Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-.9874,.79,-.0262;-1.4558,-.4663,.4293;-.422,.6188,-1.3015;-2.1208,1.638,-.149;.006,1.3599,.8437;-.3801,1.6748,1.6665;1.2969,.2284,1.508;-4.2766,-.5246,.6386;2.7586,-.7527,-1.3022;.8675,-2.5686,.2545;1.3018,-2.1762,-.5307;3.8188,.0722,-.132;3.6978,1.0006,-.3545;-.0046,-2.1597,.2615;3.2067,-.0771,.6247;-4.6593,.3299,.4219;-3.8916,.8633,.1889;1.9559,-.4365,1.7812;1.622,-1.2567,1.372;2.0922,-1.2164,-1.8548;1.3751,-.5786,-1.9394; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 638.6465420672 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 2.284e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.028 sec -1 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-.9874,.79,-.0262;-1.4558,-.4663,.4293;-.422,.6188,-1.3015;-2.1208,1.638,-.149;.006,1.3599,.8437;-.3801,1.6748,1.6665;1.2969,.2284,1.508;-4.2766,-.5246,.6386;2.7586,-.7527,-1.3022;.8675,-2.5686,.2545;1.3018,-2.1762,-.5307;3.8188,.0722,-.132;3.6978,1.0006,-.3545;-.0046,-2.1597,.2615;3.2067,-.0771,.6247;-4.6593,.3299,.4219;-3.8916,.8633,.1889;1.9559,-.4365,1.7812;1.622,-1.2567,1.372;2.0922,-1.2164,-1.8548;1.3751,-.5786,-1.9394; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 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 1519 GEPOL Volume 1038.3146 GEPOL Surface-area 765.1525 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -781.26936309 638.64654207 -1419.91590516 -2370.15243034 950.23652518 -0.11546416 -1557.82500507 776.55564197 2.00607004 46.000042219214 46.000042219214 92.000084438427 -49.194157425612 -4.178040313475 -53.372197739086 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.3433 -681.3021 -681.2536 -529.9557 -529.9482 -529.9309 -529.7974 -529.7735 -529.7421 -191.6114 -35.2189 -33.9585 -33.8681 -30.2740 -29.8848 -29.8457 -29.7988 -29.5732 -29.3612 -16.9670 -15.8604 -15.7297 -15.6608 -15.6312 -15.5307 -15.4859 -14.7801 -14.6803 -13.1035 -12.6913 -12.6087 -12.4884 -12.3514 -12.1352 -12.0817 -11.9088 -11.6649 -11.5593 -11.2085 -10.7337 -9.9070 -9.9026 -9.8018 -9.7903 -9.6805 -9.6323 3.2580 4.2802 4.8619 4.9491 5.5074 6.6574 6.6709 7.5525 8.2377 8.4297 8.8190 9.2297 9.4409 9.5218 10.3478 12.8805 13.4992 14.1805 15.3328 22.4527 23.4711 23.8452 24.0621 24.3721 24.8086 25.3007 26.0468 26.1725 26.4012 26.6983 26.7513 27.2284 27.3589 27.5764 28.1503 28.9349 28.9769 29.2576 29.9982 30.5396 30.8687 31.1904 31.5040 31.8523 32.1260 32.3486 32.9588 33.1022 33.4072 33.7995 33.9450 34.3292 34.7907 35.1007 35.5687 36.0589 36.7356 37.4467 37.6421 38.7775 39.1518 40.1226 40.4431 42.2907 42.5635 44.9617 46.3820 46.8962 47.6676 48.1392 48.2265 48.3246 48.3729 48.5043 48.7886 48.8763 48.9647 49.0050 49.1190 49.3210 49.3268 49.4452 49.5439 49.6284 49.9614 50.1406 50.3894 51.2494 51.4206 52.2394 53.2253 53.7462 54.1988 54.7961 55.2596 57.1370 63.5560 65.4930 66.6330 67.5473 67.6508 68.5137 68.7442 69.1572 70.0872 71.9534 73.6733 73.7098 73.9697 74.6031 74.7431 75.0625 84.1443 87.1535 89.1679 89.4254 270.8013 687.9180 690.6392 692.8021 693.2621 695.0392 696.3503 890.3015 890.7295 898.4801 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.673315 -0.427184 -0.412254 -0.426894 -0.754351 0.469793 0.462065 0.447597 0.450957 -0.923510 0.448026 -0.917155 0.455748 0.452138 0.455124 -0.933863 0.454077 -0.942611 0.441815 -0.922846 0.450012 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3267 9.4272 9.4123 9.4269 8.7544 0.5302 0.5379 0.5524 0.5490 8.9235 0.5520 8.9172 0.5443 0.5479 0.5449 8.9339 0.5459 8.9426 0.5582 8.9228 0.5500 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 8.0000 1.0000 0.6733 -0.4272 -0.4123 -0.4269 -0.7544 0.4698 0.4621 0.4476 0.4510 -0.9235 0.4480 -0.9172 0.4557 0.4521 0.4551 -0.9339 0.4541 -0.9426 0.4418 -0.9228 0.4500 3.7016 0.9721 0.9848 0.9744 1.8771 0.7568 0.8084 0.7876 0.8255 1.6101 0.8272 1.6207 0.7769 0.7986 0.8217 1.5415 0.8090 1.5999 0.8309 1.6137 0.7994 3.7016 0.9721 0.9848 0.9744 1.8771 0.7568 0.8084 0.7876 0.8255 1.6101 0.8272 1.6207 0.7769 0.7986 0.8217 1.5415 0.8090 1.5999 0.8309 1.6137 0.7994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8801 0.9089 0.8608 0.9717 0.7486 0.1196 0.6838 0.7855 0.1555 0.6705 0.6790 0.7518 0.1370 0.1487 0.7776 0.6559 0.1651 0.7330 0.6951 0.7545 0 1 0 2 0 3 0 4 4 5 4 6 6 17 7 15 8 11 8 19 9 10 9 13 9 18 10 19 11 12 11 14 14 17 15 16 17 18 19 20 -0.007456821 -781.205945151858 11.37636 -10.91379 0.46257 -5.79576 6.79617 1.00041 2.84928 -2.36280 0.48648 1.20476 3.06225 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-.9879,.7905,-.0262;-1.4566,-.4658,.429;-.4222,.6201,-1.3014;-2.1211,1.6376,-.1487;.0061,1.36,.8433;-.3789,1.6727,1.6678;1.3007,.2288,1.5074;-4.2838,-.524,.641;2.7584,-.752,-1.3036;.8686,-2.5668,.2554;1.301,-2.1743,-.5311;3.8198,.0712,-.1339;3.6996,.9998,-.3553;-.0037,-2.1582,.2647;3.2068,-.0796,.6223;-4.6634,.3278,.4098;-3.8911,.8625,.194;1.9591,-.437,1.783;1.6245,-1.2578,1.375;2.0908,-1.2158,-1.8542;1.3743,-.5775,-1.9376; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 638.5645487860 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 2.282e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 sec Total time needed 0.026 sec -1 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-.9879,.7905,-.0262;-1.4566,-.4658,.429;-.4222,.6201,-1.3014;-2.1211,1.6376,-.1487;.0061,1.36,.8433;-.3789,1.6727,1.6678;1.3007,.2288,1.5074;-4.2838,-.524,.641;2.7584,-.752,-1.3036;.8686,-2.5668,.2554;1.301,-2.1743,-.5311;3.8198,.0712,-.1339;3.6996,.9998,-.3553;-.0037,-2.1582,.2647;3.2068,-.0796,.6223;-4.6634,.3278,.4098;-3.8911,.8625,.194;1.9591,-.437,1.783;1.6245,-1.2578,1.375;2.0908,-1.2158,-1.8542;1.3743,-.5775,-1.9376; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 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 1515 GEPOL Volume 1038.3438 GEPOL Surface-area 765.2799 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.26932007 638.56454879 -1419.83386885 -2369.98745071 950.15358186 -0.11554443 -1557.82164401 776.55232394 2.00607428 46.000040497180 46.000040497180 92.000080994360 -49.193935768877 -4.178027603983 -53.371963372860 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.3496 -681.2991 -681.2509 -529.9526 -529.9485 -529.9283 -529.8030 -529.7567 -529.7425 -191.6092 -35.2211 -33.9606 -33.8678 -30.2731 -29.8826 -29.8437 -29.7924 -29.5716 -29.3589 -16.9673 -15.8599 -15.7308 -15.6574 -15.6290 -15.5274 -15.4854 -14.7801 -14.6807 -13.1035 -12.6896 -12.6085 -12.4871 -12.3507 -12.1355 -12.0814 -11.9061 -11.6648 -11.5586 -11.2083 -10.7342 -9.9057 -9.9020 -9.8019 -9.7842 -9.6807 -9.6317 3.2575 4.2801 4.8618 4.9486 5.5076 6.6587 6.6675 7.5529 8.2364 8.4254 8.8163 9.2251 9.4449 9.5215 10.3448 12.8823 13.4996 14.1937 15.3370 22.4513 23.4712 23.8481 24.0626 24.3750 24.8110 25.3003 26.0467 26.1730 26.4005 26.7020 26.7581 27.2330 27.3561 27.5778 28.1476 28.9321 28.9783 29.2551 29.9941 30.5422 30.8641 31.1981 31.5067 31.8450 32.1298 32.3494 32.9621 33.0963 33.3985 33.7962 33.9509 34.3272 34.7864 35.0936 35.5576 36.0544 36.7377 37.4452 37.6466 38.7918 39.1586 40.1145 40.4428 42.2906 42.5687 44.9596 46.3914 46.9045 47.6732 48.1421 48.2295 48.3252 48.3736 48.5065 48.7889 48.8758 48.9651 49.0064 49.1265 49.3253 49.3349 49.4475 49.5428 49.6332 49.9649 50.1440 50.3859 51.2451 51.4219 52.2511 53.2247 53.7400 54.1949 54.7911 55.2571 57.1369 63.5604 65.4984 66.6443 67.5642 67.6600 68.5077 68.7531 69.1469 70.0671 71.9569 73.6653 73.7116 73.9616 74.5934 74.7548 75.0310 84.1494 87.1587 89.1761 89.4359 270.8122 687.9158 690.6614 692.8013 693.2689 695.0328 696.3470 890.3055 890.7358 898.4828 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.673043 -0.427264 -0.412269 -0.426501 -0.754302 0.469732 0.461896 0.447517 0.450981 -0.923629 0.448061 -0.917171 0.455739 0.452105 0.455024 -0.933762 0.454056 -0.942373 0.441901 -0.922832 0.450048 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3270 9.4273 9.4123 9.4265 8.7543 0.5303 0.5381 0.5525 0.5490 8.9236 0.5519 8.9172 0.5443 0.5479 0.5450 8.9338 0.5459 8.9424 0.5581 8.9228 0.5500 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 8.0000 1.0000 0.6730 -0.4273 -0.4123 -0.4265 -0.7543 0.4697 0.4619 0.4475 0.4510 -0.9236 0.4481 -0.9172 0.4557 0.4521 0.4550 -0.9338 0.4541 -0.9424 0.4419 -0.9228 0.4500 3.7019 0.9720 0.9847 0.9748 1.8771 0.7568 0.8085 0.7876 0.8255 1.6100 0.8272 1.6206 0.7769 0.7986 0.8218 1.5416 0.8090 1.6003 0.8308 1.6138 0.7994 3.7019 0.9720 0.9847 0.9748 1.8771 0.7568 0.8085 0.7876 0.8255 1.6100 0.8272 1.6206 0.7769 0.7986 0.8218 1.5416 0.8090 1.6003 0.8308 1.6138 0.7994 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.8800 0.9087 0.8613 0.9719 0.7487 0.1194 0.6841 0.7856 0.1555 0.6704 0.6788 0.7517 0.1369 0.1489 0.7776 0.6557 0.1653 0.7330 0.6950 0.7544 0 1 0 2 0 3 0 4 4 5 4 6 6 17 7 15 8 11 8 19 9 10 9 13 9 18 10 19 11 12 11 14 14 17 15 16 17 18 19 20 -0.007454984 -781.205910923597 11.38045 -10.91649 0.46396 -5.79915 6.80061 1.00146 2.86605 -2.35252 0.51353 1.21733 3.09421 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-.9885,.7915,-.0255;-1.4574,-.465,.4294;-.4229,.6222,-1.3009;-2.1217,1.6373,-.1469;.0068,1.36,.8431;-.3759,1.6687,1.6704;1.3066,.2285,1.5087;-4.2978,-.5267,.6323;2.7572,-.7516,-1.3055;.8696,-2.5632,.2574;1.3015,-2.1703,-.5294;3.8216,.0687,-.1375;3.7033,.9976,-.3578;-.0023,-2.1537,.2691;3.2087,-.0827,.6195;-4.669,.3314,.414;-3.8938,.8561,.1842;1.9655,-.4377,1.7854;1.63,-1.2594,1.379;2.0873,-1.2147,-1.8535;1.3722,-.5749,-1.9349; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 638.4314155927 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 2.280e-02 Time for diagonalization 0.017 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.032 sec -1 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-.9885,.7915,-.0255;-1.4574,-.465,.4294;-.4229,.6222,-1.3009;-2.1217,1.6373,-.1469;.0068,1.36,.8431;-.3759,1.6687,1.6704;1.3066,.2285,1.5087;-4.2978,-.5267,.6323;2.7572,-.7516,-1.3055;.8696,-2.5632,.2574;1.3015,-2.1703,-.5294;3.8216,.0687,-.1375;3.7033,.9976,-.3578;-.0023,-2.1537,.2691;3.2087,-.0827,.6195;-4.669,.3314,.414;-3.8938,.8561,.1842;1.9655,-.4377,1.7854;1.63,-1.2594,1.379;2.0873,-1.2147,-1.8535;1.3722,-.5749,-1.9349; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 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 1519 GEPOL Volume 1038.4020 GEPOL Surface-area 765.6309 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.26930474 638.43141559 -1419.70072033 -2369.72328629 950.02256596 -0.11556109 -1557.82160677 776.55230203 2.00607429 46.000037584204 46.000037584204 92.000075168408 -49.193860414008 -4.178024406719 -53.371884820727 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.3507 -681.2978 -681.2479 -529.9527 -529.9490 -529.9256 -529.8105 -529.7604 -529.7400 -191.6050 -35.2231 -33.9627 -33.8663 -30.2730 -29.8801 -29.8414 -29.7971 -29.5680 -29.3562 -16.9668 -15.8607 -15.7319 -15.6593 -15.6286 -15.5238 -15.4863 -14.7812 -14.6810 -13.1025 -12.6867 -12.6083 -12.4854 -12.3501 -12.1360 -12.0812 -11.9070 -11.6644 -11.5597 -11.2070 -10.7331 -9.9048 -9.8999 -9.8027 -9.7868 -9.6809 -9.6307 3.2572 4.2794 4.8624 4.9463 5.5082 6.6567 6.6631 7.5558 8.2360 8.4211 8.8155 9.2147 9.4594 9.5215 10.3418 12.8811 13.5011 14.2046 15.3435 22.4508 23.4710 23.8572 24.0648 24.3747 24.8098 25.2976 26.0482 26.1746 26.4015 26.7031 26.7649 27.2370 27.3513 27.5768 28.1428 28.9198 28.9817 29.2518 29.9980 30.5493 30.8694 31.2078 31.5044 31.8416 32.1307 32.3438 32.9589 33.0982 33.4022 33.7914 33.9393 34.3154 34.7833 35.0819 35.5431 36.0473 36.7399 37.4418 37.6572 38.8081 39.1724 40.0977 40.4400 42.3067 42.5771 44.9594 46.4055 46.9174 47.6796 48.1478 48.2321 48.3266 48.3738 48.5100 48.7875 48.8740 48.9657 49.0073 49.1207 49.3294 49.3526 49.4490 49.5435 49.6356 49.9627 50.1401 50.3841 51.2424 51.4259 52.2515 53.2322 53.7358 54.1898 54.7796 55.2546 57.1324 63.5669 65.5091 66.6660 67.5735 67.6704 68.4942 68.7627 69.1322 70.0438 71.9616 73.6690 73.7256 73.9504 74.5749 74.7595 74.9834 84.1560 87.1687 89.1866 89.4523 270.8264 687.9120 690.6584 692.8029 693.2815 695.0245 696.3406 890.3081 890.7484 898.4882 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.672609 -0.427434 -0.412368 -0.425807 -0.754243 0.469586 0.461550 0.447614 0.451058 -0.923920 0.448101 -0.917277 0.455774 0.452064 0.454962 -0.933788 0.454115 -0.941935 0.442070 -0.922811 0.450080 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3274 9.4274 9.4124 9.4258 8.7542 0.5304 0.5384 0.5524 0.5489 8.9239 0.5519 8.9173 0.5442 0.5479 0.5450 8.9338 0.5459 8.9419 0.5579 8.9228 0.5499 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 8.0000 1.0000 0.6726 -0.4274 -0.4124 -0.4258 -0.7542 0.4696 0.4616 0.4476 0.4511 -0.9239 0.4481 -0.9173 0.4558 0.4521 0.4550 -0.9338 0.4541 -0.9419 0.4421 -0.9228 0.4501 3.7025 0.9717 0.9846 0.9756 1.8771 0.7569 0.8086 0.7874 0.8254 1.6097 0.8272 1.6205 0.7768 0.7987 0.8219 1.5415 0.8089 1.6009 0.8306 1.6141 0.7994 3.7025 0.9717 0.9846 0.9756 1.8771 0.7569 0.8086 0.7874 0.8254 1.6097 0.8272 1.6205 0.7768 0.7987 0.8219 1.5415 0.8089 1.6009 0.8306 1.6141 0.7994 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.8798 0.9083 0.8625 0.9723 0.7488 0.1189 0.6847 0.7857 0.1556 0.6703 0.6784 0.7516 0.1370 0.1493 0.7776 0.6554 0.1655 0.7331 0.6948 0.7542 0 1 0 2 0 3 0 4 4 5 4 6 6 17 7 15 8 11 8 19 9 10 9 13 9 18 10 19 11 12 11 14 14 17 15 16 17 18 19 20 -0.007452016 -781.205915838663 11.38612 -10.92232 0.46380 -5.81563 6.80169 0.98606 2.84948 -2.35348 0.49600 1.19726 3.04320 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-.9885,.7915,-.0255;-1.4574,-.465,.4294;-.4229,.6222,-1.3009;-2.1217,1.6373,-.1469;.0068,1.36,.8431;-.3759,1.6687,1.6704;1.3066,.2285,1.5087;-4.2978,-.5267,.6323;2.7572,-.7516,-1.3055;.8696,-2.5632,.2574;1.3015,-2.1703,-.5294;3.8216,.0687,-.1375;3.7033,.9976,-.3578;-.0023,-2.1537,.2691;3.2087,-.0827,.6195;-4.669,.3314,.414;-3.8938,.8561,.1842;1.9655,-.4377,1.7854;1.63,-1.2594,1.379;2.0873,-1.2147,-1.8535;1.3722,-.5749,-1.9349; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 638.4314155927 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 2.280e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.021 sec -1 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-.9885,.7915,-.0255;-1.4574,-.465,.4294;-.4229,.6222,-1.3009;-2.1217,1.6373,-.1469;.0068,1.36,.8431;-.3759,1.6687,1.6704;1.3066,.2285,1.5087;-4.2978,-.5267,.6323;2.7572,-.7516,-1.3055;.8696,-2.5632,.2574;1.3015,-2.1703,-.5294;3.8216,.0687,-.1375;3.7033,.9976,-.3578;-.0023,-2.1537,.2691;3.2087,-.0827,.6195;-4.669,.3314,.414;-3.8938,.8561,.1842;1.9655,-.4377,1.7854;1.63,-1.2594,1.379;2.0873,-1.2147,-1.8535;1.3722,-.5749,-1.9349; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 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 1519 GEPOL Volume 1038.4020 GEPOL Surface-area 765.6309 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.26931016 638.43141559 -1419.70072576 -2369.72377154 950.02304578 -0.11556141 -1557.82196315 776.55265299 2.00607384 46.000037585872 46.000037585872 92.000075171744 -49.193870449356 -4.178024719883 -53.371895169238 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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47.6793 48.1476 48.2316 48.3266 48.3737 48.5100 48.7873 48.8739 48.9656 49.0059 49.1211 49.3291 49.3528 49.4486 49.5433 49.6354 49.9631 50.1396 50.3838 51.2421 51.4259 52.2516 53.2323 53.7354 54.1897 54.7793 55.2543 57.1324 63.5668 65.5092 66.6662 67.5740 67.6706 68.4940 68.7624 69.1317 70.0431 71.9616 73.6687 73.7256 73.9506 74.5744 74.7595 74.9823 84.1559 87.1690 89.1870 89.4527 270.8268 687.9114 690.6599 692.8016 693.2809 695.0230 696.3388 890.3083 890.7494 898.4886 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.672618 -0.427444 -0.412372 -0.425781 -0.754269 0.469583 0.461542 0.447634 0.451059 -0.923942 0.448101 -0.917289 0.455794 0.452070 0.454962 -0.933760 0.454075 -0.941977 0.442113 -0.922787 0.450070 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3274 9.4274 9.4124 9.4258 8.7543 0.5304 0.5385 0.5524 0.5489 8.9239 0.5519 8.9173 0.5442 0.5479 0.5450 8.9338 0.5459 8.9420 0.5579 8.9228 0.5499 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 8.0000 1.0000 0.6726 -0.4274 -0.4124 -0.4258 -0.7543 0.4696 0.4615 0.4476 0.4511 -0.9239 0.4481 -0.9173 0.4558 0.4521 0.4550 -0.9338 0.4541 -0.9420 0.4421 -0.9228 0.4501 3.7025 0.9717 0.9846 0.9757 1.8770 0.7569 0.8086 0.7874 0.8254 1.6097 0.8272 1.6205 0.7768 0.7987 0.8219 1.5415 0.8090 1.6008 0.8305 1.6141 0.7995 3.7025 0.9717 0.9846 0.9757 1.8770 0.7569 0.8086 0.7874 0.8254 1.6097 0.8272 1.6205 0.7768 0.7987 0.8219 1.5415 0.8090 1.6008 0.8305 1.6141 0.7995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8798 0.9083 0.8626 0.9723 0.7488 0.1189 0.6847 0.7857 0.1556 0.6703 0.6784 0.7516 0.1370 0.1494 0.7776 0.6554 0.1655 0.7331 0.6947 0.7542 0 1 0 2 0 3 0 4 4 5 4 6 6 17 7 15 8 11 8 19 9 10 9 13 9 18 10 19 11 12 11 14 14 17 15 16 17 18 19 20 -0.007452016 -781.205921262631 11.38612 -10.92236 0.46376 -5.81563 6.80159 0.98596 2.84948 -2.35351 0.49597 1.19715 3.04293