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:.139,1.1184,-1.7795;.2292,1.686,-2.5507;-.6853,1.4062,-1.3259;1.4094,1.0142,-.4371;-2.1327,1.663,-.3784;-2.0974,.8059,.0934;-1.6478,-.7632,.8243;-2.3274,-1.3808,1.1111;-2.857,1.5661,-1.0042;-1.1732,-1.1935,.0689;1.9826,.8205,.3276;1.3661,.8045,1.0884;-.268,-1.6816,-1.286;.6064,-1.8508,-.8726;-.163,-.7972,-1.6756;2.1853,-1.867,-.044;2.1899,-.894,.1151;1.9809,-2.2481,.8153;.112,.6754,2.3845;-.2964,1.5454,2.3377;-.519,.0934,1.9163; 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 395.1355066291 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 3.353e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.019 sec Total time needed 0.025 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:.139,1.1184,-1.7795;.2292,1.686,-2.5507;-.6853,1.4062,-1.3259;1.4094,1.0142,-.4371;-2.1327,1.663,-.3784;-2.0974,.8059,.0934;-1.6478,-.7632,.8243;-2.3274,-1.3808,1.1111;-2.857,1.5661,-1.0042;-1.1732,-1.1935,.0689;1.9826,.8205,.3276;1.3661,.8045,1.0884;-.268,-1.6816,-1.286;.6064,-1.8508,-.8726;-.163,-.7972,-1.6756;2.1853,-1.867,-.044;2.1899,-.894,.1151;1.9809,-2.2481,.8153;.112,.6754,2.3845;-.2964,1.5454,2.3377;-.519,.0934,1.9163; 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 817.2170 GEPOL Surface-area 658.1285 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01020195 395.13550663 -929.14570858 -1523.06090667 593.91519809 -0.06320799 -1064.67578083 530.66557888 2.00630269 34.999955492713 34.999955492713 69.999910985426 -35.078258461668 -3.126657361430 -38.204915823099 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 -530.3395 -530.2198 -530.1500 -530.0729 -529.9646 -529.9194 -529.7636 -30.5554 -30.2150 -30.1491 -30.0430 -29.8586 -29.6051 -29.4186 -16.3512 -16.0770 -15.8745 -15.8012 -15.7512 -15.6213 -15.5925 -13.2061 -13.0027 -12.4775 -12.2524 -12.2009 -11.8699 -11.4737 -10.2320 -10.1626 -10.0127 -9.9590 -9.9105 -9.8396 -9.6918 2.8756 4.4335 4.4505 4.9281 5.2700 6.5115 6.7040 7.9798 8.1666 8.7336 9.1263 9.3608 9.4989 9.7375 22.2714 22.6716 23.2736 23.4219 23.7382 24.3331 24.6125 24.9827 25.4333 25.9269 26.2181 26.5636 26.8320 27.2282 27.7200 27.9578 28.3499 28.7149 29.2385 29.8984 30.2705 31.2438 31.2753 31.6383 32.2640 32.5471 32.9346 33.2950 33.7599 34.1963 35.2738 36.3327 37.5628 38.6183 39.4609 46.5369 47.5032 48.1120 48.2489 48.3839 48.4235 48.4401 48.4926 48.5352 48.6395 48.7112 48.7516 48.8373 48.9620 49.1247 49.1905 49.2689 49.3667 49.5136 50.0808 51.1146 52.3885 53.2791 53.4281 53.5434 54.3962 54.9295 55.8645 67.9286 68.2147 68.7284 69.0013 69.6223 69.9705 70.6722 73.3528 73.9431 74.4781 74.6002 74.6443 75.2200 75.4374 686.9442 689.1587 691.5496 694.0205 694.5370 695.4738 696.4609 -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 -0.900685 0.466974 0.463238 0.449937 -0.909241 0.463559 -0.900905 0.471513 0.461255 0.467297 -0.946819 0.447141 -0.935892 0.451162 0.449686 -0.918003 0.454172 0.455540 -0.910593 0.457674 0.462988 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 8.9007 0.5330 0.5368 0.5501 8.9092 0.5364 8.9009 0.5285 0.5387 0.5327 8.9468 0.5529 8.9359 0.5488 0.5503 8.9180 0.5458 0.5445 8.9106 0.5423 0.5370 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 -0.9007 0.4670 0.4632 0.4499 -0.9092 0.4636 -0.9009 0.4715 0.4613 0.4673 -0.9468 0.4471 -0.9359 0.4512 0.4497 -0.9180 0.4542 0.4555 -0.9106 0.4577 0.4630 1.6732 0.7674 0.8098 0.8207 1.6346 0.8070 1.6846 0.7634 0.7721 0.8089 1.5926 0.8270 1.6099 0.8247 0.8158 1.6191 0.8233 0.7769 1.6306 0.7751 0.8085 1.6732 0.7674 0.8098 0.8207 1.6346 0.8070 1.6846 0.7634 0.7721 0.8089 1.5926 0.8270 1.6099 0.8247 0.8158 1.6191 0.8233 0.7769 1.6306 0.7751 0.8085 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7650 0.6472 0.1227 0.1043 0.1603 0.6968 0.6717 0.7730 0.1328 0.7607 0.6241 0.1272 0.1813 0.6812 0.1674 0.1461 0.6714 0.7117 0.1547 0.6548 0.7778 0.7753 0.6791 0 1 0 2 0 3 0 14 2 4 3 10 4 5 4 8 5 6 6 7 6 9 6 20 9 12 10 11 10 16 11 18 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.007657058 -533.958251348342 -2.56164 -0.34083 -2.90247 0.52119 0.06752 0.58871 -0.34678 0.01121 -0.33557 2.98053 7.57589 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:.1382,1.1183,-1.779;.2283,1.6848,-2.551;-.685,1.4079,-1.3245;1.4093,1.0154,-.4372;-2.1349,1.664,-.38;-2.0952,.8088,.0955;-1.6482,-.7628,.8238;-2.3282,-1.38,1.1105;-2.8569,1.5598,-1.0072;-1.1735,-1.1936,.0687;1.9829,.8202,.3268;1.367,.8041,1.088;-.2677,-1.6812,-1.2861;.6058,-1.8504,-.8708;-.1617,-.7972,-1.6763;2.1862,-1.8676,-.0437;2.1908,-.8944,.1133;1.9778,-2.2468,.8156;.1136,.6738,2.3831;-.2952,1.5442,2.345;-.5201,.0953,1.9143; 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 395.1206414780 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 3.353e-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:.1382,1.1183,-1.779;.2283,1.6848,-2.551;-.685,1.4079,-1.3245;1.4093,1.0154,-.4372;-2.1349,1.664,-.38;-2.0952,.8088,.0955;-1.6482,-.7628,.8238;-2.3282,-1.38,1.1105;-2.8569,1.5598,-1.0072;-1.1735,-1.1936,.0687;1.9829,.8202,.3268;1.367,.8041,1.088;-.2677,-1.6812,-1.2861;.6058,-1.8504,-.8708;-.1617,-.7972,-1.6763;2.1862,-1.8676,-.0437;2.1908,-.8944,.1133;1.9778,-2.2468,.8156;.1136,.6738,2.3831;-.2952,1.5442,2.345;-.5201,.0953,1.9143; 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 817.3052 GEPOL Surface-area 658.0814 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01019675 395.12064148 -929.13083823 -1523.02952958 593.89869135 -0.06321847 -1064.67535897 530.66516222 2.00630347 34.999955681457 34.999955681457 69.999911362914 -35.078179518335 -3.126650873268 -38.204830391603 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 -530.3383 -530.2192 -530.1542 -530.0747 -529.9638 -529.9207 -529.7624 -30.5553 -30.2153 -30.1488 -30.0429 -29.8590 -29.6049 -29.4180 -16.3505 -16.0775 -15.8751 -15.8008 -15.7501 -15.6210 -15.5940 -13.2054 -13.0046 -12.4775 -12.2562 -12.1973 -11.8714 -11.4733 -10.2317 -10.1638 -10.0122 -9.9583 -9.9092 -9.8414 -9.6912 2.8754 4.4335 4.4494 4.9284 5.2702 6.5121 6.7027 7.9773 8.1689 8.7357 9.1254 9.3605 9.5022 9.7344 22.2697 22.6762 23.2752 23.4121 23.7422 24.3302 24.6154 24.9798 25.4307 25.9295 26.2157 26.5657 26.8318 27.2238 27.7207 27.9613 28.3453 28.7124 29.2430 29.8995 30.2667 31.2521 31.2748 31.6404 32.2598 32.5401 32.9398 33.2914 33.7585 34.2041 35.2598 36.3298 37.5686 38.6262 39.4569 46.5367 47.5049 48.1090 48.2497 48.3815 48.4240 48.4395 48.4916 48.5351 48.6396 48.7103 48.7501 48.8376 48.9603 49.1236 49.1867 49.2697 49.3647 49.5170 50.0803 51.1123 52.3915 53.2794 53.4315 53.5439 54.3972 54.9381 55.8675 67.9459 68.2014 68.7224 68.9953 69.6194 69.9733 70.6751 73.3603 73.9363 74.4722 74.5948 74.6483 75.2279 75.4439 686.9460 689.1611 691.5485 694.0272 694.5298 695.4719 696.4609 -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 -0.900607 0.466975 0.463212 0.449931 -0.909252 0.463519 -0.900926 0.471527 0.461289 0.467301 -0.946897 0.447174 -0.935884 0.451128 0.449687 -0.918000 0.454137 0.455552 -0.910628 0.457678 0.463085 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 8.9006 0.5330 0.5368 0.5501 8.9093 0.5365 8.9009 0.5285 0.5387 0.5327 8.9469 0.5528 8.9359 0.5489 0.5503 8.9180 0.5459 0.5444 8.9106 0.5423 0.5369 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 -0.9006 0.4670 0.4632 0.4499 -0.9093 0.4635 -0.9009 0.4715 0.4613 0.4673 -0.9469 0.4472 -0.9359 0.4511 0.4497 -0.9180 0.4541 0.4556 -0.9106 0.4577 0.4631 1.6734 0.7674 0.8099 0.8207 1.6346 0.8070 1.6845 0.7634 0.7721 0.8089 1.5926 0.8270 1.6099 0.8247 0.8158 1.6191 0.8233 0.7769 1.6306 0.7751 0.8084 1.6734 0.7674 0.8099 0.8207 1.6346 0.8070 1.6845 0.7634 0.7721 0.8089 1.5926 0.8270 1.6099 0.8247 0.8158 1.6191 0.8233 0.7769 1.6306 0.7751 0.8084 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7650 0.6473 0.1227 0.1044 0.1603 0.6968 0.6718 0.7730 0.1327 0.7606 0.6241 0.1273 0.1813 0.6811 0.1674 0.1462 0.6714 0.7116 0.1547 0.6549 0.7778 0.7754 0.6790 0 1 0 2 0 3 0 14 2 4 3 10 4 5 4 8 5 6 6 7 6 9 6 20 9 12 10 11 10 16 11 18 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.007657010 -533.958245636846 -2.56106 -0.34140 -2.90246 0.52346 0.06771 0.59117 -0.33766 0.01152 -0.32614 2.97995 7.57443 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:.1387,1.1186,-1.7788;.2289,1.6852,-2.5508;-.6861,1.4063,-1.326;1.4096,1.0147,-.4371;-2.1341,1.6633,-.3791;-2.0968,.8063,.0929;-1.6478,-.7628,.8245;-2.3279,-1.3799,1.111;-2.857,1.5637,-1.006;-1.1735,-1.1933,.069;1.9829,.8205,.3274;1.3665,.8043,1.0883;-.2679,-1.6811,-1.2859;.6063,-1.8504,-.8721;-.1626,-.7968,-1.6757;2.1857,-1.8671,-.0439;2.1903,-.8942,.1149;1.9792,-2.2478,.8151;.113,.6745,2.3846;-.2957,1.5446,2.3414;-.5183,.094,1.915; 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 395.1252128293 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 3.353e-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:.1387,1.1186,-1.7788;.2289,1.6852,-2.5508;-.6861,1.4063,-1.326;1.4096,1.0147,-.4371;-2.1341,1.6633,-.3791;-2.0968,.8063,.0929;-1.6478,-.7628,.8245;-2.3279,-1.3799,1.111;-2.857,1.5637,-1.006;-1.1735,-1.1933,.069;1.9829,.8205,.3274;1.3665,.8043,1.0883;-.2679,-1.6811,-1.2859;.6063,-1.8504,-.8721;-.1626,-.7968,-1.6757;2.1857,-1.8671,-.0439;2.1903,-.8942,.1149;1.9792,-2.2478,.8151;.113,.6745,2.3846;-.2957,1.5446,2.3414;-.5183,.094,1.915; 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 817.2529 GEPOL Surface-area 658.1350 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01020019 395.12521283 -929.13541302 -1523.03823049 593.90281747 -0.06325191 -1064.67554046 530.66534027 2.00630314 34.999955919870 34.999955919870 69.999911839741 -35.078238830454 -3.126656221041 -38.204895051496 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 -530.3379 -530.2198 -530.1498 -530.0741 -529.9665 -529.9199 -529.7623 -30.5554 -30.2153 -30.1493 -30.0429 -29.8592 -29.6048 -29.4185 -16.3511 -16.0773 -15.8743 -15.8012 -15.7510 -15.6212 -15.5928 -13.2051 -13.0035 -12.4772 -12.2541 -12.2004 -11.8695 -11.4740 -10.2314 -10.1624 -10.0135 -9.9594 -9.9102 -9.8402 -9.6915 2.8756 4.4334 4.4500 4.9286 5.2695 6.5115 6.7034 7.9800 8.1679 8.7351 9.1263 9.3604 9.5003 9.7360 22.2709 22.6744 23.2751 23.4189 23.7398 24.3321 24.6135 24.9819 25.4332 25.9277 26.2181 26.5660 26.8307 27.2276 27.7186 27.9598 28.3482 28.7138 29.2400 29.8995 30.2713 31.2487 31.2754 31.6384 32.2642 32.5442 32.9361 33.2919 33.7581 34.1985 35.2689 36.3333 37.5636 38.6220 39.4619 46.5374 47.5034 48.1108 48.2489 48.3834 48.4236 48.4403 48.4923 48.5355 48.6401 48.7109 48.7508 48.8372 48.9615 49.1247 49.1891 49.2704 49.3664 49.5147 50.0799 51.1116 52.3896 53.2774 53.4286 53.5446 54.3968 54.9318 55.8658 67.9401 68.2152 68.7258 68.9995 69.6202 69.9729 70.6742 73.3576 73.9459 74.4760 74.5972 74.6426 75.2208 75.4352 686.9446 689.1599 691.5510 694.0253 694.5373 695.4739 696.4611 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 -0.900631 0.466983 0.463217 0.449931 -0.909237 0.463578 -0.900904 0.471527 0.461220 0.467310 -0.946862 0.447180 -0.935894 0.451107 0.449696 -0.917984 0.454171 0.455537 -0.910668 0.457703 0.463020 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 8.9006 0.5330 0.5368 0.5501 8.9092 0.5364 8.9009 0.5285 0.5388 0.5327 8.9469 0.5528 8.9359 0.5489 0.5503 8.9180 0.5458 0.5445 8.9107 0.5423 0.5370 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 -0.9006 0.4670 0.4632 0.4499 -0.9092 0.4636 -0.9009 0.4715 0.4612 0.4673 -0.9469 0.4472 -0.9359 0.4511 0.4497 -0.9180 0.4542 0.4555 -0.9107 0.4577 0.4630 1.6733 0.7674 0.8099 0.8207 1.6346 0.8070 1.6846 0.7634 0.7722 0.8089 1.5926 0.8270 1.6099 0.8247 0.8158 1.6191 0.8233 0.7769 1.6305 0.7751 0.8084 1.6733 0.7674 0.8099 0.8207 1.6346 0.8070 1.6846 0.7634 0.7722 0.8089 1.5926 0.8270 1.6099 0.8247 0.8158 1.6191 0.8233 0.7769 1.6305 0.7751 0.8084 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7650 0.6473 0.1227 0.1044 0.1603 0.6968 0.6717 0.7730 0.1328 0.7606 0.6241 0.1273 0.1813 0.6811 0.1674 0.1461 0.6714 0.7116 0.1547 0.6549 0.7778 0.7754 0.6790 0 1 0 2 0 3 0 14 2 4 3 10 4 5 4 8 5 6 6 7 6 9 6 20 9 12 10 11 10 16 11 18 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.007657043 -533.958248976002 -2.56209 -0.34109 -2.90318 0.52014 0.06755 0.58769 -0.34747 0.01086 -0.33661 2.98113 7.57744 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:.1387,1.1186,-1.7788;.2289,1.6852,-2.5508;-.6861,1.4063,-1.326;1.4096,1.0147,-.4371;-2.1341,1.6633,-.3791;-2.0968,.8063,.0929;-1.6478,-.7628,.8245;-2.3279,-1.3799,1.111;-2.857,1.5637,-1.006;-1.1735,-1.1933,.069;1.9829,.8205,.3274;1.3665,.8043,1.0883;-.2679,-1.6811,-1.2859;.6063,-1.8504,-.8721;-.1626,-.7968,-1.6757;2.1857,-1.8671,-.0439;2.1903,-.8942,.1149;1.9792,-2.2478,.8151;.113,.6745,2.3846;-.2957,1.5446,2.3414;-.5183,.094,1.915; 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 395.1252128293 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 3.353e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.013 sec 0 1 pbeh-3c DEFGRID2 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:.1387,1.1186,-1.7788;.2289,1.6852,-2.5508;-.6861,1.4063,-1.326;1.4096,1.0147,-.4371;-2.1341,1.6633,-.3791;-2.0968,.8063,.0929;-1.6478,-.7628,.8245;-2.3279,-1.3799,1.111;-2.857,1.5637,-1.006;-1.1735,-1.1933,.069;1.9829,.8205,.3274;1.3665,.8043,1.0883;-.2679,-1.6811,-1.2859;.6063,-1.8504,-.8721;-.1626,-.7968,-1.6757;2.1857,-1.8671,-.0439;2.1903,-.8942,.1149;1.9792,-2.2478,.8151;.113,.6745,2.3846;-.2957,1.5446,2.3414;-.5183,.094,1.915; 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 817.2529 GEPOL Surface-area 658.1350 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01021571 395.12521283 -929.13542854 -1523.03843018 593.90300164 -0.06324509 -1064.67580497 530.66558927 2.00630270 34.999955925271 34.999955925271 69.999911850542 -35.078219352284 -3.126655345349 -38.204874697633 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 -530.3391 -530.2188 -530.1537 -530.0744 -529.9638 -529.9200 -529.7643 -30.5557 -30.2154 -30.1493 -30.0430 -29.8593 -29.6051 -29.4185 -16.3514 -16.0773 -15.8746 -15.8017 -15.7505 -15.6214 -15.5928 -13.2054 -13.0037 -12.4777 -12.2539 -12.2007 -11.8695 -11.4743 -10.2319 -10.1626 -10.0141 -9.9594 -9.9101 -9.8400 -9.6918 2.8755 4.4336 4.4500 4.9284 5.2697 6.5117 6.7033 7.9798 8.1676 8.7349 9.1260 9.3602 9.5002 9.7360 22.2710 22.6743 23.2750 23.4188 23.7396 24.3321 24.6135 24.9819 25.4331 25.9280 26.2178 26.5658 26.8307 27.2273 27.7186 27.9598 28.3481 28.7138 29.2400 29.8996 30.2709 31.2485 31.2755 31.6385 32.2637 32.5437 32.9363 33.2918 33.7578 34.1986 35.2686 36.3333 37.5634 38.6221 39.4617 46.5371 47.5034 48.1102 48.2489 48.3836 48.4237 48.4399 48.4920 48.5352 48.6402 48.7106 48.7506 48.8372 48.9611 49.1245 49.1894 49.2699 49.3663 49.5149 50.0796 51.1115 52.3893 53.2772 53.4285 53.5443 54.3967 54.9319 55.8657 67.9401 68.2148 68.7261 68.9993 69.6202 69.9726 70.6741 73.3570 73.9458 74.4760 74.5973 74.6425 75.2205 75.4351 686.9439 689.1596 691.5512 694.0249 694.5368 695.4727 696.4608 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 -0.900624 0.466984 0.463211 0.449943 -0.909253 0.463564 -0.900898 0.471533 0.461238 0.467317 -0.946864 0.447162 -0.935898 0.451116 0.449692 -0.917971 0.454160 0.455534 -0.910652 0.457693 0.463014 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 8.9006 0.5330 0.5368 0.5501 8.9093 0.5364 8.9009 0.5285 0.5388 0.5327 8.9469 0.5528 8.9359 0.5489 0.5503 8.9180 0.5458 0.5445 8.9107 0.5423 0.5370 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 -0.9006 0.4670 0.4632 0.4499 -0.9093 0.4636 -0.9009 0.4715 0.4612 0.4673 -0.9469 0.4472 -0.9359 0.4511 0.4497 -0.9180 0.4542 0.4555 -0.9107 0.4577 0.4630 1.6733 0.7674 0.8099 0.8207 1.6346 0.8070 1.6846 0.7634 0.7721 0.8089 1.5926 0.8270 1.6099 0.8247 0.8158 1.6191 0.8233 0.7769 1.6305 0.7751 0.8085 1.6733 0.7674 0.8099 0.8207 1.6346 0.8070 1.6846 0.7634 0.7721 0.8089 1.5926 0.8270 1.6099 0.8247 0.8158 1.6191 0.8233 0.7769 1.6305 0.7751 0.8085 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7650 0.6473 0.1227 0.1044 0.1603 0.6968 0.6717 0.7730 0.1328 0.7606 0.6241 0.1273 0.1813 0.6811 0.1674 0.1462 0.6714 0.7116 0.1547 0.6549 0.7778 0.7754 0.6790 0 1 0 2 0 3 0 14 2 4 3 10 4 5 4 8 5 6 6 7 6 9 6 20 9 12 10 11 10 16 11 18 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.007657043 -533.958264492874 -2.56209 -0.34104 -2.90313 0.52014 0.06761 0.58775 -0.34747 0.01104 -0.33643 2.98107 7.57728