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:-1.7713,1.135,.6683;-.9331,1.0641,1.1607;-1.8823,.245,.2982;1.164,-.1618,-1.4893;-.7927,2.2676,-1.6269;-.0216,2.7678,-1.3431;-1.33,-1.5052,-.4523;-.6975,-1.0971,-1.0977;-1.1862,1.9357,-.7895;-1.8378,-2.1523,-.951;.3794,-.2296,-2.0729;-.0276,.6593,-2.0234;2.4899,.0106,-.2788;2.6779,-.9095,-.0666;1.9509,.3176,.4798;.1656,-2.0707,1.742;-.4023,-1.9883,.9435;-.4422,-2.2974,2.4548;.7361,.5589,1.8084;1.0617,.8475,2.6678;.5475,-.4069,1.8982; 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 394.4491614887 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 3.333e-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:-1.7713,1.135,.6683;-.9331,1.0641,1.1607;-1.8823,.245,.2982;1.164,-.1618,-1.4893;-.7927,2.2676,-1.6269;-.0216,2.7678,-1.3431;-1.33,-1.5052,-.4523;-.6975,-1.0971,-1.0977;-1.1862,1.9357,-.7895;-1.8378,-2.1523,-.951;.3794,-.2296,-2.0729;-.0276,.6593,-2.0234;2.4899,.0106,-.2788;2.6779,-.9095,-.0666;1.9509,.3176,.4798;.1656,-2.0707,1.742;-.4023,-1.9883,.9435;-.4422,-2.2974,2.4548;.7361,.5589,1.8084;1.0617,.8475,2.6678;.5475,-.4069,1.8982; 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 819.9555 GEPOL Surface-area 662.2543 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00987430 394.44916149 -928.45903579 -1521.68671321 593.22767742 -0.06183099 -1064.66371781 530.65384351 2.00632433 34.999998831804 34.999998831804 69.999997663608 -35.075915711286 -3.126265344991 -38.202181056277 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 -530.3295 -530.2024 -530.1239 -530.0973 -529.9723 -529.9704 -529.7772 -30.5416 -30.2188 -30.1347 -30.0640 -29.8101 -29.6632 -29.4096 -16.3080 -16.1143 -15.8532 -15.7656 -15.7341 -15.6018 -15.5534 -13.2865 -12.8536 -12.5025 -12.2141 -12.1720 -12.1055 -11.4807 -10.1713 -10.1378 -10.0157 -9.9701 -9.9284 -9.8085 -9.7402 2.8784 4.4103 4.4846 4.8850 5.2529 6.3651 6.7672 7.9111 8.2334 8.5819 8.9881 9.1702 9.6800 9.7633 21.9894 22.4914 23.0408 23.7495 23.9101 24.3418 24.5631 25.1312 25.4628 25.7432 26.1331 26.5703 26.8911 27.2668 27.4425 28.1752 28.4927 28.8773 29.3171 29.8592 30.5762 31.0823 31.3149 31.7180 31.8840 32.4273 32.9578 33.2900 33.5857 34.3566 35.0455 36.0938 37.2476 38.5043 40.2843 46.4494 47.5723 48.0417 48.2248 48.2484 48.2602 48.4211 48.5189 48.6036 48.6752 48.7638 48.8036 48.8439 48.8880 49.0291 49.1820 49.3285 49.3497 49.5478 50.2674 50.6772 52.0892 52.7215 53.5164 53.8257 54.3794 54.7339 55.6143 67.5533 67.8030 68.6588 68.9164 69.7803 69.8583 70.6954 73.4840 73.7635 74.1681 74.4300 74.9448 75.0681 75.5312 686.9662 688.7005 691.6838 693.9345 694.4543 695.3810 696.5544 -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 -0.927574 0.452885 0.449076 0.448312 -0.916355 0.454980 -0.906566 0.465356 0.453908 0.466710 -0.947416 0.445648 -0.907465 0.457532 0.458525 -0.912301 0.464969 0.461339 -0.897801 0.469125 0.467112 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 8.9276 0.5471 0.5509 0.5517 8.9164 0.5450 8.9066 0.5346 0.5461 0.5333 8.9474 0.5544 8.9075 0.5425 0.5415 8.9123 0.5350 0.5387 8.8978 0.5309 0.5329 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 -0.9276 0.4529 0.4491 0.4483 -0.9164 0.4550 -0.9066 0.4654 0.4539 0.4667 -0.9474 0.4456 -0.9075 0.4575 0.4585 -0.9123 0.4650 0.4613 -0.8978 0.4691 0.4671 1.6156 0.8171 0.8151 0.8257 1.6186 0.7776 1.6696 0.8107 0.8219 0.7676 1.5935 0.8286 1.6335 0.7754 0.8134 1.6327 0.8073 0.7718 1.6873 0.7656 0.8060 1.6156 0.8171 0.8151 0.8257 1.6186 0.7776 1.6696 0.8107 0.8219 0.7676 1.5935 0.8286 1.6335 0.7754 0.8134 1.6327 0.8073 0.7718 1.6873 0.7656 0.8060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6963 0.7182 0.1577 0.1210 0.6793 0.1475 0.7783 0.6637 0.1463 0.6247 0.7651 0.1449 0.1824 0.6829 0.7752 0.6807 0.1321 0.6616 0.7728 0.1677 0.7635 0.6327 0 1 0 2 0 8 1 18 3 10 3 12 4 5 4 8 4 11 6 7 6 9 6 16 7 10 10 11 12 13 12 14 14 18 15 16 15 17 15 20 18 19 18 20 -0.007622116 -533.958111847233 0.18093 0.05391 0.23484 -1.25648 -0.14095 -1.39743 2.13678 0.28962 2.42640 2.80987 7.14212 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:-1.7714,1.1349,.6702;-.9319,1.0661,1.1615;-1.8796,.2441,.301;1.1654,-.1618,-1.4911;-.796,2.2665,-1.6274;-.0251,2.7686,-1.3458;-1.3275,-1.5074,-.453;-.7018,-1.0927,-1.1009;-1.1875,1.935,-.789;-1.8364,-2.1543,-.9509;.381,-.2286,-2.0745;-.0251,.6605,-2.023;2.4888,.0135,-.2778;2.6882,-.9058,-.0734;1.9478,.3068,.4823;.163,-2.0731,1.7457;-.3988,-1.9893,.9437;-.4511,-2.2873,2.455;.7392,.5569,1.8084;1.0627,.8449,2.6679;.5442,-.4073,1.9013; 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 394.3701543106 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 3.333e-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:-1.7714,1.1349,.6702;-.9319,1.0661,1.1615;-1.8796,.2441,.301;1.1654,-.1618,-1.4911;-.796,2.2665,-1.6274;-.0251,2.7686,-1.3458;-1.3275,-1.5074,-.453;-.7018,-1.0927,-1.1009;-1.1875,1.935,-.789;-1.8364,-2.1543,-.9509;.381,-.2286,-2.0745;-.0251,.6605,-2.023;2.4888,.0135,-.2778;2.6882,-.9058,-.0734;1.9478,.3068,.4823;.163,-2.0731,1.7457;-.3988,-1.9893,.9437;-.4511,-2.2873,2.455;.7392,.5569,1.8084;1.0627,.8449,2.6679;.5442,-.4073,1.9013; 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 820.0405 GEPOL Surface-area 662.3744 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00988680 394.37015431 -928.38004111 -1521.51892125 593.13888014 -0.06191913 -1064.67401444 530.66412764 2.00630485 34.999999110330 34.999999110330 69.999998220660 -35.077031470160 -3.126298125425 -38.203329595585 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 -530.3284 -530.2048 -530.1305 -530.0952 -529.9784 -529.9740 -529.7760 -30.5491 -30.2227 -30.1433 -30.0701 -29.8163 -29.6707 -29.4132 -16.3102 -16.1157 -15.8643 -15.7681 -15.7446 -15.5976 -15.5541 -13.2865 -12.8589 -12.5085 -12.2192 -12.1725 -12.1052 -11.4872 -10.1725 -10.1396 -10.0235 -9.9728 -9.9315 -9.8106 -9.7425 2.8805 4.4126 4.4859 4.8864 5.2593 6.3597 6.7647 7.9293 8.2337 8.5971 8.9903 9.1630 9.6820 9.7629 22.0017 22.5015 23.0387 23.7500 23.9072 24.3527 24.5634 25.1396 25.4643 25.7438 26.1320 26.5900 26.8991 27.2773 27.4442 28.1783 28.4834 28.8878 29.3188 29.8408 30.5664 31.0829 31.3180 31.7200 31.9138 32.4359 32.9528 33.2890 33.5848 34.3425 35.0279 36.0907 37.2644 38.5062 40.3143 46.4547 47.5760 48.0256 48.2129 48.2456 48.2585 48.4210 48.5188 48.6017 48.6734 48.7578 48.8007 48.8402 48.8831 49.0222 49.1834 49.3318 49.3476 49.5468 50.2605 50.6814 52.0677 52.7166 53.5304 53.8249 54.3792 54.7343 55.6327 67.5764 67.8869 68.6599 68.9182 69.7891 69.8678 70.6935 73.4849 73.7714 74.2346 74.4257 74.9254 75.0885 75.5389 686.9668 688.7177 691.6842 693.9799 694.4486 695.3731 696.5504 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 -0.927204 0.452874 0.448994 0.448317 -0.916295 0.455026 -0.906668 0.465277 0.453900 0.466725 -0.947346 0.445644 -0.908042 0.457543 0.458629 -0.912337 0.464920 0.461332 -0.897527 0.469129 0.467110 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 8.9272 0.5471 0.5510 0.5517 8.9163 0.5450 8.9067 0.5347 0.5461 0.5333 8.9473 0.5544 8.9080 0.5425 0.5414 8.9123 0.5351 0.5387 8.8975 0.5309 0.5329 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 -0.9272 0.4529 0.4490 0.4483 -0.9163 0.4550 -0.9067 0.4653 0.4539 0.4667 -0.9473 0.4456 -0.9080 0.4575 0.4586 -0.9123 0.4649 0.4613 -0.8975 0.4691 0.4671 1.6160 0.8170 0.8151 0.8257 1.6186 0.7776 1.6693 0.8108 0.8219 0.7676 1.5936 0.8285 1.6327 0.7753 0.8136 1.6327 0.8075 0.7718 1.6877 0.7655 0.8059 1.6160 0.8170 0.8151 0.8257 1.6186 0.7776 1.6693 0.8108 0.8219 0.7676 1.5936 0.8285 1.6327 0.7753 0.8136 1.6327 0.8075 0.7718 1.6877 0.7655 0.8059 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.6966 0.7185 0.1575 0.1206 0.6796 0.1473 0.7783 0.6638 0.1463 0.6249 0.7651 0.1448 0.1823 0.6829 0.7754 0.6801 0.1329 0.6619 0.7729 0.1675 0.7635 0.6329 0 1 0 2 0 8 1 18 3 10 3 12 4 5 4 8 4 11 6 7 6 9 6 16 7 10 10 11 12 13 12 14 14 18 15 16 15 17 15 20 18 19 18 20 -0.007618463 -533.958176409792 0.18033 0.05182 0.23215 -1.24707 -0.13894 -1.38601 2.12684 0.29051 2.41735 2.79616 7.10727 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:-1.7704,1.1353,.673;-.9313,1.0653,1.1648;-1.8789,.244,.305;1.167,-.1562,-1.4952;-.8004,2.2658,-1.6285;-.0306,2.7696,-1.347;-1.3266,-1.5057,-.4565;-.6906,-1.0982,-1.0985;-1.1919,1.9338,-.7905;-1.8319,-2.1545,-.9556;.3828,-.2263,-2.078;-.0266,.6613,-2.0253;2.4904,.0146,-.2776;2.6944,-.904,-.076;1.9467,.3033,.4809;.1544,-2.0751,1.7493;-.4076,-1.9887,.9484;-.4612,-2.2777,2.4597;.7429,.5537,1.8082;1.0666,.8406,2.6675;.5509,-.4109,1.902; 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 394.2233515890 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 3.345e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.014 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:-1.7704,1.1353,.673;-.9313,1.0653,1.1648;-1.8789,.244,.305;1.167,-.1562,-1.4952;-.8004,2.2658,-1.6285;-.0306,2.7696,-1.347;-1.3266,-1.5057,-.4565;-.6906,-1.0982,-1.0985;-1.1919,1.9338,-.7905;-1.8319,-2.1545,-.9556;.3828,-.2263,-2.078;-.0266,.6613,-2.0253;2.4904,.0146,-.2776;2.6944,-.904,-.076;1.9467,.3033,.4809;.1544,-2.0751,1.7493;-.4076,-1.9887,.9484;-.4612,-2.2777,2.4597;.7429,.5537,1.8082;1.0666,.8406,2.6675;.5509,-.4109,1.902; 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 1533 GEPOL Volume 820.0733 GEPOL Surface-area 662.5048 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00983326 394.22335159 -928.23318485 -1521.22001130 592.98682645 -0.06197275 -1064.67902253 530.66918927 2.00629515 34.999999679962 34.999999679962 69.999999359923 -35.077698076342 -3.126266859178 -38.203964935521 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 -530.3297 -530.2039 -530.1272 -530.0867 -529.9811 -529.9748 -529.7771 -30.5528 -30.2251 -30.1469 -30.0710 -29.8196 -29.6754 -29.4159 -16.3091 -16.1160 -15.8669 -15.7711 -15.7501 -15.5954 -15.5533 -13.2867 -12.8603 -12.5093 -12.2192 -12.1720 -12.1081 -11.4924 -10.1771 -10.1413 -10.0219 -9.9726 -9.9324 -9.8117 -9.7411 2.8816 4.4138 4.4869 4.8896 5.2625 6.3564 6.7620 7.9381 8.2297 8.6031 8.9833 9.1615 9.6798 9.7548 22.0070 22.5049 23.0360 23.7555 23.9128 24.3461 24.5687 25.1551 25.4664 25.7555 26.1347 26.6031 26.9085 27.2769 27.4370 28.1794 28.4820 28.8911 29.3192 29.8356 30.5511 31.0958 31.3076 31.7084 31.9154 32.4367 32.9515 33.3027 33.5747 34.3252 35.0290 36.0801 37.2358 38.4985 40.3154 46.4515 47.5720 48.0227 48.2048 48.2423 48.2573 48.4244 48.5120 48.5964 48.6714 48.7609 48.7980 48.8373 48.8823 49.0322 49.1799 49.3215 49.3424 49.5462 50.2623 50.6964 52.0779 52.7121 53.5250 53.8261 54.3928 54.7417 55.6365 67.5636 67.9326 68.6547 68.9149 69.7862 69.8558 70.6806 73.4775 73.7915 74.2758 74.4342 74.9233 75.0434 75.5246 686.9729 688.7260 691.6679 693.9948 694.4309 695.3575 696.5343 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 -0.926987 0.452775 0.449048 0.448286 -0.916255 0.455065 -0.906621 0.465118 0.453937 0.466752 -0.947189 0.445551 -0.908342 0.457453 0.458720 -0.912186 0.464794 0.461280 -0.897350 0.469131 0.467022 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 8.9270 0.5472 0.5510 0.5517 8.9163 0.5449 8.9066 0.5349 0.5461 0.5332 8.9472 0.5544 8.9083 0.5425 0.5413 8.9122 0.5352 0.5387 8.8974 0.5309 0.5330 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 -0.9270 0.4528 0.4490 0.4483 -0.9163 0.4551 -0.9066 0.4651 0.4539 0.4668 -0.9472 0.4456 -0.9083 0.4575 0.4587 -0.9122 0.4648 0.4613 -0.8974 0.4691 0.4670 1.6163 0.8170 0.8150 0.8256 1.6187 0.7775 1.6691 0.8110 0.8218 0.7676 1.5937 0.8286 1.6320 0.7754 0.8136 1.6328 0.8076 0.7718 1.6880 0.7655 0.8059 1.6163 0.8170 0.8150 0.8256 1.6187 0.7775 1.6691 0.8110 0.8218 0.7676 1.5937 0.8286 1.6320 0.7754 0.8136 1.6328 0.8076 0.7718 1.6880 0.7655 0.8059 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.6971 0.7187 0.1573 0.1202 0.6800 0.1469 0.7782 0.6640 0.1462 0.6254 0.7651 0.1445 0.1819 0.6831 0.7755 0.6798 0.1331 0.6624 0.7729 0.1673 0.7635 0.6334 0 1 0 2 0 8 1 18 3 10 3 12 4 5 4 8 4 11 6 7 6 9 6 16 7 10 10 11 12 13 12 14 14 18 15 16 15 17 15 20 18 19 18 20 -0.007611923 -533.958189337310 0.19054 0.04987 0.24041 -1.24610 -0.13752 -1.38363 2.13105 0.29097 2.42202 2.79971 7.11630 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:-1.7704,1.1353,.673;-.9313,1.0653,1.1648;-1.8789,.244,.305;1.167,-.1562,-1.4952;-.8004,2.2658,-1.6285;-.0306,2.7696,-1.347;-1.3266,-1.5057,-.4565;-.6906,-1.0982,-1.0985;-1.1919,1.9338,-.7905;-1.8319,-2.1545,-.9556;.3828,-.2263,-2.078;-.0266,.6613,-2.0253;2.4904,.0146,-.2776;2.6944,-.904,-.076;1.9467,.3033,.4809;.1544,-2.0751,1.7493;-.4076,-1.9887,.9484;-.4612,-2.2777,2.4597;.7429,.5537,1.8082;1.0666,.8406,2.6675;.5509,-.4109,1.902; 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 394.2233515890 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 3.345e-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:-1.7704,1.1353,.673;-.9313,1.0653,1.1648;-1.8789,.244,.305;1.167,-.1562,-1.4952;-.8004,2.2658,-1.6285;-.0306,2.7696,-1.347;-1.3266,-1.5057,-.4565;-.6906,-1.0982,-1.0985;-1.1919,1.9338,-.7905;-1.8319,-2.1545,-.9556;.3828,-.2263,-2.078;-.0266,.6613,-2.0253;2.4904,.0146,-.2776;2.6944,-.904,-.076;1.9467,.3033,.4809;.1544,-2.0751,1.7493;-.4076,-1.9887,.9484;-.4612,-2.2777,2.4597;.7429,.5537,1.8082;1.0666,.8406,2.6675;.5509,-.4109,1.902; 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 1533 GEPOL Volume 820.0733 GEPOL Surface-area 662.5048 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00981705 394.22335159 -928.23316864 -1521.21895886 592.98579022 -0.06197258 -1064.67781306 530.66799601 2.00629739 34.999999679598 34.999999679598 69.999999359197 -35.077665633669 -3.126265722529 -38.203931356199 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 -530.3271 -530.2025 -530.1231 -530.0837 -529.9814 -529.9743 -529.7770 -30.5514 -30.2244 -30.1454 -30.0701 -29.8187 -29.6745 -29.4156 -16.3078 -16.1152 -15.8656 -15.7707 -15.7486 -15.5953 -15.5531 -13.2860 -12.8595 -12.5087 -12.2187 -12.1714 -12.1074 -11.4915 -10.1759 -10.1405 -10.0205 -9.9712 -9.9325 -9.8118 -9.7410 2.8823 4.4142 4.4873 4.8902 5.2633 6.3565 6.7624 7.9388 8.2306 8.6036 8.9837 9.1622 9.6803 9.7553 22.0077 22.5051 23.0366 23.7557 23.9136 24.3464 24.5691 25.1567 25.4666 25.7559 26.1354 26.6039 26.9096 27.2772 27.4374 28.1798 28.4828 28.8916 29.3194 29.8360 30.5519 31.0965 31.3082 31.7092 31.9164 32.4379 32.9521 33.3033 33.5756 34.3257 35.0297 36.0809 37.2363 38.4989 40.3158 46.4520 47.5731 48.0234 48.2059 48.2425 48.2581 48.4252 48.5125 48.5970 48.6721 48.7617 48.7989 48.8381 48.8827 49.0326 49.1808 49.3221 49.3429 49.5464 50.2625 50.6974 52.0786 52.7127 53.5257 53.8266 54.3932 54.7423 55.6372 67.5636 67.9338 68.6555 68.9156 69.7869 69.8566 70.6809 73.4789 73.7917 74.2766 74.4347 74.9238 75.0438 75.5257 686.9744 688.7280 691.6692 693.9970 694.4313 695.3596 696.5350 -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 -0.926968 0.452761 0.449040 0.448268 -0.916239 0.455064 -0.906594 0.465111 0.453937 0.466736 -0.947188 0.445550 -0.908326 0.457436 0.458719 -0.912145 0.464781 0.461254 -0.897324 0.469122 0.467007 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 8.9270 0.5472 0.5510 0.5517 8.9162 0.5449 8.9066 0.5349 0.5461 0.5333 8.9472 0.5545 8.9083 0.5426 0.5413 8.9121 0.5352 0.5387 8.8973 0.5309 0.5330 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 -0.9270 0.4528 0.4490 0.4483 -0.9162 0.4551 -0.9066 0.4651 0.4539 0.4667 -0.9472 0.4455 -0.9083 0.4574 0.4587 -0.9121 0.4648 0.4613 -0.8973 0.4691 0.4670 1.6163 0.8170 0.8150 0.8256 1.6187 0.7775 1.6691 0.8110 0.8218 0.7676 1.5937 0.8286 1.6321 0.7754 0.8136 1.6329 0.8076 0.7718 1.6880 0.7655 0.8060 1.6163 0.8170 0.8150 0.8256 1.6187 0.7775 1.6691 0.8110 0.8218 0.7676 1.5937 0.8286 1.6321 0.7754 0.8136 1.6329 0.8076 0.7718 1.6880 0.7655 0.8060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6971 0.7187 0.1572 0.1202 0.6800 0.1469 0.7782 0.6640 0.1462 0.6255 0.7651 0.1445 0.1819 0.6831 0.7756 0.6798 0.1331 0.6624 0.7729 0.1672 0.7636 0.6334 0 1 0 2 0 8 1 18 3 10 3 12 4 5 4 8 4 11 6 7 6 9 6 16 7 10 10 11 12 13 12 14 14 18 15 16 15 17 15 20 18 19 18 20 -0.007611923 -533.958173124574 0.19054 0.04977 0.24031 -1.24610 -0.13751 -1.38361 2.13105 0.29105 2.42210 2.79976 7.11643