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 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:-1.8703,-2.3064,-1.3727;-1.7856,-2.2768,-.3975;-2.8202,-2.3345,-1.5267;-1.1885,1.0594,1.445;1.0174,-.2769,1.8891;.8792,-1.6354,-1.2808;.4989,1.4501,1.9713;.8963,2.0036,1.2516;-1.5338,-1.9043,1.3291;-1.7899,-.9475,1.3059;.6178,1.947,2.7867;-2.0983,-2.3134,1.9929;1.1556,-1.2363,1.7622;.2485,-1.5916,1.7194;-2.0208,.7249,1.0568;-1.8413,.7178,.0952;1.7319,-1.4187,-.8762;1.5345,-1.3441,.0904;2.2833,1.0384,-1.8448;1.6648,1.1385,-2.5759;2.0885,.1403,-1.4782;-1.3036,.4199,-1.6435;-1.4848,-.5411,-1.6397;-.353,.4817,-1.5186;1.5069,2.8737,-.0376;1.7891,2.2027,-.7054;.7472,3.3096,-.4354; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 602.2966920487 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 3.131e-02 Time for diagonalization 0.009 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 0.018 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:-1.8703,-2.3064,-1.3727;-1.7856,-2.2768,-.3975;-2.8202,-2.3345,-1.5267;-1.1885,1.0594,1.445;1.0174,-.2769,1.8891;.8792,-1.6354,-1.2808;.4989,1.4501,1.9713;.8963,2.0036,1.2516;-1.5338,-1.9043,1.3291;-1.7899,-.9475,1.3059;.6178,1.947,2.7867;-2.0983,-2.3134,1.9929;1.1556,-1.2363,1.7622;.2485,-1.5916,1.7194;-2.0208,.7249,1.0568;-1.8413,.7178,.0952;1.7319,-1.4187,-.8762;1.5345,-1.3441,.0904;2.2833,1.0384,-1.8448;1.6648,1.1385,-2.5759;2.0885,.1403,-1.4782;-1.3036,.4199,-1.6435;-1.4848,-.5411,-1.6397;-.353,.4817,-1.5186;1.5069,2.8737,-.0376;1.7891,2.2027,-.7054;.7472,3.3096,-.4354; 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 1970 GEPOL Volume 1052.1945 GEPOL Surface-area 853.6230 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.58908930 602.29669205 -1288.88578134 -2145.85444285 856.96866151 -0.08526624 -1368.85270209 682.26361280 2.00633989 44.999973457540 44.999973457540 89.999946915080 -45.097484561768 -4.020250125594 -49.117734687362 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3171 -530.2511 -530.1009 -530.0907 -530.0775 -530.0709 -530.0574 -529.8396 -529.8317 -30.5347 -30.3798 -30.1882 -30.1182 -29.9973 -29.8895 -29.6725 -29.5474 -29.4361 -16.2292 -16.1007 -15.9051 -15.8695 -15.8277 -15.8055 -15.7308 -15.6771 -15.6213 -13.3778 -12.9038 -12.7608 -12.4624 -12.3492 -12.2155 -12.0227 -11.8466 -11.4341 -10.1647 -10.1138 -10.0424 -10.0192 -9.9968 -9.9452 -9.8640 -9.7945 -9.7543 2.3873 3.7801 4.0194 4.9423 5.0576 5.6499 5.8639 6.5515 7.3399 7.7153 8.2874 8.6057 8.6806 9.2011 9.3768 9.5567 9.9542 10.1851 21.8625 22.5494 22.8577 22.9880 23.1883 23.8038 24.1875 24.5636 24.8052 24.9903 25.1803 25.4438 25.6507 26.0544 26.3632 26.9722 27.2201 27.4233 27.5979 27.8617 27.9583 28.5427 28.7662 29.3035 29.8356 30.2064 30.7996 31.0571 31.2315 31.6975 31.7370 32.2497 32.6185 32.7603 32.8912 33.4325 34.0039 34.3330 34.9696 36.0317 37.1901 37.8253 38.4115 39.2437 39.6919 46.5069 47.5743 47.8675 48.1927 48.2445 48.2728 48.3490 48.3628 48.4319 48.4866 48.5573 48.5799 48.7261 48.7413 48.7745 48.7995 48.8653 48.8819 48.9789 49.0228 49.2207 49.3379 49.4182 49.5783 49.9407 50.1803 51.2030 51.7171 52.5946 53.2911 53.6899 53.8589 54.4790 54.8772 55.0963 55.6847 67.5439 68.0199 68.5561 68.9662 69.3208 69.8463 69.9387 70.2540 70.5731 73.8599 74.0075 74.1249 74.5597 74.8537 75.1435 75.2783 75.9410 76.3066 686.7168 688.5644 690.0821 692.9860 694.0051 694.7562 695.5058 696.4473 696.4959 -0.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.911414 0.460579 0.459027 0.454792 0.455147 0.453623 -0.902119 0.473021 -0.898589 0.464686 0.467947 0.469193 -0.942653 0.451668 -0.943825 0.446928 -0.919156 0.458096 -0.915366 0.460877 0.466483 -0.916475 0.454038 0.446088 -0.917144 0.465017 0.459530 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9114 0.5394 0.5410 0.5452 0.5449 0.5464 8.9021 0.5270 8.8986 0.5353 0.5321 0.5308 8.9427 0.5483 8.9438 0.5531 8.9192 0.5419 8.9154 0.5391 0.5335 8.9165 0.5460 0.5539 8.9171 0.5350 0.5405 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9114 0.4606 0.4590 0.4548 0.4551 0.4536 -0.9021 0.4730 -0.8986 0.4647 0.4679 0.4692 -0.9427 0.4517 -0.9438 0.4469 -0.9192 0.4581 -0.9154 0.4609 0.4665 -0.9165 0.4540 0.4461 -0.9171 0.4650 0.4595 1.6291 0.8111 0.7738 0.8170 0.8162 0.7862 1.6844 0.8019 1.6863 0.8107 0.7657 0.7654 1.6035 0.8178 1.6000 0.8251 1.6237 0.8201 1.6352 0.7730 0.8097 1.6166 0.8203 0.8024 1.6284 0.8106 0.7732 1.6291 0.8111 0.7738 0.8170 0.8162 0.7862 1.6844 0.8019 1.6863 0.8107 0.7657 0.7654 1.6035 0.8178 1.6000 0.8251 1.6237 0.8201 1.6352 0.7730 0.8097 1.6166 0.8203 0.8024 1.6284 0.8106 0.7732 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6736 0.7746 0.1431 0.1358 0.1300 0.6858 0.1280 0.6873 0.7678 0.6230 0.7637 0.1761 0.6247 0.7634 0.1223 0.1801 0.6954 0.1747 0.6874 0.1393 0.6460 0.1639 0.7695 0.6448 0.1652 0.6771 0.7606 0.6456 0.7732 0 1 0 2 0 22 1 8 3 6 3 14 4 6 4 12 5 16 6 7 6 10 7 24 8 9 8 11 8 13 9 14 12 13 12 17 14 15 15 21 16 17 16 20 18 19 18 20 18 25 21 22 21 23 24 25 24 26 -0.010542481 -686.523540663324 -2.30936 0.00814 -2.30122 0.38040 0.03510 0.41550 0.27360 0.05221 0.32581 2.36102 6.00123 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 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:-1.8671,-2.303,-1.3726;-1.7844,-2.2761,-.3973;-2.816,-2.3333,-1.5304;-1.1838,1.0593,1.4457;1.0173,-.2765,1.8871;.8797,-1.6307,-1.2697;.5014,1.4503,1.9718;.8946,2.0049,1.2505;-1.5351,-1.9041,1.3298;-1.7944,-.9483,1.3026;.6204,1.9472,2.787;-2.1053,-2.3146,1.9876;1.1542,-1.2359,1.7609;.2468,-1.5903,1.7172;-2.0169,.7255,1.0584;-1.8394,.7184,.0966;1.7323,-1.4182,-.8749;1.5458,-1.3525,.0933;2.2811,1.0368,-1.8458;1.6705,1.1387,-2.5829;2.0793,.1414,-1.4807;-1.3075,.4191,-1.6405;-1.483,-.5438,-1.6337;-.3555,.4866,-1.5174;1.505,2.8725,-.0387;1.7865,2.2009,-.7056;.7435,3.3065,-.4355; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 602.5512926158 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 3.126e-02 Time for diagonalization 0.009 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 0.020 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:-1.8671,-2.303,-1.3726;-1.7844,-2.2761,-.3973;-2.816,-2.3333,-1.5304;-1.1838,1.0593,1.4457;1.0173,-.2765,1.8871;.8797,-1.6307,-1.2697;.5014,1.4503,1.9718;.8946,2.0049,1.2505;-1.5351,-1.9041,1.3298;-1.7944,-.9483,1.3026;.6204,1.9472,2.787;-2.1053,-2.3146,1.9876;1.1542,-1.2359,1.7609;.2468,-1.5903,1.7172;-2.0169,.7255,1.0584;-1.8394,.7184,.0966;1.7323,-1.4182,-.8749;1.5458,-1.3525,.0933;2.2811,1.0368,-1.8458;1.6705,1.1387,-2.5829;2.0793,.1414,-1.4807;-1.3075,.4191,-1.6405;-1.483,-.5438,-1.6337;-.3555,.4866,-1.5174;1.505,2.8725,-.0387;1.7865,2.2009,-.7056;.7435,3.3065,-.4355; 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 1970 GEPOL Volume 1051.5705 GEPOL Surface-area 853.1171 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.58918867 602.55129262 -1289.14048129 -2146.36053467 857.22005338 -0.08519075 -1368.86461676 682.27542809 2.00632261 44.999971912648 44.999971912648 89.999943825297 -45.099515695847 -4.020532521889 -49.120048217737 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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48.3566 48.4324 48.4889 48.5553 48.5842 48.7261 48.7378 48.7761 48.7971 48.8586 48.8811 48.9772 49.0228 49.2236 49.3336 49.4203 49.5722 49.9327 50.1867 51.2171 51.7260 52.6192 53.2878 53.7002 53.8706 54.4942 54.8639 55.0945 55.7007 67.5979 68.0600 68.5643 68.9976 69.3478 69.8765 69.9407 70.3171 70.6112 73.8804 74.0279 74.1619 74.5619 74.8794 75.2101 75.3222 76.0267 76.3367 686.7193 688.5905 690.1023 693.0197 694.0392 694.7865 695.5085 696.4821 696.5202 -0.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.911124 0.460748 0.459240 0.454757 0.455157 0.453418 -0.902230 0.473130 -0.898614 0.464732 0.467989 0.469197 -0.942954 0.451652 -0.944317 0.446972 -0.919178 0.458201 -0.915321 0.460830 0.466647 -0.917054 0.454367 0.446015 -0.917011 0.465136 0.459614 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9111 0.5393 0.5408 0.5452 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-0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.6732 0.7744 0.1442 0.1360 0.1303 0.6856 0.1280 0.6872 0.7678 0.6226 0.7636 0.1764 0.6246 0.7634 0.1222 0.1802 0.6954 0.1743 0.6868 0.1399 0.6467 0.1638 0.7698 0.6449 0.1650 0.6756 0.7608 0.6457 0.7731 0 1 0 2 0 22 1 8 3 6 3 14 4 6 4 12 5 16 6 7 6 10 7 24 8 9 8 11 8 13 9 14 12 13 12 17 14 15 15 21 16 17 16 20 18 19 18 20 18 25 21 22 21 23 24 25 24 26 -0.010548541 -686.523571071417 -2.30736 0.00709 -2.30026 0.37602 0.03439 0.41042 0.26457 0.04947 0.31404 2.35760 5.99254 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 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:-1.862,-2.2977,-1.3735;-1.7826,-2.2741,-.3979;-2.8099,-2.3312,-1.5361;-1.1797,1.0585,1.4468;1.0172,-.2781,1.8883;.8815,-1.629,-1.2631;.5035,1.4499,1.9724;.8969,2.0025,1.2496;-1.5381,-1.9041,1.3292;-1.7919,-.9468,1.3065;.6233,1.9475,2.787;-2.114,-2.3159,1.9812;1.1529,-1.2376,1.7627;.2452,-1.591,1.7159;-2.0136,.7264,1.0594;-1.8368,.7188,.0974;1.7334,-1.4196,-.8706;1.5469,-1.3457,.096;2.2774,1.0359,-1.8482;1.6716,1.1358,-2.5893;2.0789,.1398,-1.4853;-1.3095,.4193,-1.6367;-1.4829,-.5447,-1.6289;-.3566,.4889,-1.5168;1.5003,2.8708,-.0404;1.7818,2.1995,-.7073;.7368,3.3026,-.4357; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 602.7938135252 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 3.121e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.031 sec Total time needed 0.041 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:-1.862,-2.2977,-1.3735;-1.7826,-2.2741,-.3979;-2.8099,-2.3312,-1.5361;-1.1797,1.0585,1.4468;1.0172,-.2781,1.8883;.8815,-1.629,-1.2631;.5035,1.4499,1.9724;.8969,2.0025,1.2496;-1.5381,-1.9041,1.3292;-1.7919,-.9468,1.3065;.6233,1.9475,2.787;-2.114,-2.3159,1.9812;1.1529,-1.2376,1.7627;.2452,-1.591,1.7159;-2.0136,.7264,1.0594;-1.8368,.7188,.0974;1.7334,-1.4196,-.8706;1.5469,-1.3457,.096;2.2774,1.0359,-1.8482;1.6716,1.1358,-2.5893;2.0789,.1398,-1.4853;-1.3095,.4193,-1.6367;-1.4829,-.5447,-1.6289;-.3566,.4889,-1.5168;1.5003,2.8708,-.0404;1.7818,2.1995,-.7073;.7368,3.3026,-.4357; 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 1969 GEPOL Volume 1051.1607 GEPOL Surface-area 852.7134 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.58928446 602.79381353 -1289.38309798 -2146.84730742 857.46420944 -0.08516321 -1368.87557312 682.28628866 2.00630673 44.999970172506 44.999970172506 89.999940345012 -45.100774639409 -4.020725431636 -49.121500071045 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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48.3552 48.4307 48.4949 48.5529 48.5861 48.7277 48.7327 48.7792 48.7960 48.8470 48.8702 48.9758 49.0222 49.2271 49.3377 49.4222 49.5751 49.9325 50.1872 51.2208 51.7288 52.6417 53.2818 53.7084 53.8650 54.4984 54.8570 55.0883 55.6963 67.6179 68.0943 68.5716 69.0154 69.3727 69.8827 69.9501 70.3366 70.6434 73.9230 74.0325 74.1663 74.5815 74.9152 75.2341 75.3542 76.0324 76.3441 686.7261 688.5929 690.1098 693.0522 694.0705 694.7839 695.5230 696.4777 696.5456 0.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.911050 0.461007 0.459483 0.454767 0.455265 0.453510 -0.902360 0.473234 -0.898719 0.464730 0.468009 0.469229 -0.942823 0.451621 -0.944875 0.446947 -0.919948 0.458302 -0.915195 0.461008 0.466704 -0.917164 0.454531 0.445686 -0.916946 0.465343 0.459705 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9111 0.5390 0.5405 0.5452 0.5447 0.5465 8.9024 0.5268 8.8987 0.5353 0.5320 0.5308 8.9428 0.5484 8.9449 0.5531 8.9199 0.5417 8.9152 0.5390 0.5333 8.9172 0.5455 0.5543 8.9169 0.5347 0.5403 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9111 0.4610 0.4595 0.4548 0.4553 0.4535 -0.9024 0.4732 -0.8987 0.4647 0.4680 0.4692 -0.9428 0.4516 -0.9449 0.4469 -0.9199 0.4583 -0.9152 0.4610 0.4667 -0.9172 0.4545 0.4457 -0.9169 0.4653 0.4597 1.6304 0.8107 0.7734 0.8172 0.8162 0.7863 1.6842 0.8016 1.6862 0.8106 0.7657 0.7654 1.6033 0.8180 1.5987 0.8253 1.6226 0.8202 1.6353 0.7728 0.8095 1.6162 0.8200 0.8027 1.6289 0.8102 0.7731 1.6304 0.8107 0.7734 0.8172 0.8162 0.7863 1.6842 0.8016 1.6862 0.8106 0.7657 0.7654 1.6033 0.8180 1.5987 0.8253 1.6226 0.8202 1.6353 0.7728 0.8095 1.6162 0.8200 0.8027 1.6289 0.8102 0.7731 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6726 0.7741 0.1453 0.1364 0.1306 0.6852 0.1279 0.6872 0.7677 0.6222 0.7636 0.1766 0.6244 0.7634 0.1220 0.1804 0.6956 0.1745 0.6861 0.1408 0.6466 0.1632 0.7697 0.6454 0.1646 0.6743 0.7610 0.6458 0.7730 0 1 0 2 0 22 1 8 3 6 3 14 4 6 4 12 5 16 6 7 6 10 7 24 8 9 8 11 8 13 9 14 12 13 12 17 14 15 15 21 16 17 16 20 18 19 18 20 18 25 21 22 21 23 24 25 24 26 -0.010557174 -686.523590743038 -2.29998 0.00702 -2.29296 0.37528 0.03438 0.40966 0.24923 0.04684 0.29606 2.34801 5.96817 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 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:-1.862,-2.2977,-1.3735;-1.7826,-2.2741,-.3979;-2.8099,-2.3312,-1.5361;-1.1797,1.0585,1.4468;1.0172,-.2781,1.8883;.8815,-1.629,-1.2631;.5035,1.4499,1.9724;.8969,2.0025,1.2496;-1.5381,-1.9041,1.3292;-1.7919,-.9468,1.3065;.6233,1.9475,2.787;-2.114,-2.3159,1.9812;1.1529,-1.2376,1.7627;.2452,-1.591,1.7159;-2.0136,.7264,1.0594;-1.8368,.7188,.0974;1.7334,-1.4196,-.8706;1.5469,-1.3457,.096;2.2774,1.0359,-1.8482;1.6716,1.1358,-2.5893;2.0789,.1398,-1.4853;-1.3095,.4193,-1.6367;-1.4829,-.5447,-1.6289;-.3566,.4889,-1.5168;1.5003,2.8708,-.0404;1.7818,2.1995,-.7073;.7368,3.3026,-.4357; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 602.7938135252 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 3.121e-02 Time for diagonalization 0.010 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 0.019 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:-1.862,-2.2977,-1.3735;-1.7826,-2.2741,-.3979;-2.8099,-2.3312,-1.5361;-1.1797,1.0585,1.4468;1.0172,-.2781,1.8883;.8815,-1.629,-1.2631;.5035,1.4499,1.9724;.8969,2.0025,1.2496;-1.5381,-1.9041,1.3292;-1.7919,-.9468,1.3065;.6233,1.9475,2.787;-2.114,-2.3159,1.9812;1.1529,-1.2376,1.7627;.2452,-1.591,1.7159;-2.0136,.7264,1.0594;-1.8368,.7188,.0974;1.7334,-1.4196,-.8706;1.5469,-1.3457,.096;2.2774,1.0359,-1.8482;1.6716,1.1358,-2.5893;2.0789,.1398,-1.4853;-1.3095,.4193,-1.6367;-1.4829,-.5447,-1.6289;-.3566,.4889,-1.5168;1.5003,2.8708,-.0404;1.7818,2.1995,-.7073;.7368,3.3026,-.4357; 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 1969 GEPOL Volume 1051.1607 GEPOL Surface-area 852.7134 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.6s -686.58924610 602.79381353 -1289.38305963 -2146.84513171 857.46207209 -0.08516313 -1368.87309338 682.28384727 2.00631028 44.999970170147 44.999970170147 89.999940340295 -45.100705249625 -4.020723190495 -49.121428440120 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3157 -530.2473 -530.0958 -530.0946 -530.0824 -530.0579 -530.0239 -529.8309 -529.8266 -30.5396 -30.3873 -30.2065 -30.1167 -30.0027 -29.8887 -29.6722 -29.5612 -29.4324 -16.2376 -16.1087 -15.9164 -15.8812 -15.8422 -15.8106 -15.7558 -15.6797 -15.6207 -13.3796 -12.9088 -12.7607 -12.4644 -12.3454 -12.2080 -12.0276 -11.8435 -11.4284 -10.1645 -10.1149 -10.0416 -10.0165 -10.0029 -9.9417 -9.8691 -9.7869 -9.7491 2.3972 3.7828 4.0326 4.9527 5.0682 5.6776 5.8671 6.5724 7.3309 7.7399 8.3064 8.6331 8.6998 9.2161 9.3985 9.5960 9.9858 10.2028 21.8661 22.5534 22.8624 22.9822 23.2074 23.8147 24.1885 24.5649 24.7983 24.9806 25.1846 25.4402 25.6562 26.0559 26.3626 26.9821 27.2116 27.4168 27.5913 27.8696 27.9546 28.5368 28.7791 29.2899 29.8657 30.2112 30.8337 31.0617 31.2523 31.7215 31.7712 32.2559 32.6440 32.7792 32.9075 33.4447 34.0163 34.3849 35.0038 36.1036 37.1705 37.8867 38.4300 39.2419 39.7105 46.5157 47.5899 47.8701 48.1969 48.2521 48.2687 48.3432 48.3553 48.4307 48.4950 48.5532 48.5862 48.7281 48.7338 48.7797 48.7958 48.8502 48.8715 48.9761 49.0225 49.2272 49.3377 49.4213 49.5765 49.9335 50.1869 51.2215 51.7309 52.6418 53.2816 53.7099 53.8652 54.5003 54.8578 55.0882 55.6957 67.6198 68.0932 68.5717 69.0172 69.3730 69.8836 69.9503 70.3378 70.6433 73.9209 74.0330 74.1677 74.5815 74.9151 75.2363 75.3550 76.0351 76.3444 686.7255 688.5993 690.1118 693.0495 694.0713 694.7869 695.5259 696.4829 696.5448 -0.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.911003 0.460998 0.459486 0.454769 0.455276 0.453422 -0.902369 0.473248 -0.898722 0.464733 0.468009 0.469227 -0.942845 0.451614 -0.944906 0.446980 -0.919708 0.458221 -0.915119 0.460972 0.466638 -0.917336 0.454589 0.445725 -0.916923 0.465322 0.459702 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9110 0.5390 0.5405 0.5452 0.5447 0.5466 8.9024 0.5268 8.8987 0.5353 0.5320 0.5308 8.9428 0.5484 8.9449 0.5530 8.9197 0.5418 8.9151 0.5390 0.5334 8.9173 0.5454 0.5543 8.9169 0.5347 0.5403 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9110 0.4610 0.4595 0.4548 0.4553 0.4534 -0.9024 0.4732 -0.8987 0.4647 0.4680 0.4692 -0.9428 0.4516 -0.9449 0.4470 -0.9197 0.4582 -0.9151 0.4610 0.4666 -0.9173 0.4546 0.4457 -0.9169 0.4653 0.4597 1.6305 0.8108 0.7734 0.8172 0.8161 0.7864 1.6842 0.8016 1.6862 0.8107 0.7657 0.7654 1.6033 0.8180 1.5987 0.8253 1.6229 0.8203 1.6353 0.7729 0.8096 1.6160 0.8199 0.8027 1.6289 0.8102 0.7731 1.6305 0.8108 0.7734 0.8172 0.8161 0.7864 1.6842 0.8016 1.6861 0.8107 0.7657 0.7654 1.6033 0.8180 1.5987 0.8253 1.6229 0.8203 1.6353 0.7729 0.8096 1.6160 0.8199 0.8027 1.6289 0.8102 0.7731 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6726 0.7741 0.1454 0.1364 0.1307 0.6852 0.1279 0.6872 0.7678 0.6222 0.7636 0.1766 0.6244 0.7634 0.1220 0.1804 0.6956 0.1744 0.6860 0.1408 0.6467 0.1632 0.7697 0.6454 0.1646 0.6742 0.7610 0.6458 0.7730 0 1 0 2 0 22 1 8 3 6 3 14 4 6 4 12 5 16 6 7 6 10 7 24 8 9 8 11 8 13 9 14 12 13 12 17 14 15 15 21 16 17 16 20 18 19 18 20 18 25 21 22 21 23 24 25 24 26 -0.010557174 -686.523552387021 -2.29998 0.00718 -2.29281 0.37528 0.03418 0.40946 0.24923 0.04681 0.29604 2.34782 5.96768