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:1.0086,-1.5219,1.524;1.7436,-1.0154,1.1546;.4195,-.8302,1.9001;.268,.9467,-1.8402;-.4482,-2.0104,-.6994;-.6337,-2.9514,-.7767;-2.2095,.1457,-.0754;-1.8416,.3324,.8042;.0889,-1.9067,.1232;-1.761,-.6806,-.3289;-.2307,1.671,-1.4122;-.9926,1.2125,-1.007;1.009,-.5798,-2.5373;.5203,-1.1829,-1.94;.5403,-.6444,-3.3754;-.6103,.5625,2.2627;-.7021,.81,3.1879;-.0082,1.2303,1.8503;1.0613,2.1692,.9025;.6351,2.0262,.0204;1.8461,1.6112,.883; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 392.7915966345 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 3.285e-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:1.0086,-1.5219,1.524;1.7436,-1.0154,1.1546;.4195,-.8302,1.9001;.268,.9467,-1.8402;-.4482,-2.0104,-.6994;-.6337,-2.9514,-.7767;-2.2095,.1457,-.0754;-1.8416,.3324,.8042;.0889,-1.9067,.1232;-1.761,-.6806,-.3289;-.2307,1.671,-1.4122;-.9926,1.2125,-1.007;1.009,-.5798,-2.5373;.5203,-1.1829,-1.94;.5403,-.6444,-3.3754;-.6103,.5625,2.2627;-.7021,.81,3.1879;-.0082,1.2303,1.8503;1.0613,2.1692,.9025;.6351,2.0262,.0204;1.8461,1.6112,.883; 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 1530 GEPOL Volume 821.7317 GEPOL Surface-area 666.0576 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01021423 392.79159663 -926.80181086 -1518.09739366 591.29558280 -0.06678040 -1064.65571642 530.64550219 2.00634079 35.000111056376 35.000111056376 70.000222112751 -35.074310098319 -3.125901125514 -38.200211223834 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 -530.3028 -530.2790 -530.1947 -530.0579 -530.0242 -529.8880 -529.8139 -30.5493 -30.2958 -30.1545 -29.8812 -29.8246 -29.7684 -29.4064 -16.2417 -16.1897 -15.8537 -15.8187 -15.7248 -15.5782 -15.5261 -13.2673 -12.7776 -12.5621 -12.4280 -12.1217 -11.9791 -11.5124 -10.1725 -10.1530 -10.0699 -9.9814 -9.9063 -9.8337 -9.7156 2.7327 4.0812 4.5031 4.9054 5.5663 6.2577 7.2548 7.9394 8.1623 8.7213 9.0642 9.2328 9.2883 9.9320 22.5083 22.6642 22.9871 23.4388 23.7835 24.1486 24.8745 25.1245 25.5239 25.6716 26.2953 26.4587 26.8672 27.1803 27.6727 27.8007 28.4949 28.9143 29.5181 29.9800 30.1202 30.6996 31.2847 31.4066 32.2292 32.4504 33.0827 33.2459 34.2269 34.4682 35.1101 35.9930 38.0750 39.2750 39.5964 45.4505 47.9172 48.1131 48.1934 48.2541 48.2949 48.4498 48.5013 48.5765 48.6366 48.7806 48.8232 48.8889 48.9795 49.0604 49.1411 49.3347 49.4133 49.6449 50.2068 51.1327 51.7958 52.9721 53.4513 53.8777 53.9244 54.7089 56.0411 67.7300 67.9578 68.5742 68.7322 69.6297 70.0244 70.3078 73.7413 73.8935 74.1705 74.3414 74.7684 75.0220 75.1200 685.7488 690.9396 691.4927 693.3132 694.7754 695.1980 696.3557 -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 -0.908749 0.460415 0.461735 0.446346 -0.898914 0.468907 -0.931629 0.449107 0.468172 0.448747 -0.942900 0.442061 -0.914177 0.459486 0.457237 -0.902190 0.469384 0.466923 -0.917570 0.459383 0.458226 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 8.9087 0.5396 0.5383 0.5537 8.8989 0.5311 8.9316 0.5509 0.5318 0.5513 8.9429 0.5579 8.9142 0.5405 0.5428 8.9022 0.5306 0.5331 8.9176 0.5406 0.5418 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 -0.9087 0.4604 0.4617 0.4463 -0.8989 0.4689 -0.9316 0.4491 0.4682 0.4487 -0.9429 0.4421 -0.9142 0.4595 0.4572 -0.9022 0.4694 0.4669 -0.9176 0.4594 0.4582 1.6382 0.7738 0.8119 0.8281 1.6841 0.7655 1.6050 0.8170 0.8051 0.8189 1.5961 0.8315 1.6225 0.8125 0.7753 1.6800 0.7655 0.8065 1.6248 0.8172 0.7758 1.6382 0.7738 0.8119 0.8281 1.6841 0.7655 1.6050 0.8170 0.8051 0.8189 1.5961 0.8315 1.6225 0.8125 0.7753 1.6800 0.7655 0.8065 1.6248 0.8172 0.7758 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7711 0.6661 0.1673 0.1449 0.6854 0.1438 0.7635 0.6351 0.1111 0.1361 0.7142 0.7079 0.1423 0.1034 0.6896 0.1726 0.6745 0.7769 0.7624 0.6316 0.1702 0.6455 0.7728 0 1 0 2 0 8 2 15 3 10 3 12 4 5 4 8 4 9 4 13 6 7 6 9 6 11 7 15 10 11 10 19 12 13 12 14 15 16 15 17 17 18 18 19 18 20 -0.007603255 -533.958548992113 0.80074 0.10133 0.90207 -1.59381 -0.24232 -1.83612 0.60415 0.21643 0.82058 2.20418 5.60259 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:1.0018,-1.5212,1.5231;1.7449,-1.0257,1.1611;.424,-.8252,1.9044;.2662,.9463,-1.8406;-.4497,-2.0092,-.7002;-.6351,-2.95,-.7806;-2.2087,.1432,-.0752;-1.8439,.3329,.8048;.0987,-1.9102,.115;-1.7581,-.6814,-.3277;-.2324,1.6702,-1.4115;-.9934,1.2121,-1.0046;1.008,-.577,-2.5372;.5216,-1.1794,-1.9375;.5392,-.6454,-3.3745;-.6079,.5626,2.263;-.7067,.818,3.1854;-.0061,1.2302,1.8515;1.0612,2.1676,.9014;.6347,2.0272,.0202;1.8447,1.6085,.8797; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 392.9808210710 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 3.277e-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:1.0018,-1.5212,1.5231;1.7449,-1.0257,1.1611;.424,-.8252,1.9044;.2662,.9463,-1.8406;-.4497,-2.0092,-.7002;-.6351,-2.95,-.7806;-2.2087,.1432,-.0752;-1.8439,.3329,.8048;.0987,-1.9102,.115;-1.7581,-.6814,-.3277;-.2324,1.6702,-1.4115;-.9934,1.2121,-1.0046;1.008,-.577,-2.5372;.5216,-1.1794,-1.9375;.5392,-.6454,-3.3745;-.6079,.5626,2.263;-.7067,.818,3.1854;-.0061,1.2302,1.8515;1.0612,2.1676,.9014;.6347,2.0272,.0202;1.8447,1.6085,.8797; 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 1531 GEPOL Volume 821.1777 GEPOL Surface-area 665.3766 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01024658 392.98082107 -926.99106766 -1518.49015776 591.49909011 -0.06661391 -1064.67416102 530.66391443 2.00630594 35.000113224489 35.000113224489 70.000226448978 -35.076809297290 -3.126170381260 -38.202979678550 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 -530.2992 -530.2782 -530.1817 -530.0536 -530.0243 -529.8811 -529.8119 -30.5591 -30.3018 -30.1635 -29.8865 -29.8300 -29.7746 -29.4063 -16.2450 -16.1952 -15.8673 -15.8257 -15.7358 -15.5901 -15.5283 -13.2726 -12.7798 -12.5612 -12.4259 -12.1198 -11.9856 -11.5065 -10.1727 -10.1529 -10.0739 -9.9828 -9.9075 -9.8313 -9.7136 2.7448 4.0877 4.5131 4.9102 5.5704 6.2615 7.2610 7.9604 8.1689 8.7326 9.0780 9.2464 9.3059 9.9507 22.5200 22.6673 22.9667 23.4369 23.7782 24.1399 24.8833 25.1294 25.5250 25.6665 26.3013 26.4631 26.8680 27.1813 27.6782 27.8081 28.5009 28.9160 29.5102 29.9755 30.1363 30.7107 31.2936 31.4269 32.2414 32.4667 33.0872 33.2411 34.2321 34.4653 35.1060 35.9868 38.0776 39.2810 39.5855 45.4676 47.9237 48.1150 48.1942 48.2428 48.2963 48.4522 48.4989 48.5697 48.6302 48.7819 48.8220 48.8832 48.9757 49.0594 49.1162 49.3354 49.4115 49.6474 50.2129 51.1535 51.7963 52.9842 53.4650 53.8738 53.9261 54.6900 56.0485 67.7970 68.0218 68.5838 68.7391 69.6454 70.0421 70.3270 73.8036 73.9375 74.1953 74.3951 74.8036 75.0674 75.1686 685.7662 690.9497 691.5171 693.3159 694.7928 695.2241 696.3698 -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 -0.909093 0.460533 0.461872 0.446403 -0.898925 0.468903 -0.931865 0.449024 0.468627 0.448896 -0.943306 0.442038 -0.914109 0.459526 0.457305 -0.902118 0.469263 0.466990 -0.917526 0.459383 0.458180 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 8.9091 0.5395 0.5381 0.5536 8.8989 0.5311 8.9319 0.5510 0.5314 0.5511 8.9433 0.5580 8.9141 0.5405 0.5427 8.9021 0.5307 0.5330 8.9175 0.5406 0.5418 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 -0.9091 0.4605 0.4619 0.4464 -0.8989 0.4689 -0.9319 0.4490 0.4686 0.4489 -0.9433 0.4420 -0.9141 0.4595 0.4573 -0.9021 0.4693 0.4670 -0.9175 0.4594 0.4582 1.6375 0.7735 0.8120 0.8281 1.6844 0.7655 1.6047 0.8171 0.8045 0.8190 1.5955 0.8316 1.6227 0.8125 0.7752 1.6801 0.7656 0.8064 1.6248 0.8173 0.7758 1.6375 0.7735 0.8120 0.8281 1.6844 0.7655 1.6047 0.8171 0.8045 0.8190 1.5955 0.8316 1.6227 0.8125 0.7752 1.6801 0.7656 0.8064 1.6248 0.8173 0.7758 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.7710 0.6659 0.1670 0.1452 0.6850 0.1441 0.7635 0.6349 0.1117 0.1362 0.7144 0.7074 0.1424 0.1032 0.6894 0.1725 0.6744 0.7768 0.7626 0.6316 0.1701 0.6458 0.7729 0 1 0 2 0 8 2 15 3 10 3 12 4 5 4 8 4 9 4 13 6 7 6 9 6 11 7 15 10 11 10 19 12 13 12 14 15 16 15 17 17 18 18 19 18 20 -0.007604452 -533.958544852193 0.82050 0.10192 0.92243 -1.59357 -0.24425 -1.83782 0.60745 0.21602 0.82347 2.21508 5.63028 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:1.0008,-1.5227,1.5241;1.7445,-1.0301,1.1641;.4202,-.8284,1.9018;.2638,.9464,-1.8412;-.4445,-2.0092,-.7033;-.6336,-2.949,-.7859;-2.2068,.1388,-.0744;-1.8439,.3307,.8056;.0873,-1.9114,.1226;-1.7532,-.6836,-.3281;-.2358,1.6694,-1.4112;-.9959,1.2107,-1.0032;1.0084,-.5721,-2.5364;.5241,-1.1754,-1.9362;.5402,-.6428,-3.3735;-.6034,.5638,2.2648;-.706,.8277,3.1844;-.0053,1.2325,1.8508;1.0627,2.167,.8992;.635,2.026,.0195;1.8444,1.6057,.8768; 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 393.0723152048 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 3.265e-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:1.0008,-1.5227,1.5241;1.7445,-1.0301,1.1641;.4202,-.8284,1.9018;.2638,.9464,-1.8412;-.4445,-2.0092,-.7033;-.6336,-2.949,-.7859;-2.2068,.1388,-.0744;-1.8439,.3307,.8056;.0873,-1.9114,.1226;-1.7532,-.6836,-.3281;-.2358,1.6694,-1.4112;-.9959,1.2107,-1.0032;1.0084,-.5721,-2.5364;.5241,-1.1754,-1.9362;.5402,-.6428,-3.3735;-.6034,.5638,2.2648;-.706,.8277,3.1844;-.0053,1.2325,1.8508;1.0627,2.167,.8992;.635,2.026,.0195;1.8444,1.6057,.8768; 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 1534 GEPOL Volume 820.9488 GEPOL Surface-area 665.1389 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01027051 393.07231520 -927.08258572 -1518.66382000 591.58123428 -0.06650901 -1064.68271822 530.67244771 2.00628980 35.000107013200 35.000107013200 70.000214026399 -35.078108255048 -3.126305685518 -38.204413940566 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 -530.3015 -530.2751 -530.1720 -530.0523 -530.0217 -529.8822 -529.8039 -30.5646 -30.3061 -30.1677 -29.8909 -29.8326 -29.7786 -29.4041 -16.2425 -16.2009 -15.8805 -15.8340 -15.7455 -15.5983 -15.5294 -13.2741 -12.7851 -12.5606 -12.4161 -12.1200 -11.9846 -11.5062 -10.1734 -10.1566 -10.0746 -9.9825 -9.9056 -9.8309 -9.7109 2.7497 4.0929 4.5164 4.9133 5.5756 6.2623 7.2660 7.9714 8.1777 8.7435 9.0846 9.2608 9.3179 9.9640 22.5155 22.6727 22.9777 23.4376 23.7802 24.1373 24.8891 25.1361 25.5234 25.6633 26.3060 26.4687 26.8721 27.1727 27.6714 27.8079 28.4953 28.9127 29.5055 29.9578 30.1289 30.7336 31.3151 31.4447 32.2561 32.4727 33.0763 33.2481 34.2415 34.4889 35.1238 36.0006 38.0658 39.2956 39.5911 45.4738 47.9286 48.1149 48.1924 48.2370 48.2939 48.4546 48.4987 48.5636 48.6232 48.7752 48.8161 48.8846 48.9694 49.0592 49.1217 49.3363 49.4138 49.6489 50.2163 51.1628 51.7954 53.0131 53.4587 53.8811 53.9350 54.6951 56.0479 67.8194 68.0475 68.5835 68.7535 69.6813 70.0561 70.3457 73.8150 73.9510 74.2935 74.4409 74.8341 75.0943 75.1727 685.7774 690.9718 691.5402 693.3159 694.8155 695.2210 696.3787 -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 -0.909309 0.460575 0.462151 0.446435 -0.898892 0.469011 -0.931728 0.448970 0.468773 0.449017 -0.943748 0.441992 -0.914167 0.459736 0.457309 -0.902200 0.469128 0.466908 -0.917446 0.459339 0.458149 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 8.9093 0.5394 0.5378 0.5536 8.8989 0.5310 8.9317 0.5510 0.5312 0.5510 8.9437 0.5580 8.9142 0.5403 0.5427 8.9022 0.5309 0.5331 8.9174 0.5407 0.5419 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 -0.9093 0.4606 0.4622 0.4464 -0.8989 0.4690 -0.9317 0.4490 0.4688 0.4490 -0.9437 0.4420 -0.9142 0.4597 0.4573 -0.9022 0.4691 0.4669 -0.9174 0.4593 0.4581 1.6372 0.7735 0.8119 0.8282 1.6846 0.7654 1.6048 0.8171 0.8044 0.8190 1.5949 0.8317 1.6229 0.8124 0.7752 1.6798 0.7658 0.8065 1.6248 0.8174 0.7758 1.6372 0.7735 0.8119 0.8282 1.6846 0.7654 1.6048 0.8171 0.8044 0.8190 1.5949 0.8317 1.6229 0.8124 0.7752 1.6798 0.7658 0.8065 1.6248 0.8174 0.7758 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.7710 0.6658 0.1669 0.1450 0.6845 0.1446 0.7634 0.6348 0.1119 0.1364 0.7148 0.7070 0.1426 0.1028 0.6894 0.1724 0.6740 0.7768 0.7628 0.6319 0.1700 0.6460 0.7730 0 1 0 2 0 8 2 15 3 10 3 12 4 5 4 8 4 9 4 13 6 7 6 9 6 11 7 15 10 11 10 19 12 13 12 14 15 16 15 17 17 18 18 19 18 20 -0.007607233 -533.958556300466 0.79796 0.10282 0.90078 -1.59041 -0.24688 -1.83729 0.60934 0.21500 0.82435 2.20604 5.60730 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:1.0008,-1.5227,1.5241;1.7445,-1.0301,1.1641;.4202,-.8284,1.9018;.2638,.9464,-1.8412;-.4445,-2.0092,-.7033;-.6336,-2.949,-.7859;-2.2068,.1388,-.0744;-1.8439,.3307,.8056;.0873,-1.9114,.1226;-1.7532,-.6836,-.3281;-.2358,1.6694,-1.4112;-.9959,1.2107,-1.0032;1.0084,-.5721,-2.5364;.5241,-1.1754,-1.9362;.5402,-.6428,-3.3735;-.6034,.5638,2.2648;-.706,.8277,3.1844;-.0053,1.2325,1.8508;1.0627,2.167,.8992;.635,2.026,.0195;1.8444,1.6057,.8768; 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 393.0723152048 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 3.265e-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:1.0008,-1.5227,1.5241;1.7445,-1.0301,1.1641;.4202,-.8284,1.9018;.2638,.9464,-1.8412;-.4445,-2.0092,-.7033;-.6336,-2.949,-.7859;-2.2068,.1388,-.0744;-1.8439,.3307,.8056;.0873,-1.9114,.1226;-1.7532,-.6836,-.3281;-.2358,1.6694,-1.4112;-.9959,1.2107,-1.0032;1.0084,-.5721,-2.5364;.5241,-1.1754,-1.9362;.5402,-.6428,-3.3735;-.6034,.5638,2.2648;-.706,.8277,3.1844;-.0053,1.2325,1.8508;1.0627,2.167,.8992;.635,2.026,.0195;1.8444,1.6057,.8768; 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 1534 GEPOL Volume 820.9488 GEPOL Surface-area 665.1389 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01024199 393.07231520 -927.08255720 -1518.66199858 591.57944138 -0.06651106 -1064.68068128 530.67043929 2.00629355 35.000107015190 35.000107015190 70.000214030381 -35.078054510131 -3.126303889491 -38.204358399622 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 -530.3002 -530.2742 -530.1644 -530.0494 -530.0207 -529.8796 -529.8050 -30.5631 -30.3053 -30.1663 -29.8895 -29.8317 -29.7772 -29.4035 -16.2416 -16.2005 -15.8789 -15.8330 -15.7449 -15.5973 -15.5294 -13.2730 -12.7846 -12.5600 -12.4145 -12.1191 -11.9841 -11.5053 -10.1730 -10.1557 -10.0719 -9.9815 -9.9051 -9.8301 -9.7105 2.7505 4.0933 4.5171 4.9137 5.5760 6.2630 7.2664 7.9724 8.1785 8.7441 9.0853 9.2612 9.3188 9.9649 22.5161 22.6732 22.9782 23.4379 23.7809 24.1379 24.8896 25.1368 25.5243 25.6641 26.3063 26.4694 26.8726 27.1733 27.6721 27.8085 28.4960 28.9131 29.5064 29.9585 30.1295 30.7344 31.3166 31.4451 32.2566 32.4735 33.0772 33.2487 34.2426 34.4898 35.1243 36.0018 38.0667 39.2958 39.5917 45.4747 47.9301 48.1162 48.1928 48.2377 48.2945 48.4552 48.4997 48.5646 48.6239 48.7763 48.8167 48.8850 48.9704 49.0598 49.1231 49.3368 49.4145 49.6494 50.2171 51.1638 51.7958 53.0141 53.4594 53.8818 53.9353 54.6961 56.0484 67.8207 68.0492 68.5844 68.7539 69.6817 70.0566 70.3461 73.8159 73.9511 74.2946 74.4425 74.8345 75.0949 75.1736 685.7795 690.9731 691.5431 693.3180 694.8169 695.2239 696.3795 -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 -0.909224 0.460587 0.462118 0.446439 -0.898892 0.469015 -0.931720 0.448954 0.468751 0.449018 -0.943798 0.441996 -0.914147 0.459740 0.457307 -0.902205 0.469096 0.466917 -0.917409 0.459337 0.458121 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 8.9092 0.5394 0.5379 0.5536 8.8989 0.5310 8.9317 0.5510 0.5312 0.5510 8.9438 0.5580 8.9141 0.5403 0.5427 8.9022 0.5309 0.5331 8.9174 0.5407 0.5419 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 -0.9092 0.4606 0.4621 0.4464 -0.8989 0.4690 -0.9317 0.4490 0.4688 0.4490 -0.9438 0.4420 -0.9141 0.4597 0.4573 -0.9022 0.4691 0.4669 -0.9174 0.4593 0.4581 1.6373 0.7735 0.8119 0.8282 1.6846 0.7654 1.6048 0.8171 0.8044 0.8190 1.5949 0.8317 1.6229 0.8124 0.7752 1.6798 0.7658 0.8065 1.6249 0.8174 0.7758 1.6373 0.7735 0.8119 0.8282 1.6846 0.7654 1.6048 0.8171 0.8044 0.8190 1.5949 0.8317 1.6229 0.8124 0.7752 1.6798 0.7658 0.8065 1.6249 0.8174 0.7758 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7710 0.6659 0.1669 0.1450 0.6845 0.1446 0.7634 0.6348 0.1120 0.1364 0.7148 0.7069 0.1426 0.1028 0.6894 0.1724 0.6740 0.7768 0.7628 0.6319 0.1700 0.6460 0.7730 0 1 0 2 0 8 2 15 3 10 3 12 4 5 4 8 4 9 4 13 6 7 6 9 6 11 7 15 10 11 10 19 12 13 12 14 15 16 15 17 17 18 18 19 18 20 -0.007607233 -533.958527776849 0.79796 0.10309 0.90105 -1.59041 -0.24705 -1.83746 0.60934 0.21488 0.82422 2.20624 5.60781