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:-.4654,2.7635,-1.0713;.1502,3.1987,-.4733;-.9328,2.1112,-.5074;.5599,1.7438,-2.0406;-1.5941,.8558,.5099;-2.4681,.9555,.8995;-1.2942,-1.5097,-.7474;-.3143,-1.3943,-.7878;-1.5947,-.0147,.0437;-1.4325,-2.1823,-.0733;1.1395,1.1338,-2.5507;.5613,.7596,-3.2223;1.3562,-.9343,-.7423;1.314,-.4872,.1248;1.3299,-.2025,-1.3959;.2755,-2.3222,2.6513;-.0122,-2.6267,1.7846;1.1327,-2.743,2.7719;.8863,.2798,1.7809;.0148,.5806,1.4721;.7011,-.591,2.1802; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 382.3011702861 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 0.011 sec Total time needed 0.017 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.4654,2.7635,-1.0713;.1502,3.1987,-.4733;-.9328,2.1112,-.5074;.5599,1.7438,-2.0406;-1.5941,.8558,.5099;-2.4681,.9555,.8995;-1.2942,-1.5097,-.7474;-.3143,-1.3943,-.7878;-1.5947,-.0147,.0437;-1.4325,-2.1823,-.0733;1.1395,1.1338,-2.5507;.5613,.7596,-3.2223;1.3562,-.9343,-.7423;1.314,-.4872,.1248;1.3299,-.2025,-1.3959;.2755,-2.3222,2.6513;-.0122,-2.6267,1.7846;1.1327,-2.743,2.7719;.8863,.2798,1.7809;.0148,.5806,1.4721;.7011,-.591,2.1802; 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 1555 GEPOL Volume 830.9939 GEPOL Surface-area 687.9513 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00268493 382.30117029 -916.30385521 -1497.30053627 580.99668106 -0.07517236 -1064.68630605 530.68362112 2.00625432 35.000005581748 35.000005581748 70.000011163495 -35.080029756626 -3.123300325817 -38.203330082443 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 -530.4503 -530.3202 -530.0924 -530.0662 -529.9694 -529.7643 -529.7326 -30.5166 -30.4219 -30.1389 -30.0359 -29.7760 -29.6363 -29.3536 -16.2659 -16.0626 -15.8912 -15.7895 -15.7459 -15.6176 -15.5343 -13.1454 -12.8614 -12.6343 -12.1929 -12.0751 -12.0100 -11.5483 -10.2467 -10.1978 -10.0160 -9.9639 -9.8840 -9.7627 -9.6451 2.6522 3.7895 4.6210 4.9082 5.3187 5.9573 7.1455 7.4994 8.1229 8.7134 9.0747 9.2499 9.6560 9.7639 22.4428 22.8738 23.0009 23.2061 23.5823 24.4767 24.8016 25.3602 25.6323 25.7437 26.0621 26.5630 26.8066 27.4569 27.5225 27.7001 28.0030 28.4298 28.7396 28.9929 30.3068 30.6295 31.4558 31.5473 31.9781 32.2298 32.8511 33.3808 33.6137 33.7566 34.6534 36.2591 36.5190 38.4060 39.7196 47.0040 47.6658 47.7644 48.1163 48.2773 48.3511 48.4677 48.5003 48.5892 48.6182 48.6858 48.7653 48.8889 48.9306 49.0585 49.2274 49.3084 49.4039 49.4877 49.7803 50.1272 51.5256 52.2880 53.5316 54.0386 54.1625 54.9441 56.0280 65.2055 68.3732 68.7060 68.8302 69.3403 69.7798 70.8358 72.7348 73.7815 74.3191 74.6031 75.0358 75.2498 75.4144 687.6803 688.5587 689.1328 694.3445 694.7326 694.9383 696.7973 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 -0.913154 0.459197 0.465003 0.457241 -0.899260 0.470453 -0.916830 0.455132 0.466633 0.463420 -0.917319 0.456240 -0.949447 0.437983 0.450248 -0.874330 0.467413 0.469314 -0.941868 0.446615 0.447317 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 8.9132 0.5408 0.5350 0.5428 8.8993 0.5295 8.9168 0.5449 0.5334 0.5366 8.9173 0.5438 8.9494 0.5620 0.5498 8.8743 0.5326 0.5307 8.9419 0.5534 0.5527 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 -0.9132 0.4592 0.4650 0.4572 -0.8993 0.4705 -0.9168 0.4551 0.4666 0.4634 -0.9173 0.4562 -0.9494 0.4380 0.4502 -0.8743 0.4674 0.4693 -0.9419 0.4466 0.4473 1.6309 0.7729 0.8079 0.8186 1.6835 0.7642 1.6268 0.8223 0.8080 0.7713 1.6199 0.7757 1.5873 0.8364 0.8250 1.6688 0.7709 0.7642 1.5909 0.8213 0.8229 1.6309 0.7729 0.8079 0.8186 1.6835 0.7642 1.6268 0.8223 0.8080 0.7713 1.6199 0.7757 1.5873 0.8364 0.8250 1.6688 0.7709 0.7642 1.5909 0.8213 0.8229 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7747 0.6668 0.1592 0.1397 0.6591 0.7616 0.6333 0.1106 0.6480 0.1704 0.7684 0.1739 0.7773 0.1530 0.6912 0.6735 0.1439 0.7587 0.7662 0.1285 0.7091 0.6963 0 1 0 2 0 3 2 4 3 10 4 5 4 8 4 19 6 7 6 8 6 9 7 12 10 11 10 14 12 13 12 14 13 18 15 16 15 17 15 20 18 19 18 20 -0.007258123 -533.955527820573 -1.33042 -0.27757 -1.60799 -1.18678 -0.12594 -1.31272 0.92845 0.21414 1.14259 2.36947 6.02271 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:-.4669,2.7632,-1.0723;.147,3.2025,-.4755;-.9319,2.1107,-.5066;.5595,1.7446,-2.0412;-1.5935,.8554,.5104;-2.4672,.9541,.9007;-1.293,-1.5096,-.7482;-.3128,-1.3958,-.7872;-1.5943,-.0139,.0418;-1.4334,-2.1808,-.0733;1.1399,1.1344,-2.5501;.5624,.7587,-3.2215;1.3575,-.9343,-.7426;1.315,-.4884,.1252;1.3287,-.2018,-1.3952;.2779,-2.3213,2.6526;-.0187,-2.6266,1.789;1.1337,-2.7465,2.7673;.8874,.2788,1.7808;.017,.5813,1.4704;.6992,-.5905,2.1819; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 382.2890580337 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 0.007 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:-.4669,2.7632,-1.0723;.147,3.2025,-.4755;-.9319,2.1107,-.5066;.5595,1.7446,-2.0412;-1.5935,.8554,.5104;-2.4672,.9541,.9007;-1.293,-1.5096,-.7482;-.3128,-1.3958,-.7872;-1.5943,-.0139,.0418;-1.4334,-2.1808,-.0733;1.1399,1.1344,-2.5501;.5624,.7587,-3.2215;1.3575,-.9343,-.7426;1.315,-.4884,.1252;1.3287,-.2018,-1.3952;.2779,-2.3213,2.6526;-.0187,-2.6266,1.789;1.1337,-2.7465,2.7673;.8874,.2788,1.7808;.017,.5813,1.4704;.6992,-.5905,2.1819; 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 1557 GEPOL Volume 830.9917 GEPOL Surface-area 687.8422 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -534.00268060 382.28905803 -916.29173863 -1497.27973753 580.98799890 -0.07524277 -1064.68625849 530.68357789 2.00625439 35.000005326338 35.000005326338 70.000010652676 -35.080022230909 -3.123310257368 -38.203332488277 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 -530.4523 -530.3192 -530.0943 -530.0664 -529.9701 -529.7627 -529.7299 -30.5165 -30.4222 -30.1390 -30.0356 -29.7753 -29.6360 -29.3524 -16.2654 -16.0629 -15.8903 -15.7904 -15.7470 -15.6156 -15.5354 -13.1457 -12.8613 -12.6352 -12.1924 -12.0731 -12.0097 -11.5484 -10.2478 -10.1984 -10.0163 -9.9632 -9.8830 -9.7619 -9.6442 2.6516 3.7888 4.6214 4.9081 5.3163 5.9586 7.1439 7.5055 8.1229 8.7146 9.0780 9.2526 9.6553 9.7666 22.4448 22.8713 23.0057 23.2040 23.5822 24.4791 24.8032 25.3589 25.6277 25.7393 26.0597 26.5636 26.8087 27.4590 27.5260 27.7006 27.9999 28.4330 28.7325 28.9898 30.3082 30.6320 31.4528 31.5503 31.9784 32.2317 32.8493 33.3825 33.6132 33.7576 34.6584 36.2543 36.5083 38.4054 39.7241 47.0054 47.6694 47.7643 48.1173 48.2773 48.3510 48.4679 48.4998 48.5892 48.6187 48.6855 48.7654 48.8897 48.9297 49.0577 49.2249 49.3082 49.4043 49.4879 49.7780 50.1282 51.5248 52.2905 53.5270 54.0433 54.1651 54.9500 56.0308 65.1998 68.3750 68.7094 68.8351 69.3511 69.7859 70.8474 72.7264 73.7734 74.3194 74.6061 75.0389 75.2525 75.4150 687.6835 688.5581 689.1319 694.3467 694.7377 694.9410 696.7966 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 -0.913187 0.459178 0.465053 0.457276 -0.899247 0.470460 -0.916840 0.455130 0.466621 0.463414 -0.917318 0.456239 -0.949495 0.437960 0.450231 -0.874285 0.467387 0.469392 -0.941935 0.446599 0.447365 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 8.9132 0.5408 0.5349 0.5427 8.8992 0.5295 8.9168 0.5449 0.5334 0.5366 8.9173 0.5438 8.9495 0.5620 0.5498 8.8743 0.5326 0.5306 8.9419 0.5534 0.5526 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 -0.9132 0.4592 0.4651 0.4573 -0.8992 0.4705 -0.9168 0.4551 0.4666 0.4634 -0.9173 0.4562 -0.9495 0.4380 0.4502 -0.8743 0.4674 0.4694 -0.9419 0.4466 0.4474 1.6309 0.7729 0.8079 0.8185 1.6835 0.7642 1.6268 0.8223 0.8080 0.7713 1.6200 0.7757 1.5872 0.8364 0.8250 1.6689 0.7709 0.7642 1.5909 0.8213 0.8228 1.6309 0.7729 0.8079 0.8185 1.6835 0.7642 1.6268 0.8223 0.8080 0.7713 1.6200 0.7757 1.5872 0.8364 0.8250 1.6689 0.7709 0.7642 1.5909 0.8213 0.8228 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7747 0.6667 0.1592 0.1397 0.6591 0.7616 0.6334 0.1105 0.6480 0.1704 0.7684 0.1739 0.7773 0.1530 0.6912 0.6735 0.1439 0.7588 0.7661 0.1286 0.7091 0.6962 0 1 0 2 0 3 2 4 3 10 4 5 4 8 4 19 6 7 6 8 6 9 7 12 10 11 10 14 12 13 12 14 13 18 15 16 15 17 15 20 18 19 18 20 -0.007257071 -533.955519507512 -1.34377 -0.27819 -1.62197 -1.18657 -0.12616 -1.31273 0.92783 0.21478 1.14261 2.37899 6.04692 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:-.467,2.764,-1.0726;.1475,3.2011,-.4749;-.933,2.111,-.5083;.5596,1.7445,-2.0409;-1.5934,.856,.51;-2.4669,.955,.9007;-1.2935,-1.5094,-.7478;-.3135,-1.3948,-.7883;-1.5939,-.0145,.0438;-1.4324,-2.1813,-.0733;1.1396,1.134,-2.5499;.5619,.7591,-3.2216;1.357,-.9344,-.7422;1.3148,-.4876,.1252;1.3295,-.2024,-1.3955;.2758,-2.322,2.652;-.0157,-2.6265,1.7866;1.1322,-2.745,2.7702;.8872,.2791,1.7812;.0159,.5798,1.4717;.7016,-.5916,2.1805; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 382.2869741729 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 0.012 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" 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:-.467,2.764,-1.0726;.1475,3.2011,-.4749;-.933,2.111,-.5083;.5596,1.7445,-2.0409;-1.5934,.856,.51;-2.4669,.955,.9007;-1.2935,-1.5094,-.7478;-.3135,-1.3948,-.7883;-1.5939,-.0145,.0438;-1.4324,-2.1813,-.0733;1.1396,1.134,-2.5499;.5619,.7591,-3.2216;1.357,-.9344,-.7422;1.3148,-.4876,.1252;1.3295,-.2024,-1.3955;.2758,-2.322,2.652;-.0157,-2.6265,1.7866;1.1322,-2.745,2.7702;.8872,.2791,1.7812;.0159,.5798,1.4717;.7016,-.5916,2.1805; 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 1555 GEPOL Volume 831.0038 GEPOL Surface-area 687.9252 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00269182 382.28697417 -916.28966599 -1497.27241977 580.98275378 -0.07522093 -1064.68620518 530.68351336 2.00625453 35.000005244879 35.000005244879 70.000010489757 -35.080008569104 -3.123302576013 -38.203311145118 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 -530.4494 -530.3187 -530.0944 -530.0672 -529.9704 -529.7638 -529.7334 -30.5166 -30.4221 -30.1391 -30.0360 -29.7759 -29.6364 -29.3533 -16.2653 -16.0630 -15.8909 -15.7903 -15.7469 -15.6173 -15.5345 -13.1452 -12.8616 -12.6347 -12.1932 -12.0745 -12.0099 -11.5487 -10.2467 -10.1975 -10.0169 -9.9641 -9.8839 -9.7627 -9.6450 2.6518 3.7894 4.6212 4.9079 5.3175 5.9576 7.1448 7.5035 8.1228 8.7148 9.0761 9.2503 9.6552 9.7642 22.4441 22.8724 23.0026 23.2048 23.5831 24.4777 24.8017 25.3608 25.6309 25.7422 26.0599 26.5634 26.8077 27.4585 27.5226 27.6983 28.0029 28.4314 28.7370 28.9920 30.3085 30.6307 31.4540 31.5474 31.9764 32.2293 32.8518 33.3823 33.6144 33.7552 34.6561 36.2584 36.5195 38.4070 39.7249 47.0056 47.6670 47.7650 48.1167 48.2771 48.3512 48.4668 48.5001 48.5889 48.6186 48.6860 48.7651 48.8890 48.9302 49.0582 49.2268 49.3083 49.4039 49.4875 49.7803 50.1255 51.5249 52.2879 53.5311 54.0364 54.1628 54.9464 56.0282 65.2058 68.3731 68.7049 68.8293 69.3438 69.7827 70.8374 72.7340 73.7773 74.3233 74.6085 75.0349 75.2474 75.4124 687.6824 688.5591 689.1325 694.3460 694.7353 694.9374 696.7956 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 -0.913190 0.459202 0.465005 0.457264 -0.899242 0.470450 -0.916833 0.455106 0.466636 0.463436 -0.917296 0.456249 -0.949492 0.437978 0.450224 -0.874325 0.467448 0.469316 -0.941915 0.446606 0.447373 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 8.9132 0.5408 0.5350 0.5427 8.8992 0.5296 8.9168 0.5449 0.5334 0.5366 8.9173 0.5438 8.9495 0.5620 0.5498 8.8743 0.5326 0.5307 8.9419 0.5534 0.5526 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 -0.9132 0.4592 0.4650 0.4573 -0.8992 0.4704 -0.9168 0.4551 0.4666 0.4634 -0.9173 0.4562 -0.9495 0.4380 0.4502 -0.8743 0.4674 0.4693 -0.9419 0.4466 0.4474 1.6309 0.7729 0.8079 0.8185 1.6835 0.7642 1.6268 0.8223 0.8080 0.7713 1.6200 0.7757 1.5873 0.8364 0.8250 1.6688 0.7709 0.7642 1.5909 0.8213 0.8228 1.6309 0.7729 0.8079 0.8185 1.6835 0.7642 1.6268 0.8223 0.8080 0.7713 1.6200 0.7757 1.5873 0.8364 0.8250 1.6688 0.7709 0.7642 1.5909 0.8213 0.8228 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7747 0.6668 0.1591 0.1397 0.6591 0.7616 0.6334 0.1106 0.6480 0.1704 0.7684 0.1738 0.7773 0.1530 0.6911 0.6735 0.1439 0.7587 0.7662 0.1286 0.7091 0.6962 0 1 0 2 0 3 2 4 3 10 4 5 4 8 4 19 6 7 6 8 6 9 7 12 10 11 10 14 12 13 12 14 13 18 15 16 15 17 15 20 18 19 18 20 -0.007257442 -533.955533124567 -1.33474 -0.27762 -1.61236 -1.18861 -0.12605 -1.31465 0.92783 0.21442 1.14225 2.37334 6.03255 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:-.467,2.764,-1.0726;.1475,3.2011,-.4749;-.933,2.111,-.5083;.5596,1.7445,-2.0409;-1.5934,.856,.51;-2.4669,.955,.9007;-1.2935,-1.5094,-.7478;-.3135,-1.3948,-.7883;-1.5939,-.0145,.0438;-1.4324,-2.1813,-.0733;1.1396,1.134,-2.5499;.5619,.7591,-3.2216;1.357,-.9344,-.7422;1.3148,-.4876,.1252;1.3295,-.2024,-1.3955;.2758,-2.322,2.652;-.0157,-2.6265,1.7866;1.1322,-2.745,2.7702;.8872,.2791,1.7812;.0159,.5798,1.4717;.7016,-.5916,2.1805; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 382.2869741729 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 0.030 sec Total time needed 0.035 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:-.467,2.764,-1.0726;.1475,3.2011,-.4749;-.933,2.111,-.5083;.5596,1.7445,-2.0409;-1.5934,.856,.51;-2.4669,.955,.9007;-1.2935,-1.5094,-.7478;-.3135,-1.3948,-.7883;-1.5939,-.0145,.0438;-1.4324,-2.1813,-.0733;1.1396,1.134,-2.5499;.5619,.7591,-3.2216;1.357,-.9344,-.7422;1.3148,-.4876,.1252;1.3295,-.2024,-1.3955;.2758,-2.322,2.652;-.0157,-2.6265,1.7866;1.1322,-2.745,2.7702;.8872,.2791,1.7812;.0159,.5798,1.4717;.7016,-.5916,2.1805; 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 1555 GEPOL Volume 831.0038 GEPOL Surface-area 687.9252 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00269618 382.28697417 -916.28967036 -1497.27247163 580.98280127 -0.07522361 -1064.68626931 530.68357312 2.00625443 35.000005254710 35.000005254710 70.000010509420 -35.080007055309 -3.123301882351 -38.203308937661 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 -530.4520 -530.3199 -530.0937 -530.0663 -529.9701 -529.7645 -529.7308 -30.5168 -30.4227 -30.1390 -30.0358 -29.7759 -29.6364 -29.3529 -16.2655 -16.0636 -15.8908 -15.7902 -15.7468 -15.6170 -15.5342 -13.1454 -12.8614 -12.6351 -12.1931 -12.0747 -12.0097 -11.5486 -10.2473 -10.1978 -10.0167 -9.9639 -9.8837 -9.7626 -9.6445 2.6517 3.7892 4.6211 4.9081 5.3174 5.9576 7.1448 7.5032 8.1229 8.7148 9.0762 9.2505 9.6552 9.7645 22.4442 22.8724 23.0026 23.2049 23.5832 24.4776 24.8018 25.3610 25.6307 25.7420 26.0599 26.5634 26.8077 27.4586 27.5225 27.6984 28.0028 28.4314 28.7370 28.9922 30.3082 30.6306 31.4540 31.5475 31.9763 32.2293 32.8519 33.3821 33.6145 33.7551 34.6561 36.2585 36.5194 38.4068 39.7251 47.0054 47.6670 47.7646 48.1166 48.2772 48.3512 48.4667 48.4996 48.5891 48.6187 48.6860 48.7652 48.8891 48.9302 49.0584 49.2265 49.3084 49.4041 49.4877 49.7804 50.1257 51.5250 52.2878 53.5312 54.0364 54.1630 54.9464 56.0282 65.2053 68.3732 68.7051 68.8294 69.3437 69.7827 70.8376 72.7336 73.7772 74.3234 74.6085 75.0351 75.2478 75.4124 687.6815 688.5585 689.1329 694.3456 694.7354 694.9377 696.7966 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 -0.913174 0.459197 0.464999 0.457252 -0.899240 0.470453 -0.916824 0.455111 0.466631 0.463432 -0.917295 0.456249 -0.949480 0.437968 0.450234 -0.874327 0.467447 0.469327 -0.941909 0.446587 0.447363 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 8.9132 0.5408 0.5350 0.5427 8.8992 0.5295 8.9168 0.5449 0.5334 0.5366 8.9173 0.5438 8.9495 0.5620 0.5498 8.8743 0.5326 0.5307 8.9419 0.5534 0.5526 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 -0.9132 0.4592 0.4650 0.4573 -0.8992 0.4705 -0.9168 0.4551 0.4666 0.4634 -0.9173 0.4562 -0.9495 0.4380 0.4502 -0.8743 0.4674 0.4693 -0.9419 0.4466 0.4474 1.6309 0.7729 0.8079 0.8185 1.6835 0.7642 1.6268 0.8223 0.8080 0.7713 1.6200 0.7757 1.5873 0.8364 0.8250 1.6688 0.7709 0.7642 1.5909 0.8213 0.8228 1.6309 0.7729 0.8079 0.8185 1.6835 0.7642 1.6268 0.8223 0.8080 0.7713 1.6200 0.7757 1.5873 0.8364 0.8250 1.6688 0.7709 0.7642 1.5909 0.8213 0.8228 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7747 0.6668 0.1591 0.1397 0.6591 0.7616 0.6333 0.1106 0.6480 0.1704 0.7684 0.1738 0.7773 0.1530 0.6912 0.6735 0.1439 0.7587 0.7662 0.1286 0.7091 0.6962 0 1 0 2 0 3 2 4 3 10 4 5 4 8 4 19 6 7 6 8 6 9 7 12 10 11 10 14 12 13 12 14 13 18 15 16 15 17 15 20 18 19 18 20 -0.007257442 -533.955537486677 -1.33474 -0.27773 -1.61247 -1.18861 -0.12603 -1.31463 0.92783 0.21433 1.14217 2.37337 6.03261