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 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.776,-1.4079,.8552;-1.0359,-.2658,1.6392;-.5833,-2.5109,1.7036;-1.94,-1.6839,.0759;.3711,-1.1581,.0228;.6537,-1.9874,-.4169;-2.722,1.6403,-.2532;.7795,2.6721,.9863;3.0689,.9634,-.8176;2.704,.2981,.7609;2.2671,1.0709,1.1755;.4315,.7944,-2.0124;1.3897,.9877,-2.0592;1.9566,-.2866,.5438;.3636,.1131,-1.3169;1.2464,2.393,1.8098;.597,1.8509,2.2698;-2.5772,2.1968,.539;-2.1892,1.5824,1.1716;3.1489,1.3509,-1.7196;3.0986,2.3008,-1.5719;-.111,3.0585,-.4303;-1.0048,2.8637,-.0827;.0803,2.2956,-1.0115;-2.71,.5088,-1.6708;-1.8465,.7335,-2.0391;-2.5406,-.2973,-1.1631;.9538,-3.657,-1.0137;.0887,-3.845,-1.3924;.9401,-4.1208,-.1685; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1056.1856179596 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 2.008e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.023 sec Total time needed 0.036 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" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.776,-1.4079,.8552;-1.0359,-.2658,1.6392;-.5833,-2.5109,1.7036;-1.94,-1.6839,.0759;.3711,-1.1581,.0228;.6537,-1.9874,-.4169;-2.722,1.6403,-.2532;.7795,2.6721,.9863;3.0689,.9634,-.8176;2.704,.2981,.7609;2.2671,1.0709,1.1755;.4315,.7944,-2.0124;1.3897,.9877,-2.0592;1.9566,-.2866,.5438;.3636,.1131,-1.3169;1.2464,2.393,1.8098;.597,1.8509,2.2698;-2.5772,2.1968,.539;-2.1892,1.5824,1.1716;3.1489,1.3509,-1.7196;3.0986,2.3008,-1.5719;-.111,3.0585,-.4303;-1.0048,2.8637,-.0827;.0803,2.2956,-1.0115;-2.71,.5088,-1.6708;-1.8465,.7335,-2.0391;-2.5406,-.2973,-1.1631;.9538,-3.657,-1.0137;.0887,-3.845,-1.3924;.9401,-4.1208,-.1685; 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 2145 GEPOL Volume 1386.5348 GEPOL Surface-area 1025.1783 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1010.14482207 1056.18561796 -2066.33044002 -3521.77701062 1455.44657059 -0.12952125 -2014.08845234 1003.94363027 2.00617683 61.000007989027 61.000007989027 122.000015978053 -64.221064278813 -5.522476606278 -69.743540885091 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.3091 -681.2868 -681.1031 -530.5131 -530.2734 -529.9923 -529.9158 -529.9013 -529.7780 -529.7241 -529.7127 -529.6469 -191.5456 -35.1579 -33.9090 -33.7959 -30.4879 -30.3488 -30.1819 -29.9873 -29.8558 -29.7282 -29.5474 -29.3190 -29.2011 -16.8761 -16.0707 -16.0332 -15.7436 -15.7050 -15.7037 -15.6403 -15.5112 -15.4947 -15.3518 -14.7784 -14.6138 -13.2942 -12.6986 -12.6634 -12.6130 -12.5541 -12.4216 -12.3689 -12.1642 -12.1181 -12.0415 -11.9993 -11.6053 -11.5143 -11.1370 -10.7288 -10.1270 -10.0907 -9.8816 -9.8471 -9.7919 -9.7485 -9.6452 -9.6390 -9.5554 2.7776 3.7273 4.2544 4.2949 5.4865 5.9732 6.0928 6.3182 6.9628 7.2474 7.6193 7.8866 8.4526 8.7519 8.7892 9.0868 9.3666 9.5028 9.7569 9.9002 11.1672 13.1906 13.3979 14.1408 15.2717 22.2292 23.1163 23.2595 23.4123 23.4686 23.8494 24.0664 24.6101 24.6571 25.7343 25.9241 26.1041 26.2094 26.2972 26.5025 26.7070 26.8694 27.1431 27.4638 27.6587 27.8282 28.6250 28.7450 28.7982 29.3349 29.4564 29.9856 30.3940 30.8554 31.0166 31.0746 31.2085 31.4705 31.6423 31.9167 32.1437 32.4777 32.7152 32.9033 33.0747 33.1485 33.2817 34.2147 34.5544 35.0044 35.2114 35.4701 35.6913 35.9530 36.8546 37.1294 37.5919 37.8136 38.4026 39.0850 39.6801 40.4295 41.3110 41.7354 42.4654 42.9966 45.2029 46.5779 46.8228 47.5948 47.7033 48.0080 48.0670 48.2107 48.3316 48.4254 48.4674 48.5371 48.5775 48.6794 48.8173 48.8472 48.9126 48.9744 49.0623 49.1298 49.1701 49.2626 49.3922 49.5007 49.5928 49.6391 49.6831 49.7377 50.0543 50.2427 51.1707 51.4357 51.6658 52.5228 53.4714 53.8731 54.0851 54.5805 54.6997 55.0817 55.9614 56.9975 57.2441 63.8515 65.0433 66.3326 66.8475 67.4653 68.1662 68.3882 68.8063 69.5558 69.8595 70.6381 70.7847 72.1655 72.6838 73.3261 74.1508 74.3509 74.7574 74.9796 75.1484 75.5408 76.2542 85.5420 87.3113 89.1882 89.3908 271.1983 688.3638 688.7828 690.0481 691.5587 694.1946 694.8895 695.6681 696.7022 696.9607 890.3456 891.2490 898.7791 -1.0000000 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.669497 -0.416614 -0.417190 -0.431797 -0.787460 0.477560 0.452369 0.454367 0.453330 -0.949469 0.447070 -0.948187 0.448694 0.455821 0.460094 -0.921395 0.450210 -0.919096 0.451755 -0.918984 0.453971 -0.949034 0.446389 0.442987 -0.902962 0.457675 0.465957 -0.868241 0.472197 0.470486 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.3305 9.4166 9.4172 9.4318 8.7875 0.5224 0.5476 0.5456 0.5467 8.9495 0.5529 8.9482 0.5513 0.5442 0.5399 8.9214 0.5498 8.9191 0.5482 8.9190 0.5460 8.9490 0.5536 0.5570 8.9030 0.5423 0.5340 8.8682 0.5278 0.5295 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6695 -0.4166 -0.4172 -0.4318 -0.7875 0.4776 0.4524 0.4544 0.4533 -0.9495 0.4471 -0.9482 0.4487 0.4558 0.4601 -0.9214 0.4502 -0.9191 0.4518 -0.9190 0.4540 -0.9490 0.4464 0.4430 -0.9030 0.4577 0.4660 -0.8682 0.4722 0.4705 3.7062 0.9829 0.9760 0.9706 1.8696 0.7839 0.8209 0.8244 0.8240 1.5915 0.8283 1.6002 0.8255 0.8128 0.8092 1.6142 0.7869 1.6201 0.7983 1.6159 0.7788 1.5890 0.8282 0.8327 1.6434 0.7924 0.7969 1.6847 0.7618 0.7656 3.7062 0.9829 0.9760 0.9706 1.8696 0.7839 0.8209 0.8244 0.8240 1.5915 0.8283 1.6002 0.8255 0.8128 0.8092 1.6142 0.7869 1.6201 0.7983 1.6159 0.7788 1.5890 0.8282 0.8327 1.6434 0.7924 0.7969 1.6847 0.7618 0.7656 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8940 0.9388 0.8502 0.9290 0.6509 0.1099 0.1186 0.1280 0.6804 0.1414 0.6513 0.1725 0.1628 0.6595 0.6775 0.6973 0.1515 0.6784 0.6818 0.1459 0.1455 0.7743 0.7533 0.1464 0.7788 0.6820 0.6832 0.7478 0.7119 0.7618 0.7607 0 1 0 2 0 3 0 4 4 5 4 13 4 14 5 27 6 17 6 24 7 15 7 21 8 9 8 19 9 10 9 13 10 15 11 12 11 14 11 23 12 19 15 16 17 18 17 22 19 20 21 22 21 23 24 25 24 26 27 28 27 29 -0.012824757 -1010.054356401564 9.46663 -9.57882 -0.11219 13.22652 -15.07014 -1.84362 -10.10483 9.60454 -0.50028 1.91358 4.86393 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 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.7759,-1.4078,.8548;-1.0369,-.266,1.6392;-.5814,-2.511,1.7026;-1.9393,-1.6843,.0754;.371,-1.1563,.0222;.6564,-1.9841,-.4169;-2.724,1.6427,-.2508;.7826,2.6678,.985;3.0677,.9638,-.8124;2.7032,.2962,.7653;2.2664,1.0749,1.1709;.4325,.7967,-2.0113;1.3914,.9861,-2.0599;1.9544,-.2864,.5463;.3641,.1137,-1.3177;1.2442,2.3916,1.8126;.5918,1.8519,2.2701;-2.5751,2.2006,.5396;-2.1843,1.5872,1.1714;3.1467,1.3465,-1.7164;3.0973,2.2969,-1.573;-.1072,3.0562,-.4311;-1.0036,2.8658,-.088;.082,2.2933,-1.0133;-2.7175,.5089,-1.6671;-1.8577,.7354,-2.0409;-2.5418,-.2967,-1.1613;.9565,-3.6554,-1.014;.0941,-3.8508,-1.3956;.9453,-4.1229,-.1718; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1056.2411177365 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 2.008e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.020 sec Total time needed 0.033 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" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.7759,-1.4078,.8548;-1.0369,-.266,1.6392;-.5814,-2.511,1.7026;-1.9393,-1.6843,.0754;.371,-1.1563,.0222;.6564,-1.9841,-.4169;-2.724,1.6427,-.2508;.7826,2.6678,.985;3.0677,.9638,-.8124;2.7032,.2962,.7653;2.2664,1.0749,1.1709;.4325,.7967,-2.0113;1.3914,.9861,-2.0599;1.9544,-.2864,.5463;.3641,.1137,-1.3177;1.2442,2.3916,1.8126;.5918,1.8519,2.2701;-2.5751,2.2006,.5396;-2.1843,1.5872,1.1714;3.1467,1.3465,-1.7164;3.0973,2.2969,-1.573;-.1072,3.0562,-.4311;-1.0036,2.8658,-.088;.082,2.2933,-1.0133;-2.7175,.5089,-1.6671;-1.8577,.7354,-2.0409;-2.5418,-.2967,-1.1613;.9565,-3.6554,-1.014;.0941,-3.8508,-1.3956;.9453,-4.1229,-.1718; 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 2156 GEPOL Volume 1386.5962 GEPOL Surface-area 1025.2859 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14480037 1056.24111774 -2066.38591811 -3521.90427095 1455.51835284 -0.12965860 -2014.09399998 1003.94919960 2.00617123 61.000011489715 61.000011489715 122.000022979431 -64.221826680864 -5.522558545689 -69.744385226553 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.3084 -681.2904 -681.1046 -530.5094 -530.2723 -529.9907 -529.9205 -529.9002 -529.7699 -529.7175 -529.7142 -529.6484 -191.5472 -35.1582 -33.9094 -33.7976 -30.4887 -30.3536 -30.1856 -29.9898 -29.8585 -29.7266 -29.5488 -29.3156 -29.2006 -16.8794 -16.0705 -16.0355 -15.7407 -15.7049 -15.7017 -15.6437 -15.5070 -15.4955 -15.3535 -14.7792 -14.6151 -13.2951 -12.7027 -12.6634 -12.6131 -12.5582 -12.4186 -12.3718 -12.1629 -12.1189 -12.0415 -12.0017 -11.6070 -11.5159 -11.1387 -10.7271 -10.1268 -10.0930 -9.8840 -9.8475 -9.7860 -9.7472 -9.6456 -9.6337 -9.5563 2.7785 3.7303 4.2522 4.2951 5.4904 5.9779 6.0984 6.3244 6.9624 7.2450 7.6160 7.8875 8.4486 8.7509 8.7858 9.0860 9.3725 9.5128 9.7644 9.9032 11.1697 13.1850 13.3964 14.1391 15.2679 22.2292 23.1140 23.2571 23.4090 23.4693 23.8464 24.0572 24.6073 24.6592 25.7325 25.9213 26.0986 26.2077 26.2906 26.5077 26.7071 26.8707 27.1437 27.4698 27.6593 27.8451 28.6262 28.7489 28.7950 29.3394 29.4520 29.9870 30.3934 30.8596 31.0221 31.0767 31.2093 31.4730 31.6557 31.9213 32.1479 32.4895 32.7263 32.9079 33.0727 33.1431 33.2911 34.2115 34.5481 35.0076 35.2158 35.4757 35.6835 35.9516 36.8506 37.1318 37.5928 37.8091 38.4004 39.0990 39.6366 40.4261 41.3076 41.7294 42.4609 42.9837 45.2048 46.5690 46.8175 47.5979 47.7073 48.0050 48.0677 48.2103 48.3291 48.4252 48.4647 48.5401 48.5741 48.6745 48.8097 48.8462 48.9132 48.9753 49.0610 49.1351 49.1743 49.2639 49.3831 49.4965 49.5873 49.6332 49.6840 49.7308 50.0551 50.2356 51.1851 51.4325 51.6556 52.5169 53.4764 53.8740 54.0848 54.5838 54.6939 55.0659 55.9609 56.9863 57.2395 63.8389 65.0506 66.3393 66.8530 67.4652 68.1659 68.3933 68.8250 69.5647 69.8383 70.6694 70.8283 72.1662 72.6987 73.3436 74.1472 74.3459 74.7776 75.0150 75.1631 75.5011 76.2518 85.5378 87.3170 89.1773 89.3900 271.1943 688.3579 688.7808 690.0545 691.5477 694.1954 694.9055 695.6784 696.7091 696.9687 890.3447 891.2420 898.7784 -1.0000000 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.669904 -0.416683 -0.417254 -0.431624 -0.787633 0.477714 0.452409 0.454457 0.453256 -0.949592 0.447028 -0.948261 0.448784 0.455779 0.460001 -0.921475 0.450167 -0.919071 0.451695 -0.918889 0.454040 -0.949383 0.446273 0.443149 -0.902641 0.457575 0.466049 -0.868321 0.472158 0.470388 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.3301 9.4167 9.4173 9.4316 8.7876 0.5223 0.5476 0.5455 0.5467 8.9496 0.5530 8.9483 0.5512 0.5442 0.5400 8.9215 0.5498 8.9191 0.5483 8.9189 0.5460 8.9494 0.5537 0.5569 8.9026 0.5424 0.5340 8.8683 0.5278 0.5296 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6699 -0.4167 -0.4173 -0.4316 -0.7876 0.4777 0.4524 0.4545 0.4533 -0.9496 0.4470 -0.9483 0.4488 0.4558 0.4600 -0.9215 0.4502 -0.9191 0.4517 -0.9189 0.4540 -0.9494 0.4463 0.4431 -0.9026 0.4576 0.4660 -0.8683 0.4722 0.4704 3.7056 0.9828 0.9759 0.9709 1.8695 0.7837 0.8208 0.8243 0.8241 1.5914 0.8282 1.6001 0.8254 0.8129 0.8093 1.6142 0.7870 1.6201 0.7984 1.6161 0.7787 1.5887 0.8282 0.8327 1.6436 0.7921 0.7969 1.6843 0.7618 0.7656 3.7056 0.9828 0.9759 0.9709 1.8695 0.7837 0.8208 0.8243 0.8241 1.5914 0.8282 1.6001 0.8254 0.8129 0.8093 1.6142 0.7870 1.6201 0.7984 1.6161 0.7787 1.5887 0.8282 0.8327 1.6436 0.7921 0.7969 1.6843 0.7618 0.7656 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.8939 0.9387 0.8504 0.9283 0.6512 0.1101 0.1186 0.1275 0.6805 0.1412 0.6510 0.1726 0.1631 0.6594 0.6772 0.6972 0.1517 0.6782 0.6819 0.1469 0.1457 0.7743 0.7534 0.1462 0.7787 0.6823 0.6822 0.7487 0.7118 0.7619 0.7608 0 1 0 2 0 3 0 4 4 5 4 13 4 14 5 27 6 17 6 24 7 15 7 21 8 9 8 19 9 10 9 13 10 15 11 12 11 14 11 23 12 19 15 16 17 18 17 22 19 20 21 22 21 23 24 25 24 26 27 28 27 29 -0.012825141 -1010.054373638702 9.46765 -9.57679 -0.10914 13.22872 -15.07164 -1.84292 -10.12394 9.59098 -0.53296 1.92154 4.88416 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 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.7759,-1.4078,.8548;-1.0369,-.266,1.6392;-.5814,-2.511,1.7026;-1.9393,-1.6843,.0754;.371,-1.1563,.0222;.6564,-1.9841,-.4169;-2.724,1.6427,-.2508;.7826,2.6678,.985;3.0677,.9638,-.8124;2.7032,.2962,.7653;2.2664,1.0749,1.1709;.4325,.7967,-2.0113;1.3914,.9861,-2.0599;1.9544,-.2864,.5463;.3641,.1137,-1.3177;1.2442,2.3916,1.8126;.5918,1.8519,2.2701;-2.5751,2.2006,.5396;-2.1843,1.5872,1.1714;3.1467,1.3465,-1.7164;3.0973,2.2969,-1.573;-.1072,3.0562,-.4311;-1.0036,2.8658,-.088;.082,2.2933,-1.0133;-2.7175,.5089,-1.6671;-1.8577,.7354,-2.0409;-2.5418,-.2967,-1.1613;.9565,-3.6554,-1.014;.0941,-3.8508,-1.3956;.9453,-4.1229,-.1718; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1056.2411177365 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 2.008e-02 Time for diagonalization 0.019 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.025 sec Total time needed 0.045 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" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.7759,-1.4078,.8548;-1.0369,-.266,1.6392;-.5814,-2.511,1.7026;-1.9393,-1.6843,.0754;.371,-1.1563,.0222;.6564,-1.9841,-.4169;-2.724,1.6427,-.2508;.7826,2.6678,.985;3.0677,.9638,-.8124;2.7032,.2962,.7653;2.2664,1.0749,1.1709;.4325,.7967,-2.0113;1.3914,.9861,-2.0599;1.9544,-.2864,.5463;.3641,.1137,-1.3177;1.2442,2.3916,1.8126;.5918,1.8519,2.2701;-2.5751,2.2006,.5396;-2.1843,1.5872,1.1714;3.1467,1.3465,-1.7164;3.0973,2.2969,-1.573;-.1072,3.0562,-.4311;-1.0036,2.8658,-.088;.082,2.2933,-1.0133;-2.7175,.5089,-1.6671;-1.8577,.7354,-2.0409;-2.5418,-.2967,-1.1613;.9565,-3.6554,-1.014;.0941,-3.8508,-1.3956;.9453,-4.1229,-.1718; 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 2156 GEPOL Volume 1386.5962 GEPOL Surface-area 1025.2859 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14478587 1056.24111774 -2066.38590361 -3521.90345761 1455.51755400 -0.12965931 -2014.09310502 1003.94831915 2.00617210 61.000011492623 61.000011492623 122.000022985245 -64.221800812583 -5.522557777866 -69.744358590449 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.3093 -681.2895 -681.1050 -530.5065 -530.2698 -529.9910 -529.9173 -529.8985 -529.7711 -529.7191 -529.7177 -529.6461 -191.5484 -35.1585 -33.9098 -33.7979 -30.4873 -30.3528 -30.1853 -29.9891 -29.8582 -29.7269 -29.5486 -29.3157 -29.2005 -16.8795 -16.0692 -16.0347 -15.7409 -15.7049 -15.7009 -15.6431 -15.5076 -15.4959 -15.3535 -14.7795 -14.6154 -13.2950 -12.7024 -12.6635 -12.6129 -12.5582 -12.4181 -12.3716 -12.1628 -12.1186 -12.0418 -12.0016 -11.6072 -11.5160 -11.1388 -10.7267 -10.1260 -10.0922 -9.8834 -9.8474 -9.7859 -9.7473 -9.6459 -9.6337 -9.5561 2.7786 3.7307 4.2526 4.2955 5.4906 5.9780 6.0989 6.3248 6.9625 7.2451 7.6161 7.8878 8.4486 8.7510 8.7859 9.0861 9.3722 9.5130 9.7643 9.9030 11.1697 13.1846 13.3960 14.1386 15.2675 22.2293 23.1143 23.2573 23.4094 23.4696 23.8466 24.0572 24.6074 24.6592 25.7326 25.9217 26.0988 26.2080 26.2907 26.5080 26.7072 26.8708 27.1438 27.4698 27.6594 27.8455 28.6266 28.7490 28.7952 29.3393 29.4520 29.9871 30.3934 30.8600 31.0225 31.0771 31.2097 31.4735 31.6556 31.9214 32.1481 32.4896 32.7265 32.9078 33.0727 33.1430 33.2911 34.2114 34.5481 35.0076 35.2157 35.4757 35.6835 35.9516 36.8505 37.1318 37.5927 37.8089 38.4005 39.0990 39.6371 40.4264 41.3075 41.7294 42.4608 42.9839 45.2046 46.5688 46.8174 47.5989 47.7076 48.0054 48.0675 48.2108 48.3296 48.4256 48.4649 48.5404 48.5746 48.6749 48.8095 48.8463 48.9134 48.9754 49.0610 49.1355 49.1744 49.2634 49.3829 49.4966 49.5878 49.6332 49.6841 49.7309 50.0551 50.2355 51.1853 51.4324 51.6557 52.5169 53.4763 53.8742 54.0849 54.5840 54.6942 55.0660 55.9609 56.9863 57.2394 63.8386 65.0514 66.3392 66.8532 67.4651 68.1661 68.3936 68.8256 69.5643 69.8380 70.6692 70.8283 72.1659 72.6996 73.3440 74.1473 74.3458 74.7782 75.0151 75.1627 75.5013 76.2516 85.5378 87.3166 89.1767 89.3896 271.1933 688.3598 688.7817 690.0555 691.5488 694.1960 694.9061 695.6768 696.7097 696.9692 890.3449 891.2414 898.7782 -1.0000000 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.669857 -0.416685 -0.417250 -0.431604 -0.787567 0.477701 0.452403 0.454438 0.453247 -0.949681 0.447036 -0.948290 0.448794 0.455813 0.460009 -0.921443 0.450167 -0.919069 0.451692 -0.918851 0.454032 -0.949397 0.446270 0.443155 -0.902590 0.457562 0.466032 -0.868285 0.472122 0.470380 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.3301 9.4167 9.4172 9.4316 8.7876 0.5223 0.5476 0.5456 0.5468 8.9497 0.5530 8.9483 0.5512 0.5442 0.5400 8.9214 0.5498 8.9191 0.5483 8.9189 0.5460 8.9494 0.5537 0.5568 8.9026 0.5424 0.5340 8.8683 0.5279 0.5296 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6699 -0.4167 -0.4172 -0.4316 -0.7876 0.4777 0.4524 0.4544 0.4532 -0.9497 0.4470 -0.9483 0.4488 0.4558 0.4600 -0.9214 0.4502 -0.9191 0.4517 -0.9189 0.4540 -0.9494 0.4463 0.4432 -0.9026 0.4576 0.4660 -0.8683 0.4721 0.4704 3.7057 0.9828 0.9759 0.9709 1.8696 0.7837 0.8208 0.8243 0.8241 1.5913 0.8282 1.6001 0.8254 0.8129 0.8093 1.6142 0.7870 1.6201 0.7984 1.6162 0.7787 1.5887 0.8282 0.8327 1.6437 0.7921 0.7969 1.6844 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