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:-1.9858,-.0336,.0776;-3.0505,.6337,-.5666;-1.5334,.8257,1.1211;-2.4816,-1.2108,.6567;-.9239,-.3698,-.8326;-.4143,.4295,-1.0834;.7999,-2.8248,.1559;2.9384,.633,-.1856;.2446,.3541,2.0767;3.2306,-.8933,-1.188;2.8664,-.5985,-2.0282;.5066,1.9482,-1.3128;1.2727,1.7824,-.7152;2.4862,-1.3602,-.7561;-.0555,2.5506,-.8161;2.5992,1.3902,.3305;2.1165,.9695,1.0682;1.06,-1.8984,.1587;.3007,-1.3998,-.2321;1.1091,-.0268,2.2735;1.1364,-.8135,1.7006; 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 657.9360343484 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 2.134e-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 0.014 sec Total time needed 0.020 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:-1.9858,-.0336,.0776;-3.0505,.6337,-.5666;-1.5334,.8257,1.1211;-2.4816,-1.2108,.6567;-.9239,-.3698,-.8326;-.4143,.4295,-1.0834;.7999,-2.8248,.1559;2.9384,.633,-.1856;.2446,.3541,2.0767;3.2306,-.8933,-1.188;2.8664,-.5985,-2.0282;.5066,1.9482,-1.3128;1.2727,1.7824,-.7152;2.4862,-1.3602,-.7561;-.0555,2.5506,-.8161;2.5992,1.3902,.3305;2.1165,.9695,1.0682;1.06,-1.8984,.1587;.3007,-1.3998,-.2321;1.1091,-.0268,2.2735;1.1364,-.8135,1.7006; 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 1487 GEPOL Volume 1038.7814 GEPOL Surface-area 760.3333 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -781.27836128 657.93603435 -1439.21439563 -2409.68018651 970.46579089 -0.12309347 -1557.82138107 776.54301980 2.00609798 45.999924351041 45.999924351041 91.999848702082 -49.195406140871 -4.184566990771 -53.379973131642 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 -681.1140 -680.9676 -680.8839 -530.2614 -530.0048 -529.9859 -529.9223 -529.7754 -529.3419 -191.2850 -34.9363 -33.6808 -33.5658 -30.3800 -30.0427 -29.9458 -29.8642 -29.4330 -29.0421 -16.6337 -16.1530 -15.8102 -15.7265 -15.6939 -15.5205 -15.2603 -14.5657 -14.4017 -13.1435 -12.7270 -12.5216 -12.3782 -12.2211 -12.1707 -12.0372 -11.7828 -11.3795 -11.3503 -10.9287 -10.5660 -10.0952 -9.9053 -9.8985 -9.7601 -9.6822 -9.3573 3.1304 4.4576 4.8169 5.4024 6.4242 6.7136 7.4807 7.9189 8.0103 8.3077 8.8934 9.2308 9.3361 9.6070 10.9371 13.3606 13.5116 13.8573 15.5692 22.3630 22.8096 23.6619 24.4990 24.8630 25.0090 25.4027 25.7034 26.1688 26.2919 26.6453 27.2794 27.8936 28.2243 28.4292 28.6176 29.1693 29.9942 30.6204 30.9155 30.9539 31.1858 31.5026 31.8969 32.5282 32.6484 33.0056 33.0856 33.3124 33.7403 33.9024 34.2468 34.3770 35.0439 35.4196 35.6138 35.9167 36.7197 37.2491 37.7289 38.0426 38.2188 38.9746 39.5678 41.2412 43.1389 45.3504 46.7135 47.0304 47.5524 48.0834 48.1564 48.3512 48.4583 48.5204 48.7244 48.8393 48.8506 49.0159 49.0765 49.3440 49.4599 49.5853 49.6093 49.7328 50.2520 50.7305 51.3040 51.6010 51.9435 52.8142 53.2479 54.2245 54.8205 55.6252 56.1293 57.4606 63.7810 66.5182 66.8551 67.8486 68.4440 68.9830 69.5151 70.0605 70.4855 72.0502 73.6195 74.0391 74.2540 74.9212 75.1737 76.1452 84.5299 87.3015 89.3767 89.4361 271.0188 688.1962 690.8604 692.7757 694.9585 696.0497 697.2636 890.5136 891.1284 898.6704 -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 0.650725 -0.427062 -0.439331 -0.421810 -0.805794 0.469878 0.467967 0.445142 0.456457 -0.914026 0.456028 -0.920999 0.453279 0.460217 0.456691 -0.941304 0.443799 -0.905299 0.483460 -0.920950 0.452931 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 4.3493 9.4271 9.4393 9.4218 8.8058 0.5301 0.5320 0.5549 0.5435 8.9140 0.5440 8.9210 0.5467 0.5398 0.5433 8.9413 0.5562 8.9053 0.5165 8.9209 0.5471 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 0.6507 -0.4271 -0.4393 -0.4218 -0.8058 0.4699 0.4680 0.4451 0.4565 -0.9140 0.4560 -0.9210 0.4533 0.4602 0.4567 -0.9413 0.4438 -0.9053 0.4835 -0.9209 0.4529 3.7405 0.9617 0.9586 0.9673 1.8240 0.7952 0.7668 0.8274 0.8013 1.6230 0.7767 1.6143 0.8251 0.8119 0.7773 1.5979 0.8298 1.6805 0.7891 1.6184 0.8154 3.7405 0.9617 0.9586 0.9673 1.8240 0.7952 0.7668 0.8274 0.8013 1.6230 0.7767 1.6143 0.8251 0.8119 0.7773 1.5979 0.8298 1.6805 0.7891 1.6184 0.8154 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9302 0.8500 0.9341 0.9621 0.6464 0.1596 0.1427 0.7642 0.1407 0.6888 0.7342 0.7775 0.6761 0.6530 0.7743 0.1706 0.1338 0.6909 0.1394 0.6189 0.1144 0.7014 0 1 0 2 0 3 0 4 4 5 4 18 5 11 6 17 7 9 7 15 8 19 9 10 9 13 11 12 11 14 12 15 13 17 15 16 16 19 17 18 17 20 19 20 -0.008288425 -781.210961834213 21.81496 -20.45189 1.36307 -0.71800 -0.23493 -0.95293 -2.50025 1.91810 -0.58216 1.76208 4.47886 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:-1.9848,-.0331,.0783;-3.0511,.6345,-.5631;-1.5282,.8272,1.1192;-2.4801,-1.209,.6605;-.9259,-.371,-.8347;-.4165,.4278,-1.0881;.7991,-2.8249,.1555;2.9391,.6362,-.1866;.2443,.3531,2.0822;3.2315,-.8927,-1.1851;2.8721,-.5977,-2.0274;.5082,1.9463,-1.314;1.2684,1.7819,-.7086;2.4846,-1.3597,-.7577;-.0575,2.5518,-.8249;2.5975,1.3909,.3318;2.1191,.9665,1.0701;1.0594,-1.8985,.1569;.2993,-1.3999,-.2324;1.1092,-.0295,2.2744;1.1346,-.8125,1.6964; 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 657.9928415253 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 2.135e-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 0.015 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:-1.9848,-.0331,.0783;-3.0511,.6345,-.5631;-1.5282,.8272,1.1192;-2.4801,-1.209,.6605;-.9259,-.371,-.8347;-.4165,.4278,-1.0881;.7991,-2.8249,.1555;2.9391,.6362,-.1866;.2443,.3531,2.0822;3.2315,-.8927,-1.1851;2.8721,-.5977,-2.0274;.5082,1.9463,-1.314;1.2684,1.7819,-.7086;2.4846,-1.3597,-.7577;-.0575,2.5518,-.8249;2.5975,1.3909,.3318;2.1191,.9665,1.0701;1.0594,-1.8985,.1569;.2993,-1.3999,-.2324;1.1092,-.0295,2.2744;1.1346,-.8125,1.6964; 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 1489 GEPOL Volume 1038.7876 GEPOL Surface-area 760.2879 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.27836352 657.99284153 -1439.27120505 -2409.80363630 970.53243125 -0.12306397 -1557.81961165 776.54124813 2.00610028 45.999927352742 45.999927352742 91.999854705483 -49.195246359276 -4.184567379016 -53.379813738293 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 -681.1129 -680.9683 -680.8833 -530.2636 -530.0020 -529.9839 -529.9185 -529.7767 -529.3442 -191.2857 -34.9361 -33.6807 -33.5652 -30.3800 -30.0420 -29.9439 -29.8618 -29.4324 -29.0423 -16.6333 -16.1551 -15.8097 -15.7263 -15.6915 -15.5199 -15.2593 -14.5653 -14.4020 -13.1423 -12.7277 -12.5204 -12.3793 -12.2192 -12.1701 -12.0360 -11.7818 -11.3785 -11.3501 -10.9283 -10.5659 -10.0969 -9.9049 -9.8980 -9.7569 -9.6836 -9.3587 3.1324 4.4582 4.8181 5.3963 6.4233 6.7103 7.4820 7.9236 8.0156 8.3096 8.8939 9.2291 9.3338 9.6101 10.9362 13.3586 13.5043 13.8571 15.5674 22.3689 22.8106 23.6590 24.4944 24.8667 25.0096 25.4055 25.7041 26.1724 26.2909 26.6453 27.2790 27.8853 28.2257 28.4332 28.6199 29.1707 29.9983 30.6198 30.9156 30.9457 31.1912 31.4969 31.8956 32.5339 32.6494 33.0068 33.0894 33.3211 33.7298 33.9054 34.2461 34.3773 35.0417 35.4188 35.6145 35.9120 36.7159 37.2456 37.7281 38.0328 38.2093 38.9750 39.5627 41.2397 43.1231 45.3467 46.7133 47.0341 47.5469 48.0837 48.1538 48.3554 48.4608 48.5204 48.7278 48.8421 48.8496 49.0171 49.0732 49.3396 49.4577 49.5874 49.6097 49.7304 50.2476 50.7381 51.3027 51.5993 51.9422 52.8206 53.2443 54.2187 54.8216 55.6237 56.1315 57.4703 63.7794 66.5153 66.8559 67.8696 68.4642 69.0064 69.5112 70.0575 70.4843 72.0497 73.6124 74.0526 74.2382 74.9028 75.1832 76.1309 84.5283 87.2940 89.3716 89.4374 271.0164 688.1930 690.8592 692.7886 694.9739 696.0538 697.2501 890.5134 891.1310 898.6697 -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 0.650663 -0.427112 -0.439303 -0.421869 -0.805665 0.469858 0.468045 0.445218 0.456412 -0.914073 0.456009 -0.921138 0.453263 0.460238 0.456616 -0.941195 0.443837 -0.905277 0.483623 -0.921070 0.452920 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 4.3493 9.4271 9.4393 9.4219 8.8057 0.5301 0.5320 0.5548 0.5436 8.9141 0.5440 8.9211 0.5467 0.5398 0.5434 8.9412 0.5562 8.9053 0.5164 8.9211 0.5471 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 0.6507 -0.4271 -0.4393 -0.4219 -0.8057 0.4699 0.4680 0.4452 0.4564 -0.9141 0.4560 -0.9211 0.4533 0.4602 0.4566 -0.9412 0.4438 -0.9053 0.4836 -0.9211 0.4529 3.7406 0.9616 0.9586 0.9672 1.8243 0.7951 0.7667 0.8273 0.8014 1.6229 0.7767 1.6140 0.8251 0.8119 0.7773 1.5981 0.8297 1.6806 0.7889 1.6182 0.8155 3.7406 0.9616 0.9586 0.9672 1.8243 0.7951 0.7667 0.8273 0.8014 1.6229 0.7767 1.6140 0.8251 0.8119 0.7773 1.5981 0.8297 1.6806 0.7889 1.6182 0.8155 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.9302 0.8502 0.9340 0.9620 0.6467 0.1596 0.1425 0.7641 0.1406 0.6888 0.7343 0.7775 0.6761 0.6528 0.7744 0.1708 0.1338 0.6909 0.1393 0.6187 0.1147 0.7011 0 1 0 2 0 3 0 4 4 5 4 18 5 11 6 17 7 9 7 15 8 19 9 10 9 13 11 12 11 14 12 15 13 17 15 16 16 19 17 18 17 20 19 20 -0.008287231 -781.210951561744 21.79941 -20.44032 1.35909 -0.72223 -0.22671 -0.94893 -2.51567 1.92533 -0.59033 1.75957 4.47247 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:-1.9841,-.0326,.0792;-3.0512,.6351,-.5608;-1.5255,.8277,1.1192;-2.4789,-1.2082,.6625;-.9271,-.3713,-.8357;-.4175,.4271,-1.0898;.7985,-2.8241,.1549;2.9379,.6352,-.1836;.2447,.3515,2.084;3.2327,-.8921,-1.1845;2.8723,-.5975,-2.0265;.507,1.9457,-1.316;1.2707,1.7814,-.7147;2.4864,-1.3588,-.7556;-.0561,2.5516,-.8245;2.5955,1.3912,.3322;2.1152,.9688,1.0704;1.0587,-1.8976,.156;.2994,-1.3995,-.2357;1.1097,-.0317,2.275;1.134,-.8144,1.6965; 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 658.0268141740 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 2.137e-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 0.012 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:-1.9841,-.0326,.0792;-3.0512,.6351,-.5608;-1.5255,.8277,1.1192;-2.4789,-1.2082,.6625;-.9271,-.3713,-.8357;-.4175,.4271,-1.0898;.7985,-2.8241,.1549;2.9379,.6352,-.1836;.2447,.3515,2.084;3.2327,-.8921,-1.1845;2.8723,-.5975,-2.0265;.507,1.9457,-1.316;1.2707,1.7814,-.7147;2.4864,-1.3588,-.7556;-.0561,2.5516,-.8245;2.5955,1.3912,.3322;2.1152,.9688,1.0704;1.0587,-1.8976,.156;.2994,-1.3995,-.2357;1.1097,-.0317,2.275;1.134,-.8144,1.6965; 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 1488 GEPOL Volume 1038.8170 GEPOL Surface-area 760.3576 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.27837933 658.02681417 -1439.30519351 -2409.87549114 970.57029763 -0.12305073 -1557.82004559 776.54166626 2.00609975 45.999925493519 45.999925493519 91.999850987039 -49.195202045536 -4.184561542097 -53.379763587634 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 -681.1147 -680.9679 -680.8833 -530.2649 -530.0001 -529.9856 -529.9227 -529.7775 -529.3445 -191.2860 -34.9361 -33.6810 -33.5653 -30.3800 -30.0420 -29.9428 -29.8620 -29.4328 -29.0430 -16.6338 -16.1544 -15.8105 -15.7263 -15.6936 -15.5197 -15.2596 -14.5655 -14.4019 -13.1434 -12.7290 -12.5212 -12.3801 -12.2189 -12.1703 -12.0346 -11.7816 -11.3785 -11.3498 -10.9286 -10.5666 -10.0971 -9.9055 -9.8965 -9.7598 -9.6822 -9.3584 3.1321 4.4586 4.8184 5.3966 6.4234 6.7110 7.4827 7.9215 8.0150 8.3110 8.8923 9.2284 9.3340 9.6055 10.9280 13.3578 13.5043 13.8545 15.5648 22.3676 22.8102 23.6607 24.4972 24.8656 25.0074 25.4026 25.7040 26.1686 26.2913 26.6443 27.2772 27.8854 28.2233 28.4384 28.6162 29.1685 30.0019 30.6229 30.9143 30.9431 31.1843 31.4992 31.8940 32.5343 32.6485 33.0090 33.0896 33.3181 33.7272 33.9017 34.2467 34.3823 35.0419 35.4189 35.6145 35.9135 36.7169 37.2437 37.7271 38.0325 38.2118 38.9769 39.5641 41.2326 43.1352 45.3496 46.7123 47.0329 47.5457 48.0830 48.1548 48.3550 48.4592 48.5184 48.7243 48.8392 48.8518 49.0134 49.0730 49.3378 49.4590 49.5845 49.6090 49.7310 50.2501 50.7317 51.3054 51.6042 51.9379 52.8199 53.2477 54.2229 54.8127 55.6221 56.1316 57.4688 63.7788 66.5133 66.8549 67.8745 68.4528 68.9853 69.5033 70.0502 70.4807 72.0477 73.6305 74.0396 74.2462 74.9140 75.1774 76.1288 84.5288 87.2942 89.3712 89.4343 271.0164 688.1918 690.8513 692.7865 694.9646 696.0492 697.2463 890.5118 891.1297 898.6669 -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 0.650643 -0.427136 -0.439298 -0.421874 -0.805628 0.469888 0.468060 0.445240 0.456406 -0.914079 0.456025 -0.921146 0.453242 0.460245 0.456663 -0.941181 0.443797 -0.905217 0.483579 -0.921153 0.452925 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 4.3494 9.4271 9.4393 9.4219 8.8056 0.5301 0.5319 0.5548 0.5436 8.9141 0.5440 8.9211 0.5468 0.5398 0.5433 8.9412 0.5562 8.9052 0.5164 8.9212 0.5471 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 0.6506 -0.4271 -0.4393 -0.4219 -0.8056 0.4699 0.4681 0.4452 0.4564 -0.9141 0.4560 -0.9211 0.4532 0.4602 0.4567 -0.9412 0.4438 -0.9052 0.4836 -0.9212 0.4529 3.7407 0.9616 0.9587 0.9672 1.8243 0.7951 0.7667 0.8273 0.8014 1.6229 0.7767 1.6140 0.8251 0.8118 0.7773 1.5981 0.8297 1.6807 0.7890 1.6181 0.8155 3.7407 0.9616 0.9587 0.9672 1.8243 0.7951 0.7667 0.8273 0.8014 1.6229 0.7767 1.6140 0.8251 0.8118 0.7773 1.5981 0.8297 1.6807 0.7890 1.6181 0.8155 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9301 0.8501 0.9340 0.9621 0.6468 0.1596 0.1424 0.7641 0.1406 0.6888 0.7343 0.7775 0.6761 0.6529 0.7743 0.1707 0.1337 0.6910 0.1393 0.6187 0.1148 0.7010 0 1 0 2 0 3 0 4 4 5 4 18 5 11 6 17 7 9 7 15 8 19 9 10 9 13 11 12 11 14 12 15 13 17 15 16 16 19 17 18 17 20 19 20 -0.008287421 -781.210964966996 21.79366 -20.43155 1.36211 -0.72656 -0.22207 -0.94864 -2.52532 1.93374 -0.59158 1.76217 4.47908 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:-1.9841,-.0326,.0792;-3.0512,.6351,-.5608;-1.5255,.8277,1.1192;-2.4789,-1.2082,.6625;-.9271,-.3713,-.8357;-.4175,.4271,-1.0898;.7985,-2.8241,.1549;2.9379,.6352,-.1836;.2447,.3515,2.084;3.2327,-.8921,-1.1845;2.8723,-.5975,-2.0265;.507,1.9457,-1.316;1.2707,1.7814,-.7147;2.4864,-1.3588,-.7556;-.0561,2.5516,-.8245;2.5955,1.3912,.3322;2.1152,.9688,1.0704;1.0587,-1.8976,.156;.2994,-1.3995,-.2357;1.1097,-.0317,2.275;1.134,-.8144,1.6965; 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 658.0268141740 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 2.137e-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 0.016 sec Total time needed 0.034 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:-1.9841,-.0326,.0792;-3.0512,.6351,-.5608;-1.5255,.8277,1.1192;-2.4789,-1.2082,.6625;-.9271,-.3713,-.8357;-.4175,.4271,-1.0898;.7985,-2.8241,.1549;2.9379,.6352,-.1836;.2447,.3515,2.084;3.2327,-.8921,-1.1845;2.8723,-.5975,-2.0265;.507,1.9457,-1.316;1.2707,1.7814,-.7147;2.4864,-1.3588,-.7556;-.0561,2.5516,-.8245;2.5955,1.3912,.3322;2.1152,.9688,1.0704;1.0587,-1.8976,.156;.2994,-1.3995,-.2357;1.1097,-.0317,2.275;1.134,-.8144,1.6965; 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 1488 GEPOL Volume 1038.8170 GEPOL Surface-area 760.3576 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -781.27835180 658.02681417 -1439.30516598 -2409.87481639 970.56965042 -0.12305902 -1557.81943453 776.54108272 2.00610047 45.999925497833 45.999925497833 91.999850995667 -49.195255854517 -4.184563504835 -53.379819359351 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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