 8.9164 0.5412 0.5428 8.9181 0.5382 0.5416 8.9019 0.5305 0.5309 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 -0.9404 0.4536 0.4439 0.4627 -0.9133 0.4537 -0.9131 0.4529 0.4596 0.4566 -0.9144 0.4598 -0.9164 0.4588 0.4572 -0.9181 0.4618 0.4584 -0.9019 0.4695 0.4691 1.6042 0.8165 0.8297 0.8121 1.6276 0.7883 1.6214 0.8206 0.8135 0.7761 1.6318 0.7729 1.6263 0.7740 0.8218 1.6257 0.8145 0.7780 1.6820 0.8061 0.7651 1.6042 0.8165 0.8297 0.8121 1.6276 0.7883 1.6214 0.8206 0.8135 0.7761 1.6318 0.7729 1.6263 0.7740 0.8218 1.6257 0.8145 0.7780 1.6820 0.8061 0.7651 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6927 0.6907 0.1729 0.1221 0.1392 0.6497 0.1631 0.7641 0.1435 0.6781 0.6761 0.7775 0.1318 0.7738 0.1768 0.7732 0.6485 0.1593 0.6528 0.7687 0.6263 0.7627 0 1 0 2 0 14 1 18 2 6 3 10 3 15 4 5 4 7 4 8 6 7 6 9 8 18 10 11 10 19 12 13 12 14 12 16 15 16 15 17 18 19 18 20 -0.007551799 -533.958457234584 -0.54057 0.11908 -0.42148 0.82064 0.06974 0.89038 0.87915 0.15742 1.03656 1.43000 3.63476 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:-.7752,.953,-1.7339;-.3872,1.3303,-.9218;-1.6708,.6867,-1.4482;2.5592,-.1102,.7559;-1.3325,-.5465,1.4241;-.8919,-1.2311,.9102;-3.1866,.1372,-.5299;-2.6239,-.1349,.2245;-.7724,.2446,1.2861;-3.5482,.9872,-.2611;2.7732,.8471,.863;3.1401,1.1088,.0125;.4228,-1.4814,-1.6557;-.3064,-2.0895,-1.5009;-.0026,-.5921,-1.6947;1.9807,-1.7164,.5493;1.4101,-1.63,-.2497;1.3594,-1.8088,1.2783;.2249,1.6459,.7678;1.1863,1.4208,.8318;.1133,2.4931,1.2095; 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 387.7214072186 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 3.259e-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 0.014 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:-.7752,.953,-1.7339;-.3872,1.3303,-.9218;-1.6708,.6867,-1.4482;2.5592,-.1102,.7559;-1.3325,-.5465,1.4241;-.8919,-1.2311,.9102;-3.1866,.1372,-.5299;-2.6239,-.1349,.2245;-.7724,.2446,1.2861;-3.5482,.9872,-.2611;2.7732,.8471,.863;3.1401,1.1088,.0125;.4228,-1.4814,-1.6557;-.3064,-2.0895,-1.5009;-.0026,-.5921,-1.6947;1.9807,-1.7164,.5493;1.4101,-1.63,-.2497;1.3594,-1.8088,1.2783;.2249,1.6459,.7678;1.1863,1.4208,.8318;.1133,2.4931,1.2095; 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 824.9973 GEPOL Surface-area 680.7308 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00694968 387.72140722 -921.72835690 -1507.48255970 585.75420280 -0.07236187 -1064.68321330 530.67626363 2.00627630 35.000011919227 35.000011919227 70.000023838455 -35.078878107826 -3.124811836579 -38.203689944405 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 -530.2747 -530.1199 -530.0874 -530.0645 -530.0457 -530.0261 -529.8392 -30.5216 -30.2423 -30.1833 -29.9822 -29.8666 -29.6223 -29.4911 -16.1782 -15.9229 -15.8873 -15.8186 -15.7872 -15.7636 -15.5776 -13.2597 -12.8880 -12.5279 -12.2639 -12.2070 -11.8855 -11.5877 -10.2001 -10.0627 -10.0332 -9.9607 -9.9068 -9.8416 -9.7783 2.5753 4.2123 4.3634 5.1114 5.1967 6.5376 6.6752 7.9185 8.2328 8.5127 9.0043 9.2465 9.7187 9.9376 22.3673 22.4665 22.8066 23.4032 24.0091 24.1611 24.7154 24.8376 25.3988 25.5935 25.9077 26.2833 26.7133 27.1265 27.4111 28.0176 28.3601 28.5898 28.8726 29.6502 30.2080 31.0415 31.5493 31.8662 32.0042 32.6828 33.2623 33.5419 33.9700 34.1739 34.4896 36.1186 37.5118 37.6431 39.0638 47.1223 47.5062 47.9710 48.1616 48.3452 48.4056 48.4342 48.4877 48.5532 48.6537 48.7276 48.7938 48.8518 48.8833 48.9637 49.1346 49.3334 49.3967 49.4777 49.5694 50.7700 51.2935 52.0105 53.5082 53.7551 54.1837 54.9177 55.5935 67.8877 68.0140 68.4119 68.8002 69.2290 69.8608 70.0694 73.8239 74.2692 74.3591 74.6687 74.9698 75.6124 75.7334 687.4661 688.4166 691.5434 692.9865 695.3980 695.7554 696.4148 -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 -0.940381 0.453605 0.443881 0.462724 -0.913292 0.453670 -0.913112 0.452907 0.459658 0.456627 -0.914436 0.459773 -0.916298 0.458818 0.457018 -0.918149 0.461881 0.458420 -0.901850 0.469451 0.469087 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 8.9404 0.5464 0.5561 0.5373 8.9133 0.5463 8.9131 0.5471 0.5403 0.5434 8.9144 0.5402 8.9163 0.5412 0.5430 8.9181 0.5381 0.5416 8.9018 0.5305 0.5309 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 -0.9404 0.4536 0.4439 0.4627 -0.9133 0.4537 -0.9131 0.4529 0.4597 0.4566 -0.9144 0.4598 -0.9163 0.4588 0.4570 -0.9181 0.4619 0.4584 -0.9018 0.4695 0.4691 1.6043 0.8165 0.8296 0.8121 1.6276 0.7884 1.6213 0.8206 0.8135 0.7761 1.6318 0.7729 1.6264 0.7740 0.8219 1.6257 0.8144 0.7780 1.6820 0.8061 0.7651 1.6043 0.8165 0.8296 0.8121 1.6276 0.7884 1.6213 0.8206 0.8135 0.7761 1.6318 0.7729 1.6264 0.7740 0.8219 1.6257 0.8144 0.7780 1.6820 0.8061 0.7651 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6926 0.6907 0.1729 0.1221 0.1391 0.6496 0.1632 0.7641 0.1435 0.6780 0.6761 0.7775 0.1318 0.7739 0.1768 0.7731 0.6486 0.1594 0.6527 0.7687 0.6262 0.7627 0 1 0 2 0 14 1 18 2 6 3 10 3 15 4 5 4 7 4 8 6 7 6 9 8 18 10 11 10 19 12 13 12 14 12 16 15 16 15 17 18 19 18 20 -0.007554434 -533.958405073307 -0.54060 0.11908 -0.42152 0.82999 0.06988 0.89987 0.88483 0.15779 1.04262 1.44032 3.66100 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:-.7742,.9568,-1.7361;-.3849,1.3304,-.9228;-1.6697,.6907,-1.4504;2.5588,-.1097,.7576;-1.3328,-.548,1.4228;-.889,-1.2335,.9128;-3.1831,.1363,-.5332;-2.6221,-.1375,.2218;-.7725,.2433,1.2861;-3.5482,.9838,-.2616;2.7725,.8478,.8636;3.1411,1.1083,.0135;.4171,-1.4819,-1.6529;-.3147,-2.086,-1.4916;-.0034,-.5902,-1.692;1.9822,-1.7152,.5472;1.4094,-1.627,-.2503;1.3627,-1.813,1.2772;.2241,1.6448,.7678;1.1861,1.4212,.8289;.1128,2.4925,1.2087; 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 387.7920017679 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 3.258e-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 0.014 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:-.7742,.9568,-1.7361;-.3849,1.3304,-.9228;-1.6697,.6907,-1.4504;2.5588,-.1097,.7576;-1.3328,-.548,1.4228;-.889,-1.2335,.9128;-3.1831,.1363,-.5332;-2.6221,-.1375,.2218;-.7725,.2433,1.2861;-3.5482,.9838,-.2616;2.7725,.8478,.8636;3.1411,1.1083,.0135;.4171,-1.4819,-1.6529;-.3147,-2.086,-1.4916;-.0034,-.5902,-1.692;1.9822,-1.7152,.5472;1.4094,-1.627,-.2503;1.3627,-1.813,1.2772;.2241,1.6448,.7678;1.1861,1.4212,.8289;.1128,2.4925,1.2087; 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 824.9588 GEPOL Surface-area 680.6493 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00698724 387.79200177 -921.79898901 -1507.62467895 585.82568994 -0.07241296 -1064.68223122 530.67524397 2.00627831 35.000012093786 35.000012093786 70.000024187572 -35.078669450123 -3.124825397611 -38.203494847735 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 -530.2766 -530.1193 -530.0898 -530.0664 -530.0604 -530.0216 -529.8305 -30.5218 -30.2417 -30.1832 -29.9812 -29.8656 -29.6216 -29.4886 -16.1792 -15.9208 -15.8866 -15.8191 -15.7875 -15.7645 -15.5743 -13.2608 -12.8896 -12.5276 -12.2629 -12.2076 -11.8853 -11.5872 -10.1994 -10.0640 -10.0334 -9.9620 -9.9060 -9.8399 -9.7761 2.5732 4.2096 4.3643 5.1116 5.1992 6.5335 6.6809 7.9169 8.2402 8.5172 9.0057 9.2494 9.7192 9.9365 22.3654 22.4654 22.8067 23.3978 24.0098 24.1611 24.7150 24.8357 25.3964 25.5890 25.9088 26.2832 26.7122 27.1276 27.4130 28.0185 28.3630 28.6013 28.8790 29.6530 30.2080 31.0338 31.5508 31.8656 32.0031 32.6847 33.2622 33.5383 33.9695 34.1702 34.4833 36.1281 37.5182 37.6514 39.0725 47.1233 47.5105 47.9718 48.1622 48.3444 48.4066 48.4334 48.4878 48.5504 48.6521 48.7276 48.7945 48.8538 48.8832 48.9653 49.1370 49.3324 49.3936 49.4808 49.5715 50.7605 51.2965 52.0172 53.5008 53.7542 54.1869 54.9192 55.5893 67.8846 67.9985 68.4169 68.7979 69.2344 69.8470 70.0742 73.8421 74.2750 74.3667 74.6646 74.9811 75.5781 75.7393 687.4695 688.4107 691.5448 692.9939 695.4041 695.7562 696.4176 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 -0.940490 0.453601 0.443860 0.462735 -0.913320 0.453677 -0.913119 0.452913 0.459658 0.456607 -0.914490 0.459790 -0.916259 0.458973 0.456918 -0.918163 0.461934 0.458465 -0.901868 0.469481 0.469097 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 8.9405 0.5464 0.5561 0.5373 8.9133 0.5463 8.9131 0.5471 0.5403 0.5434 8.9145 0.5402 8.9163 0.5410 0.5431 8.9182 0.5381 0.5415 8.9019 0.5305 0.5309 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 -0.9405 0.4536 0.4439 0.4627 -0.9133 0.4537 -0.9131 0.4529 0.4597 0.4566 -0.9145 0.4598 -0.9163 0.4590 0.4569 -0.9182 0.4619 0.4585 -0.9019 0.4695 0.4691 1.6042 0.8165 0.8297 0.8121 1.6276 0.7884 1.6214 0.8206 0.8135 0.7761 1.6318 0.7729 1.6266 0.7739 0.8220 1.6257 0.8144 0.7779 1.6820 0.8060 0.7651 1.6042 0.8165 0.8297 0.8121 1.6276 0.7884 1.6214 0.8206 0.8135 0.7761 1.6318 0.7729 1.6265 0.7739 0.8220 1.6257 0.8144 0.7779 1.6820 0.8060 0.7651 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6926 0.6907 0.1729 0.1222 0.1392 0.6495 0.1633 0.7640 0.1436 0.6780 0.6760 0.7775 0.1318 0.7738 0.1769 0.7729 0.6487 0.1595 0.6526 0.7687 0.6261 0.7627 0 1 0 2 0 14 1 18 2 6 3 10 3 15 4 5 4 7 4 8 6 7 6 9 8 18 10 11 10 19 12 13 12 14 12 16 15 16 15 17 18 19 18 20 -0.007558292 -533.958423255203 -0.53702 0.11937 -0.41764 0.82580 0.06813 0.89393 0.89850 0.15859 1.05709 1.44602 3.67549 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:-.7742,.9568,-1.7361;-.3849,1.3304,-.9228;-1.6697,.6907,-1.4504;2.5588,-.1097,.7576;-1.3328,-.548,1.4228;-.889,-1.2335,.9128;-3.1831,.1363,-.5332;-2.6221,-.1375,.2218;-.7725,.2433,1.2861;-3.5482,.9838,-.2616;2.7725,.8478,.8636;3.1411,1.1083,.0135;.4171,-1.4819,-1.6529;-.3147,-2.086,-1.4916;-.0034,-.5902,-1.692;1.9822,-1.7152,.5472;1.4094,-1.627,-.2503;1.3627,-1.813,1.2772;.2241,1.6448,.7678;1.1861,1.4212,.8289;.1128,2.4925,1.2087; 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 387.7920017679 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 3.258e-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 0.012 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:-.7742,.9568,-1.7361;-.3849,1.3304,-.9228;-1.6697,.6907,-1.4504;2.5588,-.1097,.7576;-1.3328,-.548,1.4228;-.889,-1.2335,.9128;-3.1831,.1363,-.5332;-2.6221,-.1375,.2218;-.7725,.2433,1.2861;-3.5482,.9838,-.2616;2.7725,.8478,.8636;3.1411,1.1083,.0135;.4171,-1.4819,-1.6529;-.3147,-2.086,-1.4916;-.0034,-.5902,-1.692;1.9822,-1.7152,.5472;1.4094,-1.627,-.2503;1.3627,-1.813,1.2772;.2241,1.6448,.7678;1.1861,1.4212,.8289;.1128,2.4925,1.2087; 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 824.9588 GEPOL Surface-area 680.6493 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00701540 387.79200177 -921.79901717 -1507.62450406 585.82548690 -0.07242621 -1064.68217455 530.67515916 2.00627852 35.000012056659 35.000012056659 70.000024113318 -35.078635772660 -3.124826179353 -38.203461952014 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 -530.2745 -530.1190 -530.0880 -530.0684 -530.0554 -530.0218 -529.8394 -30.5217 -30.2419 -30.1829 -29.9816 -29.8656 -29.6215 -29.4900 -16.1788 -15.9212 -15.8865 -15.8191 -15.7871 -15.7645 -15.5760 -13.2610 -12.8896 -12.5276 -12.2628 -12.2082 -11.8852 -11.5875 -10.1989 -10.0638 -10.0333 -9.9612 -9.9062 -9.8400 -9.7783 2.5731 4.2096 4.3640 5.1116 5.1990 6.5333 6.6807 7.9168 8.2402 8.5170 9.0057 9.2488 9.7191 9.9364 22.3652 22.4655 22.8066 23.3975 24.0095 24.1611 24.7146 24.8357 25.3959 25.5890 25.9091 26.2829 26.7117 27.1273 27.4132 28.0183 28.3628 28.6012 28.8788 29.6527 30.2083 31.0330 31.5511 31.8657 32.0032 32.6850 33.2621 33.5383 33.9699 34.1698 34.4830 36.1281 37.5178 37.6514 39.0718 47.1233 47.5103 47.9713 48.1625 48.3445 48.4064 48.4333 48.4880 48.5507 48.6522 48.7273 48.7947 48.8536 48.8833 48.9640 49.1368 49.3321 49.3934 49.4802 49.5711 50.7603 51.2965 52.0173 53.5012 53.7542 54.1861 54.9192 55.5892 67.8846 67.9984 68.4168 68.7981 69.2339 69.8471 70.0736 73.8418 74.2745 74.3666 74.6646 74.9809 75.5783 75.7392 687.4692 688.4114 691.5452 692.9930 695.4039 695.7570 696.4154 -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 -0.940544 0.453602 0.443897 0.462754 -0.913342 0.453703 -0.913139 0.452938 0.459660 0.456593 -0.914495 0.459789 -0.916235 0.458959 0.456898 -0.918206 0.461950 0.458512 -0.901859 0.469476 0.469091 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 8.9405 0.5464 0.5561 0.5372 8.9133 0.5463 8.9131 0.5471 0.5403 0.5434 8.9145 0.5402 8.9162 0.5410 0.5431 8.9182 0.5380 0.5415 8.9019 0.5305 0.5309 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 -0.9405 0.4536 0.4439 0.4628 -0.9133 0.4537 -0.9131 0.4529 0.4597 0.4566 -0.9145 0.4598 -0.9162 0.4590 0.4569 -0.9182 0.4620 0.4585 -0.9019 0.4695 0.4691 1.6041 0.8165 0.8296 0.8121 1.6275 0.7884 1.6214 0.8206 0.8135 0.7761 1.6318 0.7729 1.6266 0.7739 0.8220 1.6257 0.8144 0.7779 1.6820 0.8061 0.7651 1.6041 0.8165 0.8296 0.8121 1.6275 0.7884 1.6214 0.8206 0.8135 0.7761 1.6318 0.7729 1.6266 0.7739 0.8220 1.6257 0.8144 0.7779 1.6820 0.8061 0.7651 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6925 0.6906 0.1730 0.1223 0.1392 0.6495 0.1633 0.7640 0.1437 0.6780 0.6760 0.7775 0.1318 0.7738 0.1770 0.7730 0.6487 0.1595 0.6525 0.7687 0.6261 0.7627 0 1 0 2 0 14 1 18 2 6 3 10 3 15 4 5 4 7 4 8 6 7 6 9 8 18 10 11 10 19 12 13 12 14 12 16 15 16 15 17 18 19 18 20 -0.007558292 -533.958451408624 -0.53702 0.11943 -0.41759 0.82580 0.06800 0.89380 0.89850 0.15839 1.05689 1.44578 3.67488