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:-.9432,2.7657,-.6216;-.0734,2.33,-.7228;-.7766,3.498,-.0214;.6158,-2.8959,1.005;1.3635,1.2514,-.7138;2.2439,1.6304,-.8005;-1.944,-1.3025,-.7606;-1.9035,-.5835,-.0895;1.3116,.9064,.2047;-2.5117,-.9529,-1.4551;1.3816,-2.3782,.7377;1.17,-2.0945,-.1824;.6371,-1.3681,-1.6805;-.3101,-1.3429,-1.4198;.951,-.465,-1.5057;.9427,.0881,1.722;1.1303,-.8454,1.4603;1.5196,.28,2.4673;-1.7625,.7041,1.0839;-1.5762,1.4606,.4922;-.8919,.4916,1.4613; 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 392.2808075094 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 3.408e-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:-.9432,2.7657,-.6216;-.0734,2.33,-.7228;-.7766,3.498,-.0214;.6158,-2.8959,1.005;1.3635,1.2514,-.7138;2.2439,1.6304,-.8005;-1.944,-1.3025,-.7606;-1.9035,-.5835,-.0895;1.3116,.9064,.2047;-2.5117,-.9529,-1.4551;1.3816,-2.3782,.7377;1.17,-2.0945,-.1824;.6371,-1.3681,-1.6805;-.3101,-1.3429,-1.4198;.951,-.465,-1.5057;.9427,.0881,1.722;1.1303,-.8454,1.4603;1.5196,.28,2.4673;-1.7625,.7041,1.0839;-1.5762,1.4606,.4922;-.8919,.4916,1.4613; 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 1542 GEPOL Volume 818.3566 GEPOL Surface-area 660.3886 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -534.01011742 392.28080751 -926.29092493 -1517.43610234 591.14517740 -0.06377567 -1064.67667029 530.66655286 2.00630069 35.000008305256 35.000008305256 70.000016610512 -35.077934761380 -3.126346886969 -38.204281648349 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 -530.3608 -530.3164 -530.0932 -530.0538 -529.9773 -529.8546 -529.7960 -30.5773 -30.2341 -30.1291 -30.0135 -29.9166 -29.5421 -29.4543 -16.3838 -16.0761 -15.8169 -15.7795 -15.7560 -15.6456 -15.5792 -13.1867 -12.8565 -12.5812 -12.2518 -12.1335 -11.9967 -11.5491 -10.2540 -10.1469 -10.0378 -9.9481 -9.8696 -9.7908 -9.7297 2.9194 4.3223 4.5715 4.9599 5.1705 6.5217 6.5660 8.0419 8.2356 8.8714 8.9825 9.1895 9.4756 9.7536 22.4270 22.7476 23.2266 23.6024 23.7412 23.9985 24.5063 25.1339 25.6634 25.9605 26.2050 26.5155 26.8757 27.0490 27.8023 28.1040 28.4193 28.5983 29.0407 29.9828 30.6630 31.0921 31.4362 31.6126 32.0384 32.3105 32.7751 33.2677 33.7343 34.0984 35.1112 36.0405 37.5099 38.9279 39.2518 46.9327 47.2885 48.1104 48.2399 48.2663 48.3813 48.4426 48.5028 48.5317 48.6258 48.6618 48.7988 48.8890 48.9604 49.0485 49.1579 49.3681 49.4558 49.5544 49.9927 51.0280 51.9888 53.3838 53.5669 53.9183 54.2308 54.8601 55.3769 68.0150 68.4730 68.7051 69.1300 69.4094 69.9327 70.5204 73.4634 73.9157 74.1376 74.3800 74.8307 75.1829 75.2852 686.7883 689.0492 691.8516 693.5070 694.9515 695.4388 696.3996 -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 -0.911327 0.459166 0.457734 0.459166 -0.893746 0.469741 -0.917756 0.454751 0.469030 0.456774 -0.912695 0.455794 -0.943014 0.450420 0.446406 -0.899202 0.467682 0.470384 -0.938845 0.446847 0.452691 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 8.9113 0.5408 0.5423 0.5408 8.8937 0.5303 8.9178 0.5452 0.5310 0.5432 8.9127 0.5442 8.9430 0.5496 0.5536 8.8992 0.5323 0.5296 8.9388 0.5532 0.5473 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 -0.9113 0.4592 0.4577 0.4592 -0.8937 0.4697 -0.9178 0.4548 0.4690 0.4568 -0.9127 0.4558 -0.9430 0.4504 0.4464 -0.8992 0.4677 0.4704 -0.9388 0.4468 0.4527 1.6267 0.8121 0.7751 0.7738 1.6887 0.7650 1.6183 0.8227 0.8018 0.7754 1.6310 0.8212 1.5977 0.8248 0.8204 1.6829 0.8067 0.7641 1.6032 0.8272 0.8138 1.6267 0.8121 0.7751 0.7738 1.6887 0.7650 1.6183 0.8227 0.8018 0.7754 1.6310 0.8212 1.5977 0.8248 0.8204 1.6829 0.8067 0.7641 1.6032 0.8272 0.8138 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6787 0.7763 0.1437 0.1322 0.7743 0.7634 0.6493 0.1087 0.6564 0.7768 0.1535 0.1659 0.1452 0.6532 0.1710 0.1690 0.6707 0.7123 0.6331 0.7620 0.1061 0.6846 0.7075 0 1 0 2 0 19 1 4 3 10 4 5 4 8 4 14 6 7 6 9 6 13 7 18 8 15 10 11 10 16 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007510177 -533.958352833996 1.28891 0.24811 1.53702 1.57793 0.15431 1.73224 1.13149 0.14308 1.27457 2.64341 6.71901 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:-.9445,2.7683,-.6196;-.0767,2.3292,-.7248;-.7728,3.4974,-.0161;.6162,-2.8954,1.0078;1.3613,1.2516,-.7148;2.2414,1.6305,-.803;-1.946,-1.3033,-.7629;-1.9042,-.5863,-.089;1.312,.9046,.2032;-2.505,-.9471,-1.4595;1.3821,-2.3779,.7389;1.1705,-2.0954,-.1816;.6374,-1.3699,-1.6786;-.3098,-1.3455,-1.4176;.95,-.4656,-1.508;.9424,.0887,1.7211;1.1298,-.8457,1.461;1.5191,.2822,2.4665;-1.7616,.7024,1.0823;-1.5768,1.463,.4952;-.8907,.4916,1.46; 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 392.2740085901 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 3.410e-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:-.9445,2.7683,-.6196;-.0767,2.3292,-.7248;-.7728,3.4974,-.0161;.6162,-2.8954,1.0078;1.3613,1.2516,-.7148;2.2414,1.6305,-.803;-1.946,-1.3033,-.7629;-1.9042,-.5863,-.089;1.312,.9046,.2032;-2.505,-.9471,-1.4595;1.3821,-2.3779,.7389;1.1705,-2.0954,-.1816;.6374,-1.3699,-1.6786;-.3098,-1.3455,-1.4176;.95,-.4656,-1.508;.9424,.0887,1.7211;1.1298,-.8457,1.461;1.5191,.2822,2.4665;-1.7616,.7024,1.0823;-1.5768,1.463,.4952;-.8907,.4916,1.46; 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 1543 GEPOL Volume 818.4342 GEPOL Surface-area 660.4778 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01009632 392.27400859 -926.28410491 -1517.42026127 591.13615636 -0.06373910 -1064.67508508 530.66498875 2.00630361 35.000009497451 35.000009497451 70.000018994901 -35.077784436988 -3.126349837455 -38.204134274443 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 -530.3614 -530.3125 -530.0902 -530.0479 -529.9775 -529.8561 -529.8026 -30.5750 -30.2301 -30.1311 -30.0124 -29.9127 -29.5400 -29.4568 -16.3815 -16.0718 -15.8125 -15.7801 -15.7591 -15.6470 -15.5779 -13.1849 -12.8571 -12.5819 -12.2494 -12.1360 -11.9970 -11.5480 -10.2511 -10.1470 -10.0363 -9.9448 -9.8727 -9.7886 -9.7305 2.9199 4.3226 4.5736 4.9585 5.1704 6.5252 6.5644 8.0433 8.2345 8.8715 8.9766 9.1897 9.4756 9.7498 22.4241 22.7505 23.2252 23.5914 23.7406 23.9981 24.4994 25.1285 25.6672 25.9597 26.2004 26.5158 26.8767 27.0496 27.8060 28.1023 28.4243 28.6030 29.0425 29.9908 30.6609 31.0899 31.4344 31.6097 32.0369 32.3078 32.7713 33.2644 33.7343 34.1055 35.1093 36.0442 37.5196 38.9204 39.2463 46.9357 47.2863 48.1111 48.2419 48.2676 48.3805 48.4438 48.5015 48.5329 48.6241 48.6624 48.7984 48.8890 48.9635 49.0471 49.1599 49.3730 49.4527 49.5479 49.9903 51.0217 51.9879 53.3766 53.5595 53.9207 54.2230 54.8676 55.3737 68.0045 68.4699 68.6909 69.1436 69.4005 69.9328 70.5112 73.4610 73.9088 74.1393 74.3867 74.8434 75.1721 75.2831 686.7890 689.0438 691.8540 693.5011 694.9503 695.4367 696.3990 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 -0.911286 0.459058 0.457763 0.459172 -0.893830 0.469692 -0.917805 0.454780 0.469015 0.456738 -0.912732 0.455850 -0.942907 0.450435 0.446434 -0.899153 0.467712 0.470392 -0.938832 0.446781 0.452724 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 8.9113 0.5409 0.5422 0.5408 8.8938 0.5303 8.9178 0.5452 0.5310 0.5433 8.9127 0.5441 8.9429 0.5496 0.5536 8.8992 0.5323 0.5296 8.9388 0.5532 0.5473 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 -0.9113 0.4591 0.4578 0.4592 -0.8938 0.4697 -0.9178 0.4548 0.4690 0.4567 -0.9127 0.4559 -0.9429 0.4504 0.4464 -0.8992 0.4677 0.4704 -0.9388 0.4468 0.4527 1.6268 0.8122 0.7751 0.7738 1.6886 0.7650 1.6183 0.8227 0.8019 0.7754 1.6310 0.8212 1.5978 0.8248 0.8204 1.6831 0.8067 0.7641 1.6032 0.8273 0.8138 1.6268 0.8122 0.7751 0.7738 1.6886 0.7650 1.6183 0.8227 0.8019 0.7754 1.6310 0.8212 1.5978 0.8248 0.8204 1.6831 0.8067 0.7641 1.6032 0.8273 0.8138 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6788 0.7763 0.1437 0.1321 0.7743 0.7634 0.6492 0.1086 0.6564 0.7768 0.1535 0.1659 0.1453 0.6531 0.1712 0.1691 0.6706 0.7124 0.6329 0.7620 0.1063 0.6847 0.7073 0 1 0 2 0 19 1 4 3 10 4 5 4 8 4 14 6 7 6 9 6 13 7 18 8 15 10 11 10 16 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007510521 -533.958323156678 1.29904 0.24853 1.54757 1.57919 0.15409 1.73328 1.13304 0.14297 1.27601 2.65094 6.73814 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:-.944,2.7685,-.6185;-.0749,2.3313,-.7209;-.775,3.499,-.0158;.6154,-2.8954,1.008;1.3608,1.2507,-.7159;2.2409,1.6298,-.8035;-1.9443,-1.3019,-.7623;-1.9044,-.5821,-.0914;1.3099,.9061,.2029;-2.5064,-.9511,-1.4589;1.3815,-2.3782,.7392;1.1702,-2.0953,-.1814;.6376,-1.3711,-1.679;-.3096,-1.3454,-1.4183;.9519,-.4678,-1.5068;.9424,.0886,1.7205;1.1308,-.8456,1.4599;1.5189,.2825,2.4659;-1.7615,.7031,1.0839;-1.5761,1.4609,.4934;-.8899,.4909,1.4595; 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 392.3045280082 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 3.407e-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:-.944,2.7685,-.6185;-.0749,2.3313,-.7209;-.775,3.499,-.0158;.6154,-2.8954,1.008;1.3608,1.2507,-.7159;2.2409,1.6298,-.8035;-1.9443,-1.3019,-.7623;-1.9044,-.5821,-.0914;1.3099,.9061,.2029;-2.5064,-.9511,-1.4589;1.3815,-2.3782,.7392;1.1702,-2.0953,-.1814;.6376,-1.3711,-1.679;-.3096,-1.3454,-1.4183;.9519,-.4678,-1.5068;.9424,.0886,1.7205;1.1308,-.8456,1.4599;1.5189,.2825,2.4659;-1.7615,.7031,1.0839;-1.5761,1.4609,.4934;-.8899,.4909,1.4595; 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 1543 GEPOL Volume 818.3381 GEPOL Surface-area 660.3072 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01013866 392.30452801 -926.31466667 -1517.48047193 591.16580526 -0.06382753 -1064.67556192 530.66542325 2.00630287 35.000008472062 35.000008472062 70.000016944124 -35.077830727529 -3.126376676824 -38.204207404353 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 -530.3589 -530.3204 -530.0964 -530.0605 -529.9702 -529.8503 -529.7944 -30.5764 -30.2325 -30.1307 -30.0126 -29.9156 -29.5400 -29.4550 -16.3829 -16.0745 -15.8140 -15.7800 -15.7590 -15.6467 -15.5770 -13.1867 -12.8556 -12.5810 -12.2519 -12.1354 -11.9965 -11.5490 -10.2540 -10.1464 -10.0378 -9.9485 -9.8691 -9.7895 -9.7295 2.9202 4.3218 4.5745 4.9596 5.1688 6.5267 6.5661 8.0418 8.2355 8.8734 8.9833 9.1910 9.4766 9.7543 22.4223 22.7502 23.2254 23.5964 23.7416 23.9982 24.5019 25.1279 25.6671 25.9631 26.2047 26.5160 26.8739 27.0517 27.8025 28.1013 28.4210 28.6006 29.0447 29.9897 30.6613 31.0954 31.4407 31.6146 32.0417 32.3065 32.7770 33.2636 33.7431 34.0952 35.1099 36.0493 37.5166 38.9234 39.2546 46.9348 47.2920 48.1095 48.2382 48.2675 48.3823 48.4433 48.5030 48.5314 48.6264 48.6628 48.7983 48.8892 48.9632 49.0469 49.1586 49.3696 49.4553 49.5525 49.9943 51.0249 51.9872 53.3780 53.5617 53.9122 54.2260 54.8622 55.3748 68.0127 68.4706 68.7146 69.1487 69.4067 69.9489 70.5182 73.4659 73.9052 74.1322 74.3736 74.8367 75.1908 75.2930 686.7866 689.0549 691.8525 693.5108 694.9543 695.4437 696.4081 -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 -0.911340 0.459165 0.457732 0.459199 -0.893782 0.469670 -0.917717 0.454822 0.469007 0.456668 -0.912781 0.455910 -0.942950 0.450442 0.446416 -0.899238 0.467757 0.470436 -0.938903 0.446762 0.452722 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 8.9113 0.5408 0.5423 0.5408 8.8938 0.5303 8.9177 0.5452 0.5310 0.5433 8.9128 0.5441 8.9430 0.5496 0.5536 8.8992 0.5322 0.5296 8.9389 0.5532 0.5473 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 -0.9113 0.4592 0.4577 0.4592 -0.8938 0.4697 -0.9177 0.4548 0.4690 0.4567 -0.9128 0.4559 -0.9430 0.4504 0.4464 -0.8992 0.4678 0.4704 -0.9389 0.4468 0.4527 1.6268 0.8121 0.7752 0.7738 1.6886 0.7650 1.6185 0.8227 0.8019 0.7755 1.6310 0.8211 1.5978 0.8248 0.8204 1.6830 0.8067 0.7641 1.6032 0.8273 0.8138 1.6268 0.8121 0.7752 0.7738 1.6886 0.7650 1.6185 0.8227 0.8019 0.7755 1.6310 0.8211 1.5978 0.8248 0.8204 1.6830 0.8067 0.7641 1.6032 0.8273 0.8138 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6787 0.7764 0.1437 0.1322 0.7742 0.7635 0.6492 0.1086 0.6563 0.7769 0.1537 0.1660 0.1453 0.6529 0.1713 0.1692 0.6705 0.7124 0.6328 0.7619 0.1065 0.6847 0.7072 0 1 0 2 0 19 1 4 3 10 4 5 4 8 4 14 6 7 6 9 6 13 7 18 8 15 10 11 10 16 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007511633 -533.958346753051 1.29554 0.24818 1.54372 1.58001 0.15362 1.73363 1.12976 0.14259 1.27235 2.64715 6.72852 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:-.9443,2.7698,-.6164;-.076,2.332,-.7214;-.7731,3.4995,-.0138;.6153,-2.8954,1.0089;1.3595,1.2511,-.7169;2.2397,1.6299,-.8047;-1.9437,-1.3017,-.764;-1.9023,-.5844,-.0906;1.3092,.9055,.2016;-2.5056,-.9474,-1.4597;1.3811,-2.3778,.7404;1.17,-2.0952,-.1803;.6383,-1.3725,-1.6785;-.3092,-1.3476,-1.4189;.9514,-.4688,-1.5063;.9423,.0892,1.7199;1.13,-.8452,1.4597;1.5187,.283,2.4652;-1.7611,.7018,1.083;-1.5763,1.4605,.4935;-.8897,.4909,1.4598; 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 392.3285801034 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 3.403e-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 0.006 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:-.9443,2.7698,-.6164;-.076,2.332,-.7214;-.7731,3.4995,-.0138;.6153,-2.8954,1.0089;1.3595,1.2511,-.7169;2.2397,1.6299,-.8047;-1.9437,-1.3017,-.764;-1.9023,-.5844,-.0906;1.3092,.9055,.2016;-2.5056,-.9474,-1.4597;1.3811,-2.3778,.7404;1.17,-2.0952,-.1803;.6383,-1.3725,-1.6785;-.3092,-1.3476,-1.4189;.9514,-.4688,-1.5063;.9423,.0892,1.7199;1.13,-.8452,1.4597;1.5187,.283,2.4652;-1.7611,.7018,1.083;-1.5763,1.4605,.4935;-.8897,.4909,1.4598; 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 1544 GEPOL Volume 818.2887 GEPOL Surface-area 660.2547 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01018291 392.32858010 -926.33876301 -1517.52819781 591.18943480 -0.06377417 -1064.67652818 530.66634528 2.00630121 35.000006150868 35.000006150868 70.000012301737 -35.077848045011 -3.126400873811 -38.204248918821 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 -530.3611 -530.3164 -530.0939 -530.0553 -529.9724 -529.8574 -529.8000 -30.5770 -30.2330 -30.1298 -30.0136 -29.9151 -29.5409 -29.4551 -16.3836 -16.0751 -15.8151 -15.7794 -15.7576 -15.6473 -15.5777 -13.1879 -12.8576 -12.5821 -12.2516 -12.1350 -11.9984 -11.5484 -10.2532 -10.1469 -10.0372 -9.9476 -9.8692 -9.7896 -9.7312 2.9206 4.3226 4.5745 4.9599 5.1702 6.5264 6.5667 8.0432 8.2371 8.8739 8.9822 9.1919 9.4793 9.7567 22.4210 22.7485 23.2249 23.5921 23.7398 23.9951 24.4989 25.1276 25.6642 25.9657 26.2023 26.5163 26.8730 27.0507 27.8017 28.1025 28.4194 28.6043 29.0485 29.9933 30.6587 31.0967 31.4416 31.6183 32.0395 32.3127 32.7788 33.2650 33.7418 34.0970 35.1131 36.0493 37.5182 38.9210 39.2498 46.9378 47.2910 48.1098 48.2385 48.2665 48.3816 48.4425 48.5020 48.5307 48.6249 48.6615 48.7988 48.8881 48.9624 49.0463 49.1594 49.3684 49.4537 49.5515 49.9949 51.0281 51.9898 53.3784 53.5628 53.9146 54.2233 54.8605 55.3750 68.0114 68.4760 68.7070 69.1403 69.4108 69.9414 70.5211 73.4694 73.9130 74.1386 74.3890 74.8420 75.1927 75.3052 686.7896 689.0526 691.8556 693.5116 694.9588 695.4442 696.4092 -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 -0.911293 0.459117 0.457710 0.459185 -0.893807 0.469679 -0.917735 0.454739 0.469028 0.456777 -0.912793 0.455939 -0.942968 0.450473 0.446421 -0.899255 0.467773 0.470428 -0.938958 0.446781 0.452760 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 8.9113 0.5409 0.5423 0.5408 8.8938 0.5303 8.9177 0.5453 0.5310 0.5432 8.9128 0.5441 8.9430 0.5495 0.5536 8.8993 0.5322 0.5296 8.9390 0.5532 0.5472 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 -0.9113 0.4591 0.4577 0.4592 -0.8938 0.4697 -0.9177 0.4547 0.4690 0.4568 -0.9128 0.4559 -0.9430 0.4505 0.4464 -0.8993 0.4678 0.4704 -0.9390 0.4468 0.4528 1.6268 0.8122 0.7752 0.7738 1.6886 0.7650 1.6185 0.8227 0.8018 0.7754 1.6310 0.8211 1.5978 0.8248 0.8204 1.6830 0.8066 0.7641 1.6031 0.8273 0.8138 1.6268 0.8122 0.7752 0.7738 1.6886 0.7650 1.6185 0.8227 0.8018 0.7754 1.6310 0.8211 1.5978 0.8248 0.8204 1.6830 0.8066 0.7641 1.6031 0.8273 0.8138 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6787 0.7764 0.1437 0.1322 0.7742 0.7635 0.6492 0.1086 0.6563 0.7768 0.1537 0.1660 0.1453 0.6528 0.1714 0.1693 0.6704 0.7124 0.6326 0.7619 0.1066 0.6847 0.7071 0 1 0 2 0 19 1 4 3 10 4 5 4 8 4 14 6 7 6 9 6 13 7 18 8 15 10 11 10 16 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007512781 -533.958378442104 1.29688 0.24787 1.54475 1.57956 0.15359 1.73316 1.13040 0.14232 1.27271 2.64762 6.72971 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:-.9448,2.7732,-.6132;-.0776,2.3333,-.7198;-.7714,3.4997,-.0074;.6147,-2.894,1.0124;1.3567,1.2506,-.7194;2.2366,1.6299,-.8082;-1.9436,-1.3014,-.7646;-1.9025,-.582,-.0935;1.3077,.905,.1992;-2.4997,-.9463,-1.4651;1.3807,-2.3777,.7424;1.1692,-2.0969,-.1788;.6387,-1.3761,-1.6769;-.3087,-1.3495,-1.4165;.9523,-.4718,-1.5084;.9421,.0898,1.718;1.1309,-.8449,1.4594;1.5178,.2854,2.4634;-1.7604,.7006,1.0827;-1.5761,1.4623,.497;-.8886,.4881,1.4579; 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 392.3565452916 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 3.399e-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 0.013 sec Total time needed 0.019 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:-.9448,2.7732,-.6132;-.0776,2.3333,-.7198;-.7714,3.4997,-.0074;.6147,-2.894,1.0124;1.3567,1.2506,-.7194;2.2366,1.6299,-.8082;-1.9436,-1.3014,-.7646;-1.9025,-.582,-.0935;1.3077,.905,.1992;-2.4997,-.9463,-1.4651;1.3807,-2.3777,.7424;1.1692,-2.0969,-.1788;.6387,-1.3761,-1.6769;-.3087,-1.3495,-1.4165;.9523,-.4718,-1.5084;.9421,.0898,1.718;1.1309,-.8449,1.4594;1.5178,.2854,2.4634;-1.7604,.7006,1.0827;-1.5761,1.4623,.497;-.8886,.4881,1.4579; 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 1545 GEPOL Volume 818.2736 GEPOL Surface-area 660.1886 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01014289 392.35654529 -926.36668818 -1517.58031362 591.21362544 -0.06385363 -1064.67563522 530.66549233 2.00630275 35.000006697756 35.000006697756 70.000013395513 -35.077941210045 -3.126438388675 -38.204379598720 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 -530.3574 -530.3180 -530.0932 -530.0543 -529.9699 -529.8507 -529.7978 -30.5770 -30.2328 -30.1285 -30.0131 -29.9147 -29.5391 -29.4534 -16.3828 -16.0746 -15.8144 -15.7782 -15.7577 -15.6468 -15.5748 -13.1876 -12.8551 -12.5820 -12.2520 -12.1359 -11.9978 -11.5480 -10.2525 -10.1462 -10.0371 -9.9465 -9.8680 -9.7882 -9.7300 2.9216 4.3234 4.5745 4.9594 5.1709 6.5269 6.5674 8.0447 8.2402 8.8744 8.9820 9.1943 9.4852 9.7621 22.4205 22.7456 23.2229 23.5901 23.7438 23.9934 24.4962 25.1241 25.6614 25.9692 26.2022 26.5175 26.8773 27.0552 27.7988 28.1022 28.4199 28.6063 29.0496 30.0016 30.6545 31.0976 31.4482 31.6222 32.0465 32.3134 32.7804 33.2659 33.7455 34.0923 35.1134 36.0570 37.5284 38.9158 39.2549 46.9421 47.2966 48.1086 48.2380 48.2696 48.3813 48.4428 48.5042 48.5307 48.6250 48.6634 48.8002 48.8887 48.9642 49.0469 49.1597 49.3737 49.4550 49.5505 49.9945 51.0203 51.9882 53.3709 53.5542 53.9107 54.2192 54.8631 55.3720 68.0198 68.4856 68.7056 69.1522 69.4147 69.9399 70.5196 73.4771 73.9178 74.1395 74.3837 74.8576 75.1979 75.3115 686.7948 689.0570 691.8597 693.5172 694.9694 695.4519 696.4213 -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 -0.911316 0.459059 0.457686 0.459165 -0.893843 0.469637 -0.917781 0.454801 0.469020 0.456785 -0.912835 0.456001 -0.942869 0.450508 0.446377 -0.899282 0.467846 0.470430 -0.938936 0.446740 0.452807 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 8.9113 0.5409 0.5423 0.5408 8.8938 0.5304 8.9178 0.5452 0.5310 0.5432 8.9128 0.5440 8.9429 0.5495 0.5536 8.8993 0.5322 0.5296 8.9389 0.5533 0.5472 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 -0.9113 0.4591 0.4577 0.4592 -0.8938 0.4696 -0.9178 0.4548 0.4690 0.4568 -0.9128 0.4560 -0.9429 0.4505 0.4464 -0.8993 0.4678 0.4704 -0.9389 0.4467 0.4528 1.6267 0.8122 0.7752 0.7738 1.6885 0.7650 1.6185 0.8227 0.8018 0.7754 1.6310 0.8210 1.5980 0.8248 0.8204 1.6831 0.8066 0.7641 1.6032 0.8273 0.8138 1.6267 0.8122 0.7752 0.7738 1.6885 0.7650 1.6185 0.8227 0.8018 0.7754 1.6310 0.8210 1.5980 0.8248 0.8204 1.6831 0.8066 0.7641 1.6032 0.8273 0.8138 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6788 0.7764 0.1435 0.1322 0.7742 0.7635 0.6492 0.1085 0.6561 0.7768 0.1540 0.1662 0.1453 0.6526 0.1716 0.1694 0.6702 0.7125 0.6324 0.7619 0.1069 0.6849 0.7068 0 1 0 2 0 19 1 4 3 10 4 5 4 8 4 14 6 7 6 9 6 13 7 18 8 15 10 11 10 16 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007514313 -533.958317877726 1.30328 0.24783 1.55111 1.58182 0.15310 1.73491 1.12660 0.14201 1.26861 2.65052 6.73709 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:-.9447,2.7734,-.6122;-.0771,2.3342,-.7183;-.7721,3.5009,-.007;.6144,-2.8943,1.0125;1.3565,1.2505,-.72;2.2364,1.6296,-.8088;-1.9428,-1.3007,-.7663;-1.9023,-.5835,-.0925;1.3073,.9053,.1987;-2.5004,-.9448,-1.4643;1.3806,-2.3779,.7428;1.1697,-2.097,-.1785;.6393,-1.3767,-1.677;-.3083,-1.3505,-1.4174;.9524,-.4724,-1.5077;.9421,.09,1.7176;1.1299,-.845,1.4594;1.5181,.2855,2.463;-1.7602,.7006,1.0831;-1.5768,1.4606,.4951;-.8879,.4898,1.4583; 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 392.3546877993 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 3.400e-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:-.9447,2.7734,-.6122;-.0771,2.3342,-.7183;-.7721,3.5009,-.007;.6144,-2.8943,1.0125;1.3565,1.2505,-.72;2.2364,1.6296,-.8088;-1.9428,-1.3007,-.7663;-1.9023,-.5835,-.0925;1.3073,.9053,.1987;-2.5004,-.9448,-1.4643;1.3806,-2.3779,.7428;1.1697,-2.097,-.1785;.6393,-1.3767,-1.677;-.3083,-1.3505,-1.4174;.9524,-.4724,-1.5077;.9421,.09,1.7176;1.1299,-.845,1.4594;1.5181,.2855,2.463;-1.7602,.7006,1.0831;-1.5768,1.4606,.4951;-.8879,.4898,1.4583; 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 1545 GEPOL Volume 818.2638 GEPOL Surface-area 660.1785 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01022456 392.35468780 -926.36491236 -1517.57860540 591.21369304 -0.06380241 -1064.67644409 530.66621953 2.00630152 35.000006023427 35.000006023427 70.000012046853 -35.077798666144 -3.126436385224 -38.204235051368 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 -530.3627 -530.3144 -530.0916 -530.0535 -529.9835 -529.8553 -529.7985 -30.5767 -30.2319 -30.1325 -30.0130 -29.9144 -29.5395 -29.4556 -16.3826 -16.0745 -15.8137 -15.7799 -15.7607 -15.6477 -15.5755 -13.1878 -12.8584 -12.5814 -12.2515 -12.1375 -11.9989 -11.5484 -10.2525 -10.1465 -10.0361 -9.9475 -9.8711 -9.7900 -9.7301 2.9216 4.3231 4.5750 4.9596 5.1701 6.5283 6.5671 8.0433 8.2403 8.8749 8.9803 9.1944 9.4835 9.7597 22.4177 22.7456 23.2228 23.5909 23.7417 23.9929 24.4949 25.1245 25.6627 25.9692 26.2029 26.5173 26.8720 27.0518 27.7994 28.1025 28.4178 28.6065 29.0504 30.0022 30.6537 31.1010 31.4464 31.6213 32.0415 32.3119 32.7817 33.2649 33.7449 34.0912 35.1150 36.0559 37.5253 38.9152 39.2508 46.9408 47.2952 48.1088 48.2359 48.2670 48.3823 48.4435 48.5008 48.5313 48.6243 48.6618 48.7970 48.8882 48.9637 49.0452 49.1600 49.3701 49.4532 49.5492 49.9967 51.0265 51.9893 53.3704 53.5584 53.9098 54.2187 54.8626 55.3708 68.0155 68.4817 68.7066 69.1486 69.4129 69.9484 70.5201 73.4750 73.9115 74.1366 74.3844 74.8500 75.2033 75.3166 686.7930 689.0527 691.8553 693.5176 694.9636 695.4467 696.4182 -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 -0.911301 0.459074 0.457657 0.459183 -0.893860 0.469630 -0.917796 0.454847 0.469040 0.456816 -0.912849 0.456019 -0.942922 0.450567 0.446360 -0.899280 0.467857 0.470447 -0.939036 0.446707 0.452841 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 8.9113 0.5409 0.5423 0.5408 8.8939 0.5304 8.9178 0.5452 0.5310 0.5432 8.9128 0.5440 8.9429 0.5494 0.5536 8.8993 0.5321 0.5296 8.9390 0.5533 0.5472 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 -0.9113 0.4591 0.4577 0.4592 -0.8939 0.4696 -0.9178 0.4548 0.4690 0.4568 -0.9128 0.4560 -0.9429 0.4506 0.4464 -0.8993 0.4679 0.4704 -0.9390 0.4467 0.4528 1.6267 0.8122 0.7752 0.7738 1.6885 0.7650 1.6185 0.8226 0.8018 0.7754 1.6310 0.8210 1.5979 0.8247 0.8204 1.6831 0.8066 0.7641 1.6031 0.8273 0.8138 1.6267 0.8122 0.7752 0.7738 1.6885 0.7650 1.6185 0.8226 0.8018 0.7754 1.6310 0.8210 1.5979 0.8247 0.8204 1.6831 0.8066 0.7641 1.6031 0.8273 0.8138 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6787 0.7764 0.1435 0.1322 0.7742 0.7635 0.6491 0.1084 0.6561 0.7767 0.1540 0.1661 0.1453 0.6525 0.1716 0.1695 0.6701 0.7125 0.6323 0.7619 0.1070 0.6849 0.7067 0 1 0 2 0 19 1 4 3 10 4 5 4 8 4 14 6 7 6 9 6 13 7 18 8 15 10 11 10 16 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007514056 -533.958395939101 1.29962 0.24744 1.54705 1.58124 0.15261 1.73386 1.12899 0.14214 1.27113 2.64866 6.73236 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:-.9453,2.7754,-.6089;-.0786,2.3352,-.7189;-.7697,3.5019,-.0033;.614,-2.8944,1.0141;1.3548,1.2506,-.7217;2.2347,1.6297,-.8106;-1.9424,-1.3001,-.7677;-1.9013,-.5826,-.0943;1.3059,.9054,.1971;-2.4987,-.9438,-1.4662;1.3804,-2.3781,.7444;1.1699,-2.0975,-.1772;.64,-1.3791,-1.6763;-.308,-1.3528,-1.4177;.9528,-.4748,-1.507;.9417,.0905,1.7165;1.1307,-.8445,1.4587;1.5173,.287,2.462;-1.7598,.6996,1.083;-1.5768,1.4608,.4963;-.8875,.4889,1.4581; 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 392.3558274954 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 3.398e-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 0.006 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:-.9453,2.7754,-.6089;-.0786,2.3352,-.7189;-.7697,3.5019,-.0033;.614,-2.8944,1.0141;1.3548,1.2506,-.7217;2.2347,1.6297,-.8106;-1.9424,-1.3001,-.7677;-1.9013,-.5826,-.0943;1.3059,.9054,.1971;-2.4987,-.9438,-1.4662;1.3804,-2.3781,.7444;1.1699,-2.0975,-.1772;.64,-1.3791,-1.6763;-.308,-1.3528,-1.4177;.9528,-.4748,-1.507;.9417,.0905,1.7165;1.1307,-.8445,1.4587;1.5173,.287,2.462;-1.7598,.6996,1.083;-1.5768,1.4608,.4963;-.8875,.4889,1.4581; 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 1543 GEPOL Volume 818.2434 GEPOL Surface-area 660.1291 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01018398 392.35582750 -926.36601147 -1517.57900533 591.21299385 -0.06381473 -1064.67551100 530.66532702 2.00630314 35.000003812780 35.000003812780 70.000007625561 -35.077870621849 -3.126451212036 -38.204321833886 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 -530.3566 -530.3187 -530.0948 -530.0571 -529.9681 -529.8508 -529.7987 -30.5765 -30.2319 -30.1300 -30.0129 -29.9139 -29.5385 -29.4544 -16.3823 -16.0748 -15.8144 -15.7789 -15.7592 -15.6466 -15.5743 -13.1889 -12.8570 -12.5817 -12.2516 -12.1351 -11.9992 -11.5469 -10.2525 -10.1456 -10.0367 -9.9468 -9.8676 -9.7880 -9.7307 2.9220 4.3230 4.5766 4.9599 5.1700 6.5296 6.5680 8.0436 8.2396 8.8749 8.9821 9.1946 9.4849 9.7620 22.4171 22.7458 23.2244 23.5887 23.7414 23.9907 24.4927 25.1225 25.6635 25.9704 26.2013 26.5180 26.8729 27.0539 27.7973 28.1028 28.4172 28.6113 29.0554 30.0054 30.6503 31.1010 31.4484 31.6262 32.0425 32.3145 32.7824 33.2638 33.7506 34.0899 35.1157 36.0579 37.5278 38.9132 39.2497 46.9417 47.2970 48.1097 48.2367 48.2685 48.3821 48.4430 48.5022 48.5304 48.6243 48.6624 48.7987 48.8878 48.9649 49.0452 49.1603 49.3693 49.4536 49.5499 49.9990 51.0293 51.9919 53.3719 53.5597 53.9068 54.2173 54.8590 55.3729 68.0086 68.4787 68.7119 69.1520 69.4145 69.9511 70.5235 73.4768 73.9117 74.1412 74.3862 74.8486 75.2110 75.3223 686.7935 689.0585 691.8557 693.5192 694.9687 695.4504 696.4226 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 -0.911293 0.459035 0.457691 0.459201 -0.893844 0.469591 -0.917729 0.454835 0.469022 0.456768 -0.912875 0.456058 -0.942891 0.450601 0.446324 -0.899331 0.467900 0.470463 -0.939085 0.446710 0.452849 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 8.9113 0.5410 0.5423 0.5408 8.8938 0.5304 8.9177 0.5452 0.5310 0.5432 8.9129 0.5439 8.9429 0.5494 0.5537 8.8993 0.5321 0.5295 8.9391 0.5533 0.5472 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 -0.9113 0.4590 0.4577 0.4592 -0.8938 0.4696 -0.9177 0.4548 0.4690 0.4568 -0.9129 0.4561 -0.9429 0.4506 0.4463 -0.8993 0.4679 0.4705 -0.9391 0.4467 0.4528 1.6267 0.8122 0.7752 0.7738 1.6885 0.7651 1.6186 0.8227 0.8018 0.7754 1.6310 0.8210 1.5980 0.8247 0.8204 1.6831 0.8065 0.7641 1.6031 0.8273 0.8138 1.6267 0.8122 0.7752 0.7738 1.6885 0.7651 1.6186 0.8227 0.8018 0.7754 1.6310 0.8210 1.5980 0.8247 0.8204 1.6831 0.8065 0.7641 1.6031 0.8273 0.8138 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6788 0.7764 0.1435 0.1322 0.7742 0.7636 0.6492 0.1084 0.6560 0.7768 0.1541 0.1662 0.1452 0.6524 0.1717 0.1696 0.6700 0.7126 0.6321 0.7619 0.1072 0.6849 0.7065 0 1 0 2 0 19 1 4 3 10 4 5 4 8 4 14 6 7 6 9 6 13 7 18 8 15 10 11 10 16 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007514372 -533.958346692330 1.30328 0.24738 1.55065 1.58232 0.15252 1.73484 1.12570 0.14173 1.26743 2.64964 6.73484 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:-.9455,2.7797,-.6045;-.0795,2.3385,-.7145;-.7699,3.5035,.0042;.6145,-2.8944,1.0186;1.3515,1.2503,-.7257;2.2312,1.6298,-.8156;-1.9417,-1.2988,-.771;-1.8997,-.5827,-.0961;1.3042,.9048,.193;-2.4939,-.9387,-1.4712;1.3803,-2.378,.7478;1.1695,-2.0998,-.1746;.6412,-1.3844,-1.6745;-.3071,-1.3567,-1.4169;.9537,-.4794,-1.5082;.9417,.092,1.7139;1.1289,-.8441,1.4585;1.5168,.2893,2.4595;-1.759,.698,1.0824;-1.5768,1.4612,.4982;-.8863,.4871,1.4569; 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 392.3579693407 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 3.394e-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 0.009 sec Total time needed 0.015 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:-.9455,2.7797,-.6045;-.0795,2.3385,-.7145;-.7699,3.5035,.0042;.6145,-2.8944,1.0186;1.3515,1.2503,-.7257;2.2312,1.6298,-.8156;-1.9417,-1.2988,-.771;-1.8997,-.5827,-.0961;1.3042,.9048,.193;-2.4939,-.9387,-1.4712;1.3803,-2.378,.7478;1.1695,-2.0998,-.1746;.6412,-1.3844,-1.6745;-.3071,-1.3567,-1.4169;.9537,-.4794,-1.5082;.9417,.092,1.7139;1.1289,-.8441,1.4585;1.5168,.2893,2.4595;-1.759,.698,1.0824;-1.5768,1.4612,.4982;-.8863,.4871,1.4569; 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 1542 GEPOL Volume 818.2317 GEPOL Surface-area 660.1080 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01021731 392.35796934 -926.36818665 -1517.58147568 591.21328903 -0.06385037 -1064.67584128 530.66562397 2.00630264 35.000002393918 35.000002393918 70.000004787835 -35.077828609458 -3.126474797838 -38.204303407296 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 -530.3579 -530.3169 -530.0921 -530.0538 -529.9779 -529.8529 -529.8002 -30.5765 -30.2318 -30.1309 -30.0131 -29.9140 -29.5384 -29.4545 -16.3817 -16.0752 -15.8147 -15.7792 -15.7605 -15.6462 -15.5726 -13.1890 -12.8578 -12.5809 -12.2514 -12.1372 -12.0011 -11.5473 -10.2515 -10.1460 -10.0360 -9.9470 -9.8691 -9.7888 -9.7308 2.9227 4.3238 4.5766 4.9587 5.1697 6.5298 6.5677 8.0442 8.2441 8.8745 8.9785 9.1966 9.4898 9.7652 22.4163 22.7421 23.2219 23.5882 23.7444 23.9870 24.4880 25.1216 25.6600 25.9763 26.2056 26.5189 26.8728 27.0559 27.7957 28.1012 28.4124 28.6115 29.0572 30.0152 30.6409 31.1044 31.4521 31.6304 32.0427 32.3170 32.7838 33.2639 33.7511 34.0826 35.1171 36.0638 37.5349 38.9049 39.2475 46.9454 47.3016 48.1081 48.2332 48.2684 48.3814 48.4438 48.5007 48.5300 48.6227 48.6623 48.7982 48.8874 48.9652 49.0443 49.1613 49.3717 49.4534 49.5475 50.0018 51.0275 51.9914 53.3634 53.5556 53.9052 54.2117 54.8601 55.3684 68.0186 68.4912 68.7055 69.1540 69.4139 69.9478 70.5180 73.4854 73.9125 74.1384 74.3907 74.8594 75.2132 75.3333 686.7968 689.0569 691.8562 693.5246 694.9750 695.4521 696.4281 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 -0.911336 0.459010 0.457657 0.459183 -0.893911 0.469542 -0.917753 0.454845 0.469027 0.456853 -0.912910 0.456134 -0.942798 0.450659 0.446259 -0.899344 0.467952 0.470470 -0.939117 0.446666 0.452911 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 8.9113 0.5410 0.5423 0.5408 8.8939 0.5305 8.9178 0.5452 0.5310 0.5431 8.9129 0.5439 8.9428 0.5493 0.5537 8.8993 0.5320 0.5295 8.9391 0.5533 0.5471 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 -0.9113 0.4590 0.4577 0.4592 -0.8939 0.4695 -0.9178 0.4548 0.4690 0.4569 -0.9129 0.4561 -0.9428 0.4507 0.4463 -0.8993 0.4680 0.4705 -0.9391 0.4467 0.4529 1.6266 0.8123 0.7752 0.7738 1.6883 0.7651 1.6186 0.8227 0.8018 0.7753 1.6310 0.8209 1.5982 0.8246 0.8205 1.6832 0.8065 0.7641 1.6031 0.8273 0.8138 1.6266 0.8123 0.7752 0.7738 1.6883 0.7651 1.6186 0.8227 0.8018 0.7753 1.6310 0.8209 1.5982 0.8246 0.8205 1.6832 0.8065 0.7641 1.6031 0.8273 0.8138 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6788 0.7765 0.1433 0.1322 0.7742 0.7636 0.6492 0.1082 0.6559 0.7767 0.1543 0.1662 0.1452 0.6522 0.1719 0.1697 0.6697 0.7128 0.6319 0.7619 0.1075 0.6851 0.7062 0 1 0 2 0 19 1 4 3 10 4 5 4 8 4 14 6 7 6 9 6 13 7 18 8 15 10 11 10 16 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007514730 -533.958367945773 1.30540 0.24680 1.55220 1.58204 0.15170 1.73375 1.12789 0.14138 1.26927 2.65071 6.73757 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:-.9456,2.7782,-.6057;-.0796,2.3373,-.7163;-.7695,3.5033,.0012;.6138,-2.8939,1.0173;1.3526,1.2506,-.7242;2.2325,1.6298,-.8138;-1.9416,-1.2989,-.7701;-1.9009,-.5824,-.0957;1.3048,.905,.1945;-2.4958,-.9406,-1.4699;1.3804,-2.3786,.7467;1.1697,-2.0995,-.1754;.6411,-1.3826,-1.6751;-.3069,-1.3556,-1.4164;.9534,-.4775,-1.5086;.9416,.0911,1.715;1.1308,-.8442,1.4584;1.5169,.2885,2.4603;-1.7595,.6984,1.0828;-1.5774,1.4613,.4981;-.8868,.4878,1.4574; 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 392.3447436485 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 3.395e-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 0.011 sec Total time needed 0.016 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:-.9456,2.7782,-.6057;-.0796,2.3373,-.7163;-.7695,3.5033,.0012;.6138,-2.8939,1.0173;1.3526,1.2506,-.7242;2.2325,1.6298,-.8138;-1.9416,-1.2989,-.7701;-1.9009,-.5824,-.0957;1.3048,.905,.1945;-2.4958,-.9406,-1.4699;1.3804,-2.3786,.7467;1.1697,-2.0995,-.1754;.6411,-1.3826,-1.6751;-.3069,-1.3556,-1.4164;.9534,-.4775,-1.5086;.9416,.0911,1.715;1.1308,-.8442,1.4584;1.5169,.2885,2.4603;-1.7595,.6984,1.0828;-1.5774,1.4613,.4981;-.8868,.4878,1.4574; 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 1543 GEPOL Volume 818.2469 GEPOL Surface-area 660.1428 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01022475 392.34474365 -926.35496840 -1517.55701650 591.20204810 -0.06382057 -1064.67613589 530.66591113 2.00630211 35.000003690508 35.000003690508 70.000007381016 -35.077829717850 -3.126460097347 -38.204289815197 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 -530.3615 -530.3172 -530.0956 -530.0565 -529.9713 -529.8515 -529.7993 -30.5774 -30.2333 -30.1298 -30.0136 -29.9149 -29.5388 -29.4541 -16.3822 -16.0757 -15.8160 -15.7788 -15.7597 -15.6468 -15.5730 -13.1892 -12.8577 -12.5824 -12.2521 -12.1354 -12.0006 -11.5473 -10.2525 -10.1467 -10.0374 -9.9471 -9.8682 -9.7875 -9.7310 2.9222 4.3233 4.5760 4.9590 5.1701 6.5286 6.5675 8.0428 8.2419 8.8733 8.9793 9.1952 9.4878 9.7660 22.4163 22.7425 23.2228 23.5890 23.7433 23.9886 24.4899 25.1220 25.6607 25.9740 26.2029 26.5191 26.8735 27.0543 27.7941 28.1023 28.4157 28.6115 29.0563 30.0116 30.6435 31.1014 31.4500 31.6285 32.0429 32.3151 32.7822 33.2643 33.7499 34.0835 35.1161 36.0597 37.5298 38.9073 39.2462 46.9422 47.2985 48.1081 48.2344 48.2685 48.3820 48.4428 48.5016 48.5297 48.6225 48.6619 48.7985 48.8874 48.9653 49.0455 49.1596 49.3695 49.4522 49.5475 49.9993 51.0322 51.9941 53.3662 53.5569 53.9059 54.2147 54.8595 55.3694 68.0133 68.4859 68.7045 69.1504 69.4142 69.9480 70.5220 73.4818 73.9156 74.1387 74.3851 74.8553 75.2117 75.3343 686.7953 689.0568 691.8532 693.5191 694.9717 695.4490 696.4249 -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 -0.911322 0.459000 0.457639 0.459197 -0.893864 0.469562 -0.917746 0.454863 0.469014 0.456839 -0.912929 0.456143 -0.942833 0.450711 0.446215 -0.899370 0.467946 0.470469 -0.939142 0.446673 0.452933 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 8.9113 0.5410 0.5424 0.5408 8.8939 0.5304 8.9177 0.5451 0.5310 0.5432 8.9129 0.5439 8.9428 0.5493 0.5538 8.8994 0.5321 0.5295 8.9391 0.5533 0.5471 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 -0.9113 0.4590 0.4576 0.4592 -0.8939 0.4696 -0.9177 0.4549 0.4690 0.4568 -0.9129 0.4561 -0.9428 0.4507 0.4462 -0.8994 0.4679 0.4705 -0.9391 0.4467 0.4529 1.6266 0.8123 0.7752 0.7737 1.6884 0.7651 1.6186 0.8227 0.8018 0.7753 1.6309 0.8209 1.5981 0.8246 0.8205 1.6832 0.8065 0.7641 1.6030 0.8273 0.8138 1.6266 0.8123 0.7752 0.7737 1.6884 0.7651 1.6186 0.8227 0.8018 0.7753 1.6309 0.8209 1.5981 0.8246 0.8205 1.6832 0.8065 0.7641 1.6030 0.8273 0.8138 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6788 0.7765 0.1433 0.1322 0.7742 0.7636 0.6492 0.1082 0.6559 0.7767 0.1543 0.1662 0.1451 0.6522 0.1719 0.1697 0.6697 0.7129 0.6320 0.7619 0.1074 0.6851 0.7062 0 1 0 2 0 19 1 4 3 10 4 5 4 8 4 14 6 7 6 9 6 13 7 18 8 15 10 11 10 16 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007513822 -533.958387013266 1.30447 0.24681 1.55128 1.58387 0.15170 1.73557 1.12549 0.14131 1.26680 2.65018 6.73623 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:-.9456,2.7782,-.6057;-.0796,2.3373,-.7163;-.7695,3.5033,.0012;.6138,-2.8939,1.0173;1.3526,1.2506,-.7242;2.2325,1.6298,-.8138;-1.9416,-1.2989,-.7701;-1.9009,-.5824,-.0957;1.3048,.905,.1945;-2.4958,-.9406,-1.4699;1.3804,-2.3786,.7467;1.1697,-2.0995,-.1754;.6411,-1.3826,-1.6751;-.3069,-1.3556,-1.4164;.9534,-.4775,-1.5086;.9416,.0911,1.715;1.1308,-.8442,1.4584;1.5169,.2885,2.4603;-1.7595,.6984,1.0828;-1.5774,1.4613,.4981;-.8868,.4878,1.4574; 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 392.3447436485 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 3.395e-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:-.9456,2.7782,-.6057;-.0796,2.3373,-.7163;-.7695,3.5033,.0012;.6138,-2.8939,1.0173;1.3526,1.2506,-.7242;2.2325,1.6298,-.8138;-1.9416,-1.2989,-.7701;-1.9009,-.5824,-.0957;1.3048,.905,.1945;-2.4958,-.9406,-1.4699;1.3804,-2.3786,.7467;1.1697,-2.0995,-.1754;.6411,-1.3826,-1.6751;-.3069,-1.3556,-1.4164;.9534,-.4775,-1.5086;.9416,.0911,1.715;1.1308,-.8442,1.4584;1.5169,.2885,2.4603;-1.7595,.6984,1.0828;-1.5774,1.4613,.4981;-.8868,.4878,1.4574; 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 1543 GEPOL Volume 818.2469 GEPOL Surface-area 660.1428 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01021130 392.34474365 -926.35495495 -1517.55680865 591.20185369 -0.06382131 -1064.67593949 530.66572818 2.00630243 35.000003687988 35.000003687988 70.000007375976 -35.077857673235 -3.126460317581 -38.204317990816 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 -530.3581 -530.3172 -530.0921 -530.0526 -529.9775 -529.8521 -529.7996 -30.5767 -30.2322 -30.1307 -30.0133 -29.9142 -29.5387 -29.4546 -16.3816 -16.0751 -15.8151 -15.7788 -15.7602 -15.6470 -15.5731 -13.1888 -12.8581 -12.5814 -12.2514 -12.1360 -12.0004 -11.5472 -10.2520 -10.1459 -10.0364 -9.9467 -9.8691 -9.7884 -9.7309 2.9223 4.3236 4.5758 4.9591 5.1703 6.5286 6.5675 8.0431 8.2422 8.8737 8.9790 9.1955 9.4881 9.7657 22.4161 22.7425 23.2230 23.5893 23.7435 23.9886 24.4899 25.1224 25.6605 25.9744 26.2030 26.5195 26.8732 27.0539 27.7942 28.1027 28.4155 28.6120 29.0562 30.0118 30.6437 31.1020 31.4504 31.6280 32.0429 32.3156 32.7828 33.2651 33.7493 34.0836 35.1166 36.0597 37.5299 38.9075 39.2464 46.9426 47.2985 48.1087 48.2350 48.2685 48.3820 48.4433 48.5011 48.5301 48.6226 48.6622 48.7981 48.8876 48.9651 49.0451 49.1603 49.3699 49.4523 49.5474 49.9996 51.0321 51.9944 53.3661 53.5570 53.9060 54.2147 54.8600 55.3693 68.0138 68.4866 68.7042 69.1505 69.4142 69.9477 70.5222 73.4825 73.9164 74.1390 74.3848 74.8552 75.2117 75.3338 686.7971 689.0553 691.8545 693.5212 694.9710 695.4494 696.4249 -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 -0.911305 0.459000 0.457622 0.459188 -0.893841 0.469553 -0.917782 0.454883 0.468994 0.456851 -0.912899 0.456126 -0.942826 0.450721 0.446207 -0.899357 0.467928 0.470472 -0.939140 0.446683 0.452924 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 8.9113 0.5410 0.5424 0.5408 8.8938 0.5304 8.9178 0.5451 0.5310 0.5431 8.9129 0.5439 8.9428 0.5493 0.5538 8.8994 0.5321 0.5295 8.9391 0.5533 0.5471 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 -0.9113 0.4590 0.4576 0.4592 -0.8938 0.4696 -0.9178 0.4549 0.4690 0.4569 -0.9129 0.4561 -0.9428 0.4507 0.4462 -0.8994 0.4679 0.4705 -0.9391 0.4467 0.4529 1.6266 0.8123 0.7753 0.7738 1.6884 0.7651 1.6186 0.8226 0.8019 0.7753 1.6310 0.8209 1.5981 0.8246 0.8205 1.6832 0.8065 0.7641 1.6030 0.8273 0.8138 1.6266 0.8123 0.7753 0.7738 1.6884 0.7651 1.6186 0.8226 0.8019 0.7753 1.6310 0.8209 1.5981 0.8246 0.8205 1.6832 0.8065 0.7641 1.6030 0.8273 0.8138 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6788 0.7765 0.1433 0.1322 0.7742 0.7636 0.6493 0.1082 0.6559 0.7767 0.1543 0.1663 0.1451 0.6522 0.1719 0.1697 0.6697 0.7129 0.6320 0.7619 0.1074 0.6851 0.7062 0 1 0 2 0 19 1 4 3 10 4 5 4 8 4 14 6 7 6 9 6 13 7 18 8 15 10 11 10 16 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007513822 -533.958373565088 1.30447 0.24678 1.55125 1.58387 0.15168 1.73555 1.12549 0.14138 1.26687 2.65018 6.73622