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:.8676,1.0416,1.3133;.3188,.2775,1.5163;.3356,1.5565,.6644;2.2995,.382,.6413;-3.0342,1.2729,.3002;-2.7071,.3639,.4913;-1.9833,-1.1857,.7578;-1.3628,-1.1989,-.0081;-3.2388,1.6432,1.1645;-2.6312,-1.8693,.5624;3.1137,-.0609,.3053;3.5867,-.3245,1.1004;-.3006,-1.0538,-1.3518;.5249,-1.544,-1.1264;-.0534,-.1274,-1.2653;2.0052,-2.3052,-.6884;2.4479,-2.4809,-1.5244;2.4663,-1.5124,-.3242;-.6964,2.457,-.3966;-.5206,2.1761,-1.3003;-1.5689,2.0562,-.1726; 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 374.4856217921 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 3.250e-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:.8676,1.0416,1.3133;.3188,.2775,1.5163;.3356,1.5565,.6644;2.2995,.382,.6413;-3.0342,1.2729,.3002;-2.7071,.3639,.4913;-1.9833,-1.1857,.7578;-1.3628,-1.1989,-.0081;-3.2388,1.6432,1.1645;-2.6312,-1.8693,.5624;3.1137,-.0609,.3053;3.5867,-.3245,1.1004;-.3006,-1.0538,-1.3518;.5249,-1.544,-1.1264;-.0534,-.1274,-1.2653;2.0052,-2.3052,-.6884;2.4479,-2.4809,-1.5244;2.4663,-1.5124,-.3242;-.6964,2.457,-.3966;-.5206,2.1761,-1.3003;-1.5689,2.0562,-.1726; 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 1560 GEPOL Volume 828.7104 GEPOL Surface-area 699.0815 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00147571 374.48562179 -908.48709750 -1481.61836882 573.13127132 -0.06814394 -1064.69882810 530.69735240 2.00622600 34.999972237730 34.999972237730 69.999944475459 -35.083367024759 -3.123502399576 -38.206869424335 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 -530.0738 -530.0546 -530.0354 -530.0337 -530.0312 -530.0130 -530.0110 -30.4389 -30.2487 -30.2195 -29.8792 -29.8714 -29.5626 -29.5380 -16.0122 -15.9374 -15.8799 -15.8175 -15.7670 -15.7555 -15.6665 -13.0735 -12.9625 -12.5989 -12.4243 -11.9503 -11.7677 -11.6297 -10.0508 -10.0251 -9.9682 -9.9243 -9.9147 -9.8947 -9.8620 2.6228 4.1539 4.3787 5.0017 5.0340 5.6933 6.6356 7.9869 8.0627 8.4901 9.1566 9.3462 10.0234 10.0680 22.2768 22.5092 22.9411 23.5872 23.8562 24.2223 24.4219 25.2430 25.3529 25.4654 25.8203 26.2762 26.4540 26.9059 27.5805 27.8320 28.0722 28.5127 28.7394 29.2462 30.0757 31.2403 31.5639 31.7901 31.9363 32.2701 33.0945 33.2239 33.6158 33.8590 34.4420 35.5595 36.4096 37.9408 38.2422 47.0758 47.3918 48.1394 48.2431 48.2754 48.3546 48.3846 48.5526 48.6002 48.6733 48.7258 48.7752 48.8204 48.9060 48.9653 49.0304 49.2464 49.3246 49.4622 49.5069 49.9517 51.5256 51.7601 53.2540 53.7558 54.0123 54.1793 54.9142 68.1757 68.4454 68.7619 69.0263 69.1696 69.5046 69.7874 74.5080 74.6614 74.9675 75.0571 75.2426 75.5365 75.9194 687.6028 687.8039 692.4224 692.5642 695.3682 696.1351 696.2653 -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 -0.918137 0.453725 0.462731 0.463334 -0.916349 0.458901 -0.918691 0.463157 0.458790 0.459102 -0.917285 0.458100 -0.920796 0.459400 0.449155 -0.918335 0.457914 0.459730 -0.915827 0.462288 0.459092 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 8.9181 0.5463 0.5373 0.5367 8.9163 0.5411 8.9187 0.5368 0.5412 0.5409 8.9173 0.5419 8.9208 0.5406 0.5508 8.9183 0.5421 0.5403 8.9158 0.5377 0.5409 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 -0.9181 0.4537 0.4627 0.4633 -0.9163 0.4589 -0.9187 0.4632 0.4588 0.4591 -0.9173 0.4581 -0.9208 0.4594 0.4492 -0.9183 0.4579 0.4597 -0.9158 0.4623 0.4591 1.6249 0.7843 0.8140 0.8119 1.6246 0.8170 1.6237 0.8111 0.7734 0.7739 1.6260 0.7740 1.6188 0.8183 0.7942 1.6235 0.7745 0.8163 1.6304 0.7719 0.8172 1.6249 0.7843 0.8140 0.8119 1.6246 0.8170 1.6237 0.8111 0.7734 0.7739 1.6260 0.7740 1.6188 0.8183 0.7942 1.6235 0.7745 0.8163 1.6304 0.7719 0.8172 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7702 0.6537 0.1590 0.1590 0.6528 0.6543 0.7752 0.1642 0.1618 0.6472 0.7742 0.1628 0.7755 0.1661 0.6519 0.7641 0.1674 0.7757 0.6488 0.7696 0.6521 0 1 0 2 0 3 2 18 3 10 4 5 4 8 4 20 5 6 6 7 6 9 7 12 10 11 10 17 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.006948947 -533.956582038250 -0.03915 -0.00779 -0.04694 -0.77709 0.01337 -0.76373 -0.05005 0.01367 -0.03638 0.76603 1.94710 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:.8629,1.0417,1.3164;.3181,.2718,1.5067;.3359,1.557,.6633;2.2966,.3777,.6525;-3.0354,1.2724,.2995;-2.7089,.363,.4912;-1.9851,-1.1857,.7597;-1.3626,-1.2014,-.0047;-3.2358,1.6448,1.1637;-2.6378,-1.8635,.5602;3.109,-.0579,.3023;3.5974,-.3194,1.0894;-.3005,-1.059,-1.3466;.528,-1.5437,-1.1214;-.0583,-.1309,-1.2685;2.0085,-2.3073,-.6877;2.4485,-2.4785,-1.5261;2.467,-1.5131,-.3231;-.6978,2.4598,-.392;-.5119,2.1863,-1.2955;-1.5689,2.0493,-.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 374.4749927563 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 3.245e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.010 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.8629,1.0417,1.3164;.3181,.2718,1.5067;.3359,1.557,.6633;2.2966,.3777,.6525;-3.0354,1.2724,.2995;-2.7089,.363,.4912;-1.9851,-1.1857,.7597;-1.3626,-1.2014,-.0047;-3.2358,1.6448,1.1637;-2.6378,-1.8635,.5602;3.109,-.0579,.3023;3.5974,-.3194,1.0894;-.3005,-1.059,-1.3466;.528,-1.5437,-1.1214;-.0583,-.1309,-1.2685;2.0085,-2.3073,-.6877;2.4485,-2.4785,-1.5261;2.467,-1.5131,-.3231;-.6978,2.4598,-.392;-.5119,2.1863,-1.2955;-1.5689,2.0493,-.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 1560 GEPOL Volume 828.7410 GEPOL Surface-area 699.2498 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00154853 374.47499276 -908.47654128 -1481.59304134 573.11650005 -0.06838949 -1064.70104582 530.69949729 2.00622207 34.999969155127 34.999969155127 69.999938310255 -35.083432104342 -3.123539383808 -38.206971488150 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 -530.0769 -530.0529 -530.0358 -530.0346 -530.0328 -530.0259 -530.0100 -30.4407 -30.2491 -30.2223 -29.8803 -29.8721 -29.5630 -29.5388 -16.0099 -15.9392 -15.8790 -15.8177 -15.7657 -15.7597 -15.6716 -13.0706 -12.9586 -12.5982 -12.4254 -11.9532 -11.7705 -11.6345 -10.0488 -10.0240 -9.9654 -9.9267 -9.9182 -9.9000 -9.8632 2.6227 4.1518 4.3787 5.0039 5.0353 5.6959 6.6343 7.9927 8.0646 8.4846 9.1630 9.3407 10.0310 10.0686 22.2879 22.5252 22.9461 23.5909 23.8350 24.2250 24.4199 25.2480 25.3520 25.4661 25.8290 26.2676 26.4499 26.9135 27.5741 27.8243 28.0799 28.5138 28.7480 29.2472 30.0752 31.2235 31.5661 31.7831 31.9361 32.2809 33.0863 33.2361 33.6291 33.8478 34.4224 35.5836 36.4192 37.9185 38.2480 47.0805 47.3921 48.1397 48.2464 48.2776 48.3512 48.3824 48.5530 48.6026 48.6719 48.7257 48.7715 48.8135 48.9067 48.9662 49.0248 49.2468 49.3233 49.4647 49.5096 49.9421 51.5223 51.7471 53.2474 53.7474 54.0028 54.1842 54.9104 68.2023 68.4762 68.7708 69.0270 69.2355 69.5054 69.7920 74.5066 74.6254 74.9071 75.0738 75.2624 75.5420 75.9539 687.6018 687.8085 692.4159 692.5814 695.3713 696.1471 696.2928 -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 -0.918195 0.453707 0.462681 0.463189 -0.916409 0.458900 -0.918730 0.463360 0.458740 0.459078 -0.917504 0.458181 -0.920686 0.459370 0.449406 -0.918363 0.457906 0.459826 -0.915775 0.462240 0.459078 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 8.9182 0.5463 0.5373 0.5368 8.9164 0.5411 8.9187 0.5366 0.5413 0.5409 8.9175 0.5418 8.9207 0.5406 0.5506 8.9184 0.5421 0.5402 8.9158 0.5378 0.5409 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 -0.9182 0.4537 0.4627 0.4632 -0.9164 0.4589 -0.9187 0.4634 0.4587 0.4591 -0.9175 0.4582 -0.9207 0.4594 0.4494 -0.9184 0.4579 0.4598 -0.9158 0.4622 0.4591 1.6247 0.7844 0.8141 0.8120 1.6244 0.8170 1.6238 0.8109 0.7734 0.7739 1.6256 0.7739 1.6189 0.8184 0.7938 1.6235 0.7745 0.8162 1.6305 0.7718 0.8171 1.6247 0.7844 0.8141 0.8120 1.6244 0.8170 1.6238 0.8109 0.7734 0.7739 1.6256 0.7739 1.6189 0.8184 0.7938 1.6235 0.7745 0.8162 1.6305 0.7718 0.8171 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.7700 0.6536 0.1594 0.1593 0.6525 0.6541 0.7752 0.1642 0.1621 0.6470 0.7742 0.1628 0.7754 0.1661 0.6517 0.7643 0.1676 0.7757 0.6487 0.7698 0.6520 0 1 0 2 0 3 2 18 3 10 4 5 4 8 4 20 5 6 6 7 6 9 7 12 10 11 10 17 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.006949261 -533.956655399895 -0.01335 -0.00705 -0.02041 -0.77273 0.01407 -0.75866 -0.07965 0.01147 -0.06818 0.76199 1.93683 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:.8604,1.0374,1.3193;.3157,.2651,1.4994;.3362,1.5586,.6682;2.2941,.3771,.6535;-3.0333,1.2708,.2948;-2.7072,.3619,.4901;-1.9889,-1.1869,.7614;-1.3648,-1.2036,-.0018;-3.2343,1.6461,1.1576;-2.6455,-1.8599,.558;3.107,-.0544,.2989;3.6036,-.3116,1.0824;-.3015,-1.0627,-1.3412;.5285,-1.5448,-1.1162;-.0622,-.1332,-1.269;2.0119,-2.3072,-.6871;2.4492,-2.4768,-1.5272;2.4697,-1.512,-.3239;-.6931,2.4605,-.39;-.5103,2.1832,-1.2928;-1.5664,2.0562,-.1751; 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 374.5221104708 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 3.242e-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:.8604,1.0374,1.3193;.3157,.2651,1.4994;.3362,1.5586,.6682;2.2941,.3771,.6535;-3.0333,1.2708,.2948;-2.7072,.3619,.4901;-1.9889,-1.1869,.7614;-1.3648,-1.2036,-.0018;-3.2343,1.6461,1.1576;-2.6455,-1.8599,.558;3.107,-.0544,.2989;3.6036,-.3116,1.0824;-.3015,-1.0627,-1.3412;.5285,-1.5448,-1.1162;-.0622,-.1332,-1.269;2.0119,-2.3072,-.6871;2.4492,-2.4768,-1.5272;2.4697,-1.512,-.3239;-.6931,2.4605,-.39;-.5103,2.1832,-1.2928;-1.5664,2.0562,-.1751; 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 1559 GEPOL Volume 828.7000 GEPOL Surface-area 699.1354 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00158244 374.52211047 -908.52369291 -1481.68573031 573.16203739 -0.06835051 -1064.69981835 530.69823591 2.00622453 34.999970447922 34.999970447922 69.999940895845 -35.083345337713 -3.123566797366 -38.206912135079 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 -530.0786 -530.0511 -530.0405 -530.0339 -530.0305 -530.0221 -530.0070 -30.4406 -30.2477 -30.2226 -29.8793 -29.8711 -29.5615 -29.5375 -16.0098 -15.9438 -15.8803 -15.8179 -15.7645 -15.7628 -15.6724 -13.0700 -12.9566 -12.5982 -12.4258 -11.9525 -11.7681 -11.6327 -10.0486 -10.0231 -9.9653 -9.9271 -9.9165 -9.8982 -9.8629 2.6215 4.1519 4.3763 5.0043 5.0367 5.6976 6.6367 7.9999 8.0671 8.4882 9.1647 9.3409 10.0352 10.0689 22.2862 22.5312 22.9545 23.5909 23.8370 24.2245 24.4099 25.2446 25.3518 25.4689 25.8354 26.2632 26.4482 26.9081 27.5761 27.8189 28.0777 28.5003 28.7488 29.2457 30.0814 31.2340 31.5584 31.7764 31.9351 32.2863 33.0724 33.2427 33.6258 33.8469 34.4603 35.6093 36.4173 37.9378 38.2513 47.0808 47.3988 48.1413 48.2504 48.2819 48.3503 48.3827 48.5576 48.6041 48.6710 48.7224 48.7698 48.8115 48.9076 48.9669 49.0272 49.2488 49.3236 49.4655 49.5117 49.9400 51.5266 51.7291 53.2443 53.7432 54.0136 54.1925 54.8860 68.2011 68.4715 68.7953 69.0332 69.1993 69.5031 69.8017 74.5028 74.6302 74.9280 75.0909 75.2533 75.5548 75.9742 687.6011 687.8147 692.4225 692.5805 695.3830 696.1582 696.2830 -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 -0.918266 0.453673 0.462664 0.463163 -0.916560 0.458786 -0.918714 0.463576 0.458663 0.459076 -0.917599 0.458174 -0.920730 0.459405 0.449610 -0.918381 0.457845 0.459862 -0.915611 0.462382 0.458980 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 8.9183 0.5463 0.5373 0.5368 8.9166 0.5412 8.9187 0.5364 0.5413 0.5409 8.9176 0.5418 8.9207 0.5406 0.5504 8.9184 0.5422 0.5401 8.9156 0.5376 0.5410 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 -0.9183 0.4537 0.4627 0.4632 -0.9166 0.4588 -0.9187 0.4636 0.4587 0.4591 -0.9176 0.4582 -0.9207 0.4594 0.4496 -0.9184 0.4578 0.4599 -0.9156 0.4624 0.4590 1.6247 0.7845 0.8141 0.8121 1.6242 0.8172 1.6240 0.8106 0.7735 0.7739 1.6254 0.7740 1.6189 0.8184 0.7936 1.6235 0.7746 0.8161 1.6308 0.7717 0.8172 1.6247 0.7845 0.8141 0.8121 1.6242 0.8172 1.6240 0.8106 0.7735 0.7739 1.6254 0.7740 1.6189 0.8184 0.7936 1.6235 0.7746 0.8161 1.6308 0.7717 0.8172 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.7699 0.6534 0.1597 0.1595 0.6522 0.6539 0.7752 0.1641 0.1625 0.6467 0.7742 0.1628 0.7754 0.1661 0.6517 0.7642 0.1677 0.7758 0.6486 0.7696 0.6523 0 1 0 2 0 3 2 18 3 10 4 5 4 8 4 20 5 6 6 7 6 9 7 12 10 11 10 17 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.006951707 -533.956668602588 -0.01566 -0.00687 -0.02253 -0.75633 0.01428 -0.74205 -0.09074 0.00981 -0.08093 0.74679 1.89820 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:.8604,1.0374,1.3193;.3157,.2651,1.4994;.3362,1.5586,.6682;2.2941,.3771,.6535;-3.0333,1.2708,.2948;-2.7072,.3619,.4901;-1.9889,-1.1869,.7614;-1.3648,-1.2036,-.0018;-3.2343,1.6461,1.1576;-2.6455,-1.8599,.558;3.107,-.0544,.2989;3.6036,-.3116,1.0824;-.3015,-1.0627,-1.3412;.5285,-1.5448,-1.1162;-.0622,-.1332,-1.269;2.0119,-2.3072,-.6871;2.4492,-2.4768,-1.5272;2.4697,-1.512,-.3239;-.6931,2.4605,-.39;-.5103,2.1832,-1.2928;-1.5664,2.0562,-.1751; 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 374.5221104708 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 3.242e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.019 sec Total time needed 0.024 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.8604,1.0374,1.3193;.3157,.2651,1.4994;.3362,1.5586,.6682;2.2941,.3771,.6535;-3.0333,1.2708,.2948;-2.7072,.3619,.4901;-1.9889,-1.1869,.7614;-1.3648,-1.2036,-.0018;-3.2343,1.6461,1.1576;-2.6455,-1.8599,.558;3.107,-.0544,.2989;3.6036,-.3116,1.0824;-.3015,-1.0627,-1.3412;.5285,-1.5448,-1.1162;-.0622,-.1332,-1.269;2.0119,-2.3072,-.6871;2.4492,-2.4768,-1.5272;2.4697,-1.512,-.3239;-.6931,2.4605,-.39;-.5103,2.1832,-1.2928;-1.5664,2.0562,-.1751; 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 1559 GEPOL Volume 828.7000 GEPOL Surface-area 699.1354 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00158706 374.52211047 -908.52369754 -1481.68605349 573.16235596 -0.06835102 -1064.70010352 530.69851645 2.00622401 34.999970446237 34.999970446237 69.999940892474 -35.083353818740 -3.123567284225 -38.206921102965 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 -530.0768 -530.0519 -530.0387 -530.0351 -530.0322 -530.0240 -530.0081 -30.4407 -30.2480 -30.2227 -29.8794 -29.8714 -29.5617 -29.5377 -16.0101 -15.9439 -15.8801 -15.8181 -15.7649 -15.7629 -15.6725 -13.0701 -12.9569 -12.5980 -12.4260 -11.9524 -11.7684 -11.6329 -10.0487 -10.0231 -9.9655 -9.9273 -9.9167 -9.8984 -9.8630 2.6216 4.1519 4.3764 5.0042 5.0367 5.6975 6.6366 7.9997 8.0669 8.4882 9.1646 9.3408 10.0350 10.0689 22.2861 22.5313 22.9545 23.5906 23.8370 24.2245 24.4095 25.2444 25.3517 25.4689 25.8353 26.2632 26.4479 26.9081 27.5760 27.8187 28.0777 28.5002 28.7487 29.2457 30.0813 31.2337 31.5583 31.7763 31.9347 32.2862 33.0724 33.2424 33.6257 33.8466 34.4602 35.6090 36.4174 37.9377 38.2513 47.0806 47.3987 48.1412 48.2502 48.2819 48.3503 48.3826 48.5575 48.6040 48.6707 48.7222 48.7698 48.8114 48.9075 48.9666 49.0273 49.2486 49.3234 49.4654 49.5114 49.9401 51.5265 51.7290 53.2441 53.7430 54.0135 54.1924 54.8860 68.2010 68.4718 68.7950 69.0330 69.1994 69.5030 69.8013 74.5025 74.6300 74.9282 75.0909 75.2532 75.5547 75.9739 687.6007 687.8143 692.4220 692.5803 695.3821 696.1578 696.2833 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 -0.918277 0.453671 0.462678 0.463162 -0.916594 0.458800 -0.918727 0.463587 0.458666 0.459081 -0.917638 0.458199 -0.920708 0.459395 0.449616 -0.918393 0.457849 0.459868 -0.915586 0.462378 0.458971 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 8.9183 0.5463 0.5373 0.5368 8.9166 0.5412 8.9187 0.5364 0.5413 0.5409 8.9176 0.5418 8.9207 0.5406 0.5504 8.9184 0.5422 0.5401 8.9156 0.5376 0.5410 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 -0.9183 0.4537 0.4627 0.4632 -0.9166 0.4588 -0.9187 0.4636 0.4587 0.4591 -0.9176 0.4582 -0.9207 0.4594 0.4496 -0.9184 0.4578 0.4599 -0.9156 0.4624 0.4590 1.6247 0.7845 0.8141 0.8121 1.6242 0.8172 1.6240 0.8106 0.7735 0.7739 1.6254 0.7739 1.6189 0.8184 0.7936 1.6235 0.7746 0.8161 1.6308 0.7717 0.8172 1.6247 0.7845 0.8141 0.8121 1.6242 0.8172 1.6240 0.8106 0.7735 0.7739 1.6254 0.7739 1.6189 0.8184 0.7936 1.6235 0.7746 0.8161 1.6308 0.7717 0.8172 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7699 0.6534 0.1597 0.1596 0.6522 0.6538 0.7752 0.1641 0.1625 0.6466 0.7742 0.1629 0.7754 0.1661 0.6517 0.7642 0.1677 0.7758 0.6486 0.7696 0.6523 0 1 0 2 0 3 2 18 3 10 4 5 4 8 4 20 5 6 6 7 6 9 7 12 10 11 10 17 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.006951707 -533.956673223205 -0.01566 -0.00684 -0.02251 -0.75633 0.01429 -0.74204 -0.09074 0.00991 -0.08084 0.74677 1.89814