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:-1.2271,.2942,.3869;-1.5299,-.8854,-.3313;-.1938,.9747,-.2748;-2.399,1.1023,.3565;-.8074,.0395,1.7395;-1.4691,-.4514,2.2365;2.2211,-.7071,1.5163;-1.4397,3.3015,-1.7281;1.2316,-2.3743,.6654;2.1363,-.9672,-1.8024;1.388,-.3905,-1.9882;3.1223,.4013,.3768;2.5193,1.1502,.4207;1.7435,-1.6969,-1.2735;2.8476,-.0694,-.4397;-2.3917,3.2204,-1.6269;-2.4897,2.5184,-.9738;1.6275,-1.3067,2.0109;.7708,-.8382,2.0022;.9833,-2.8448,-.1628;.0672,-2.5836,-.3056; 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 644.1003076307 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 2.305e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.018 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:-1.2271,.2942,.3869;-1.5299,-.8854,-.3313;-.1938,.9747,-.2748;-2.399,1.1023,.3565;-.8074,.0395,1.7395;-1.4691,-.4514,2.2365;2.2211,-.7071,1.5163;-1.4397,3.3015,-1.7281;1.2316,-2.3743,.6654;2.1363,-.9672,-1.8024;1.388,-.3905,-1.9882;3.1223,.4013,.3768;2.5193,1.1502,.4207;1.7435,-1.6969,-1.2735;2.8476,-.0694,-.4397;-2.3917,3.2204,-1.6269;-2.4897,2.5184,-.9738;1.6275,-1.3067,2.0109;.7708,-.8382,2.0022;.9833,-2.8448,-.1628;.0672,-2.5836,-.3056; 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 1540 GEPOL Volume 1043.8527 GEPOL Surface-area 778.5415 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -781.26821659 644.10030763 -1425.36852422 -2381.15944117 955.79091694 -0.11538694 -1557.82278120 776.55456461 2.00606996 46.000065362482 46.000065362482 92.000130724963 -49.195115994304 -4.178148820757 -53.373264815061 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 -681.2750 -681.2010 -681.1763 -530.0139 -529.9807 -529.9637 -529.7430 -529.7070 -529.7030 -191.5371 -35.1402 -33.8711 -33.8006 -30.3069 -29.9043 -29.8387 -29.7808 -29.5552 -29.3029 -16.8898 -15.8504 -15.7372 -15.6419 -15.6349 -15.5166 -15.4416 -14.7573 -14.5793 -13.0398 -12.6695 -12.5885 -12.3961 -12.3229 -12.2319 -12.1148 -11.7763 -11.6218 -11.5344 -11.1290 -10.6602 -9.9277 -9.9063 -9.8177 -9.7786 -9.6915 -9.5458 3.1704 4.3774 4.6123 4.8194 5.5830 6.5810 6.8096 7.6155 7.9832 8.6251 8.9971 9.3070 9.4706 9.6939 10.3630 13.3989 13.4960 13.7073 15.3837 22.3477 23.6644 23.8007 23.9272 24.0817 25.0352 25.3197 25.7247 26.0078 26.0915 26.7122 26.7652 27.2054 27.6089 27.9354 28.2463 28.5691 29.1229 29.4019 29.9344 30.3244 30.9267 31.2103 31.4919 31.9127 31.9586 32.7114 33.0703 33.2556 33.4749 33.6977 33.9573 34.4557 34.7571 35.1271 35.6671 36.6768 37.1533 37.5406 37.8588 38.1231 39.4476 39.8655 40.1874 40.8176 41.4014 45.0918 46.7617 46.8129 47.3223 47.9621 48.2190 48.3088 48.3811 48.5596 48.6686 48.8296 48.9043 49.0538 49.1194 49.2697 49.4084 49.4391 49.5237 49.5666 49.6825 50.0190 50.2316 51.3098 51.7628 52.1593 53.2418 53.8441 53.9615 54.9224 55.4948 57.1527 63.7413 65.8960 66.9089 67.4872 67.6933 68.0895 68.5968 69.3921 70.5145 72.1247 73.6515 73.8253 74.0796 74.6077 74.7731 75.5502 83.9838 87.1688 89.1833 89.4403 270.8363 687.4889 690.8138 693.1826 693.4962 694.8869 696.4952 890.5710 890.6611 898.5300 -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 0.667668 -0.423494 -0.418713 -0.430213 -0.757023 0.467899 0.443792 0.448271 0.451379 -0.914936 0.454763 -0.914488 0.453143 0.453994 0.452885 -0.935467 0.455444 -0.949296 0.461059 -0.920648 0.453980 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 4.3323 9.4235 9.4187 9.4302 8.7570 0.5321 0.5562 0.5517 0.5486 8.9149 0.5452 8.9145 0.5469 0.5460 0.5471 8.9355 0.5446 8.9493 0.5389 8.9206 0.5460 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 0.6677 -0.4235 -0.4187 -0.4302 -0.7570 0.4679 0.4438 0.4483 0.4514 -0.9149 0.4548 -0.9145 0.4531 0.4540 0.4529 -0.9355 0.4554 -0.9493 0.4611 -0.9206 0.4540 3.7120 0.9756 0.9723 0.9693 1.8729 0.7592 0.8302 0.7856 0.8265 1.6253 0.7834 1.6218 0.7829 0.8223 0.8227 1.5397 0.8089 1.5936 0.8097 1.6212 0.7930 3.7120 0.9756 0.9723 0.9693 1.8729 0.7592 0.8302 0.7856 0.8265 1.6253 0.7834 1.6218 0.7829 0.8223 0.8227 1.5397 0.8089 1.5936 0.8097 1.6212 0.7930 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9046 0.9105 0.8510 0.9629 0.7503 0.1218 0.1444 0.6868 0.7866 0.1662 0.6606 0.7705 0.6641 0.1533 0.7748 0.6692 0.1586 0.7286 0.6835 0.7562 0 1 0 2 0 3 0 4 4 5 4 18 6 11 6 17 7 15 8 17 8 19 9 10 9 13 9 14 11 12 11 14 13 19 15 16 17 18 19 20 -0.007522939 -781.206304838100 12.12043 -12.43351 -0.31309 -3.37028 3.45994 0.08966 -0.24900 0.53986 0.29086 0.43665 1.10988 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:-1.2252,.2921,.3851;-1.5292,-.8864,-.334;-.1914,.9724,-.2758;-2.3953,1.1025,.3557;-.8062,.0355,1.738;-1.4694,-.4528,2.2355;2.2223,-.71,1.5169;-1.4433,3.3052,-1.7341;1.2344,-2.375,.6643;2.1329,-.9668,-1.8028;1.3868,-.3855,-1.9815;3.1202,.3998,.3773;2.5229,1.1531,.4225;1.7405,-1.6961,-1.2733;2.8428,-.0671,-.4406;-2.3939,3.2098,-1.6346;-2.4816,2.5229,-.9633;1.6269,-1.3089,2.011;.7719,-.8371,2.0032;.98,-2.8444,-.1629;.0653,-2.5766,-.3024; 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 644.3722816483 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 2.302e-02 Time for diagonalization 0.011 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.027 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:-1.2252,.2921,.3851;-1.5292,-.8864,-.334;-.1914,.9724,-.2758;-2.3953,1.1025,.3557;-.8062,.0355,1.738;-1.4694,-.4528,2.2355;2.2223,-.71,1.5169;-1.4433,3.3052,-1.7341;1.2344,-2.375,.6643;2.1329,-.9668,-1.8028;1.3868,-.3855,-1.9815;3.1202,.3998,.3773;2.5229,1.1531,.4225;1.7405,-1.6961,-1.2733;2.8428,-.0671,-.4406;-2.3939,3.2098,-1.6346;-2.4816,2.5229,-.9633;1.6269,-1.3089,2.011;.7719,-.8371,2.0032;.98,-2.8444,-.1629;.0653,-2.5766,-.3024; 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 1542 GEPOL Volume 1043.3972 GEPOL Surface-area 777.8657 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.26838771 644.37228165 -1425.64066935 -2381.70671434 956.06604498 -0.11541637 -1557.82309173 776.55470402 2.00607000 46.000070379499 46.000070379499 92.000140758998 -49.194990128811 -4.178224132515 -53.373214261326 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 -681.2787 -681.2030 -681.1829 -530.0139 -529.9789 -529.9663 -529.7500 -529.7071 -529.7028 -191.5412 -35.1459 -33.8737 -33.8089 -30.3078 -29.9042 -29.8389 -29.7800 -29.5550 -29.3002 -16.8938 -15.8516 -15.7396 -15.6469 -15.6339 -15.5119 -15.4416 -14.7629 -14.5815 -13.0445 -12.6743 -12.5860 -12.3995 -12.3255 -12.2320 -12.1170 -11.7791 -11.6268 -11.5359 -11.1334 -10.6596 -9.9285 -9.9056 -9.8176 -9.7796 -9.6923 -9.5431 3.1736 4.3815 4.6142 4.8250 5.5877 6.5854 6.8140 7.6178 7.9813 8.6272 8.9980 9.3106 9.4711 9.6999 10.3651 13.3986 13.4947 13.7071 15.3823 22.3473 23.6589 23.7962 23.9253 24.0927 25.0290 25.3207 25.7246 26.0059 26.0913 26.6968 26.7808 27.2071 27.6077 27.9439 28.2456 28.5726 29.1242 29.4041 29.9322 30.3162 30.9336 31.2073 31.4993 31.9194 31.9660 32.7092 33.0778 33.2489 33.4763 33.6965 33.9737 34.4569 34.7478 35.1358 35.6704 36.6848 37.1594 37.5322 37.8553 38.1576 39.4552 39.8772 40.1819 40.8046 41.4522 45.0886 46.7619 46.8167 47.3384 47.9655 48.2174 48.3120 48.3842 48.5617 48.6694 48.8279 48.9060 49.0551 49.1194 49.2722 49.4115 49.4334 49.5216 49.5630 49.6707 50.0183 50.2322 51.3190 51.7648 52.1550 53.2396 53.8400 53.9610 54.9217 55.4930 57.1519 63.7291 65.8963 66.9085 67.5020 67.7426 68.0840 68.6004 69.3799 70.5226 72.1226 73.6566 73.8226 74.0877 74.6219 74.7916 75.5489 83.9826 87.1826 89.1882 89.4366 270.8389 687.4958 690.8268 693.1780 693.5040 694.8992 696.4973 890.5718 890.6631 898.5339 -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 0.667969 -0.423082 -0.418721 -0.429915 -0.757310 0.467932 0.443918 0.448220 0.451298 -0.914978 0.454762 -0.914435 0.453217 0.453894 0.452790 -0.935707 0.455489 -0.949454 0.461064 -0.920962 0.454012 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 4.3320 9.4231 9.4187 9.4299 8.7573 0.5321 0.5561 0.5518 0.5487 8.9150 0.5452 8.9144 0.5468 0.5461 0.5472 8.9357 0.5445 8.9495 0.5389 8.9210 0.5460 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 0.6680 -0.4231 -0.4187 -0.4299 -0.7573 0.4679 0.4439 0.4482 0.4513 -0.9150 0.4548 -0.9144 0.4532 0.4539 0.4528 -0.9357 0.4555 -0.9495 0.4611 -0.9210 0.4540 3.7114 0.9763 0.9723 0.9698 1.8726 0.7592 0.8300 0.7855 0.8266 1.6252 0.7835 1.6218 0.7828 0.8225 0.8228 1.5395 0.8090 1.5936 0.8097 1.6210 0.7932 3.7114 0.9763 0.9723 0.9698 1.8726 0.7592 0.8300 0.7855 0.8266 1.6252 0.7835 1.6218 0.7828 0.8225 0.8228 1.5395 0.8090 1.5936 0.8097 1.6210 0.7932 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.9045 0.9103 0.8508 0.9623 0.7503 0.1220 0.1443 0.6867 0.7868 0.1664 0.6606 0.7702 0.6641 0.1535 0.7749 0.6691 0.1587 0.7280 0.6834 0.7557 0 1 0 2 0 3 0 4 4 5 4 18 6 11 6 17 7 15 8 17 8 19 9 10 9 13 9 14 11 12 11 14 13 19 15 16 17 18 19 20 -0.007530062 -781.206363417614 12.11506 -12.41386 -0.29880 -3.33183 3.46610 0.13428 -0.22016 0.53882 0.31866 0.45701 1.16162 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:-1.2223,.2902,.3831;-1.5288,-.8869,-.3367;-.1875,.9692,-.2776;-2.3902,1.1037,.3553;-.8032,.0311,1.7359;-1.4682,-.4538,2.2343;2.2228,-.7092,1.5174;-1.4472,3.3063,-1.7436;1.2308,-2.3745,.6673;2.1275,-.9629,-1.8021;1.382,-.3794,-1.9752;3.1199,.4,.3781;2.525,1.155,.4229;1.7363,-1.6936,-1.2736;2.8407,-.0684,-.4382;-2.396,3.208,-1.6317;-2.4733,2.5174,-.963;1.6298,-1.3103,2.0121;.7726,-.8422,2.0027;.9773,-2.8414,-.1617;.0632,-2.5713,-.3014; 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 644.6973551436 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 2.300e-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:-1.2223,.2902,.3831;-1.5288,-.8869,-.3367;-.1875,.9692,-.2776;-2.3902,1.1037,.3553;-.8032,.0311,1.7359;-1.4682,-.4538,2.2343;2.2228,-.7092,1.5174;-1.4472,3.3063,-1.7436;1.2308,-2.3745,.6673;2.1275,-.9629,-1.8021;1.382,-.3794,-1.9752;3.1199,.4,.3781;2.525,1.155,.4229;1.7363,-1.6936,-1.2736;2.8407,-.0684,-.4382;-2.396,3.208,-1.6317;-2.4733,2.5174,-.963;1.6298,-1.3103,2.0121;.7726,-.8422,2.0027;.9773,-2.8414,-.1617;.0632,-2.5713,-.3014; 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 1536 GEPOL Volume 1042.8636 GEPOL Surface-area 776.9537 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.26853134 644.69735514 -1425.96588648 -2382.35116956 956.38528308 -0.11539662 -1557.82598899 776.55745765 2.00606661 46.000070844655 46.000070844655 92.000141689310 -49.195129205921 -4.178318978028 -53.373448183949 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 -681.2884 -681.2073 -681.1940 -530.0151 -529.9767 -529.9695 -529.7435 -529.7035 -529.7022 -191.5448 -35.1529 -33.8784 -33.8179 -30.3085 -29.9045 -29.8386 -29.7776 -29.5544 -29.2976 -16.8982 -15.8498 -15.7437 -15.6523 -15.6353 -15.5095 -15.4419 -14.7696 -14.5844 -13.0493 -12.6796 -12.5851 -12.4036 -12.3281 -12.2314 -12.1186 -11.7774 -11.6325 -11.5390 -11.1392 -10.6590 -9.9286 -9.9053 -9.8179 -9.7767 -9.6910 -9.5433 3.1768 4.3866 4.6150 4.8293 5.5924 6.5884 6.8234 7.6182 7.9831 8.6269 8.9986 9.3178 9.4731 9.7291 10.3701 13.3998 13.4914 13.7145 15.3828 22.3409 23.6566 23.7959 23.9311 24.0963 25.0278 25.3203 25.7224 26.0024 26.0899 26.6980 26.7782 27.2082 27.6073 27.9474 28.2464 28.5779 29.1155 29.4071 29.9300 30.3176 30.9352 31.2020 31.4993 31.9455 31.9677 32.7053 33.0804 33.2482 33.4795 33.7028 33.9940 34.4564 34.7491 35.1370 35.6723 36.6958 37.1661 37.5482 37.8472 38.1920 39.4718 39.8797 40.1780 40.8253 41.4751 45.0872 46.7615 46.8180 47.3460 47.9738 48.2150 48.3138 48.3881 48.5612 48.6704 48.8275 48.9081 49.0604 49.1217 49.2699 49.4109 49.4317 49.5227 49.5665 49.6612 50.0217 50.2258 51.3244 51.7695 52.1639 53.2499 53.8845 53.9625 54.9217 55.4818 57.1623 63.7204 65.8985 66.9092 67.5019 67.7946 68.0868 68.6070 69.3880 70.5279 72.1216 73.6524 73.8249 74.1312 74.6162 74.8058 75.5732 83.9841 87.1971 89.1909 89.4319 270.8392 687.5038 690.8888 693.1828 693.5124 694.9048 696.5153 890.5689 890.6607 898.5388 -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 0.668432 -0.422841 -0.418681 -0.429796 -0.757475 0.467952 0.443846 0.448088 0.451147 -0.915116 0.454732 -0.914503 0.453297 0.453904 0.452828 -0.936077 0.455687 -0.949482 0.461078 -0.921066 0.454047 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 4.3316 9.4228 9.4187 9.4298 8.7575 0.5320 0.5562 0.5519 0.5489 8.9151 0.5453 8.9145 0.5467 0.5461 0.5472 8.9361 0.5443 8.9495 0.5389 8.9211 0.5460 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 0.6684 -0.4228 -0.4187 -0.4298 -0.7575 0.4680 0.4438 0.4481 0.4511 -0.9151 0.4547 -0.9145 0.4533 0.4539 0.4528 -0.9361 0.4557 -0.9495 0.4611 -0.9211 0.4540 3.7108 0.9767 0.9725 0.9701 1.8725 0.7592 0.8301 0.7855 0.8268 1.6252 0.7838 1.6217 0.7827 0.8225 0.8228 1.5390 0.8091 1.5937 0.8096 1.6209 0.7933 3.7108 0.9767 0.9725 0.9701 1.8725 0.7592 0.8301 0.7855 0.8268 1.6252 0.7838 1.6217 0.7827 0.8225 0.8228 1.5390 0.8091 1.5937 0.8096 1.6209 0.7933 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.9045 0.9100 0.8504 0.9620 0.7502 0.1222 0.1444 0.6867 0.7869 0.1667 0.6605 0.7699 0.6641 0.1536 0.7748 0.6689 0.1587 0.7273 0.6831 0.7554 0 1 0 2 0 3 0 4 4 5 4 18 6 11 6 17 7 15 8 17 8 19 9 10 9 13 9 14 11 12 11 14 13 19 15 16 17 18 19 20 -0.007540078 -781.206376011898 12.09143 -12.39289 -0.30146 -3.32043 3.45722 0.13679 -0.21045 0.52430 0.31384 0.45617 1.15948 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:-1.2223,.2902,.3831;-1.5288,-.8869,-.3367;-.1875,.9692,-.2776;-2.3902,1.1037,.3553;-.8032,.0311,1.7359;-1.4682,-.4538,2.2343;2.2228,-.7092,1.5174;-1.4472,3.3063,-1.7436;1.2308,-2.3745,.6673;2.1275,-.9629,-1.8021;1.382,-.3794,-1.9752;3.1199,.4,.3781;2.525,1.155,.4229;1.7363,-1.6936,-1.2736;2.8407,-.0684,-.4382;-2.396,3.208,-1.6317;-2.4733,2.5174,-.963;1.6298,-1.3103,2.0121;.7726,-.8422,2.0027;.9773,-2.8414,-.1617;.0632,-2.5713,-.3014; 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 644.6973551436 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 2.300e-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 0.012 sec Total time needed 0.018 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:-1.2223,.2902,.3831;-1.5288,-.8869,-.3367;-.1875,.9692,-.2776;-2.3902,1.1037,.3553;-.8032,.0311,1.7359;-1.4682,-.4538,2.2343;2.2228,-.7092,1.5174;-1.4472,3.3063,-1.7436;1.2308,-2.3745,.6673;2.1275,-.9629,-1.8021;1.382,-.3794,-1.9752;3.1199,.4,.3781;2.525,1.155,.4229;1.7363,-1.6936,-1.2736;2.8407,-.0684,-.4382;-2.396,3.208,-1.6317;-2.4733,2.5174,-.963;1.6298,-1.3103,2.0121;.7726,-.8422,2.0027;.9773,-2.8414,-.1617;.0632,-2.5713,-.3014; 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 1536 GEPOL Volume 1042.8636 GEPOL Surface-area 776.9537 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -781.26850176 644.69735514 -1425.96585691 -2382.35001083 956.38415392 -0.11539554 -1557.82441266 776.55591090 2.00606858 46.000070839197 46.000070839197 92.000141678394 -49.195184510888 -4.178321704603 -53.373506215490 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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