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:-.7768,-1.4376,-.1753;-2.1571,-1.7083,-.0808;-.2968,-1.1678,1.1271;-.1362,-2.5976,-.6531;-.5032,-.2921,-1.0177;-.5487,-.516,-1.9535;4.0508,.5733,-2.4529;-2.7063,.9897,1.8975;2.9013,-.9778,.4638;-1.0944,1.3187,2.6441;-.787,2.0099,2.0159;2.9602,-1.9761,-1.0215;3.0166,-1.2264,-1.6502;-.6869,.5105,2.314;2.0404,-2.2602,-1.0604;-3.5129,.8023,1.3707;-3.3531,-.0792,1.0143;3.1362,.3075,-2.5908;2.6325,.8309,-1.9361;2.7846,-.3457,1.2052;1.9523,-.6174,1.6076;-2.333,2.0179,-.8614;-1.7423,1.2729,-1.0541;-2.8633,1.6797,-.1131;-.3228,3.1388,.7412;-1.0558,2.8759,.1492;.4445,2.6736,.3638;1.616,1.4672,-.5386;2.0865,.9474,.1478;.8564,.892,-.7586; 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 1059.0981611896 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 2.062e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.018 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" 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:-.7768,-1.4376,-.1753;-2.1571,-1.7083,-.0808;-.2968,-1.1678,1.1271;-.1362,-2.5976,-.6531;-.5032,-.2921,-1.0177;-.5487,-.516,-1.9535;4.0508,.5733,-2.4529;-2.7063,.9897,1.8975;2.9013,-.9778,.4638;-1.0944,1.3187,2.6441;-.787,2.0099,2.0159;2.9602,-1.9761,-1.0215;3.0166,-1.2264,-1.6502;-.6869,.5105,2.314;2.0404,-2.2602,-1.0604;-3.5129,.8023,1.3707;-3.3531,-.0792,1.0143;3.1362,.3075,-2.5908;2.6325,.8309,-1.9361;2.7846,-.3457,1.2052;1.9523,-.6174,1.6076;-2.333,2.0179,-.8614;-1.7423,1.2729,-1.0541;-2.8633,1.6797,-.1131;-.3228,3.1388,.7412;-1.0558,2.8759,.1492;.4445,2.6736,.3638;1.616,1.4672,-.5386;2.0865,.9474,.1478;.8564,.892,-.7586; 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 2131 GEPOL Volume 1379.2009 GEPOL Surface-area 996.3562 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.15117677 1059.09816119 -2069.24933796 -3526.35191660 1457.10257864 -0.12256404 -2014.06966298 1003.91848621 2.00620836 61.000176492061 61.000176492061 122.000352984121 -64.214240721205 -5.522402507360 -69.736643228565 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 -681.5113 -681.3697 -681.2907 -530.0976 -530.0656 -530.0159 -530.0099 -530.0094 -529.9725 -529.8955 -529.8190 -529.7917 -191.7498 -35.3267 -34.0696 -33.9481 -30.4008 -30.2324 -30.0104 -29.9795 -29.8463 -29.7721 -29.6739 -29.5398 -29.3357 -17.0967 -15.9697 -15.8490 -15.7902 -15.7460 -15.7194 -15.6602 -15.5776 -15.5110 -15.4203 -14.9238 -14.7969 -13.2432 -12.8598 -12.7251 -12.6025 -12.5532 -12.4367 -12.3617 -12.2893 -12.1565 -12.1375 -12.0190 -11.6864 -11.6549 -11.2766 -10.8002 -10.0485 -9.9595 -9.9347 -9.8823 -9.8369 -9.8036 -9.7904 -9.7447 -9.6350 2.7032 3.8414 4.4106 4.7963 5.0176 5.6126 6.1324 6.5319 7.1717 7.4757 8.1612 8.2122 8.3130 8.5976 8.8133 9.0809 9.2809 9.4778 9.5410 9.8226 11.0981 12.8589 13.5315 14.4823 15.2421 22.1199 22.5219 23.2228 23.5274 23.7693 24.2757 24.5771 24.6490 24.9948 25.3701 25.6118 25.9897 26.1165 26.1327 26.3547 26.7979 27.3258 27.5469 27.7852 27.8876 28.2498 28.4861 28.6013 28.8395 29.0536 29.2329 29.9729 30.3473 30.5855 30.7870 31.0920 31.2009 31.4630 31.6033 31.9512 32.3010 32.4951 32.7457 33.0107 33.1759 33.2696 33.4962 33.8929 34.1848 34.2929 34.9083 35.1552 35.6543 36.6373 37.1482 37.5744 37.8380 38.6483 39.0703 39.8696 40.1965 40.5992 41.2011 41.5067 42.7843 43.4315 45.0061 46.3035 46.8290 47.5111 47.9702 48.1060 48.1866 48.2199 48.3275 48.4242 48.5017 48.6132 48.7361 48.7496 48.8428 48.9297 48.9555 49.0444 49.1095 49.2127 49.2614 49.3017 49.4177 49.4696 49.5210 49.7417 49.8499 49.9556 50.0657 50.5307 50.7762 51.4705 51.8997 52.3423 52.8888 53.9072 54.1196 54.3176 54.3917 54.9324 55.9535 56.3512 57.2531 63.2526 66.0316 66.4715 67.5823 67.7304 68.1986 68.3736 68.8540 68.9642 69.2625 70.2068 70.2321 72.0169 73.3689 73.4771 73.6993 73.8630 74.1306 74.5572 74.7149 74.9824 75.5268 85.1601 87.6019 89.1107 89.3001 271.0353 687.6746 688.6953 692.5398 692.9374 693.5670 694.0836 695.5393 696.3032 696.3876 890.3404 891.2461 898.8257 -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 0.692366 -0.415188 -0.416639 -0.417505 -0.756409 0.476360 0.460019 0.448719 0.451624 -0.930460 0.449039 -0.922761 0.451802 0.450786 0.457223 -0.921024 0.453264 -0.907527 0.454485 -0.916984 0.452792 -0.935580 0.451684 0.444041 -0.938563 0.443501 0.446948 -0.926741 0.451148 0.469581 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 4.3076 9.4152 9.4166 9.4175 8.7564 0.5236 0.5400 0.5513 0.5484 8.9305 0.5510 8.9228 0.5482 0.5492 0.5428 8.9210 0.5467 8.9075 0.5455 8.9170 0.5472 8.9356 0.5483 0.5560 8.9386 0.5565 0.5531 8.9267 0.5489 0.5304 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 0.6924 -0.4152 -0.4166 -0.4175 -0.7564 0.4764 0.4600 0.4487 0.4516 -0.9305 0.4490 -0.9228 0.4518 0.4508 0.4572 -0.9210 0.4533 -0.9075 0.4545 -0.9170 0.4528 -0.9356 0.4517 0.4440 -0.9386 0.4435 0.4469 -0.9267 0.4511 0.4696 3.6734 0.9834 0.9881 0.9812 1.8965 0.7524 0.7727 0.8271 0.8239 1.6067 0.8291 1.6170 0.8231 0.8040 0.7945 1.6154 0.7954 1.6315 0.8179 1.6225 0.7923 1.6012 0.8115 0.8298 1.6013 0.8306 0.8226 1.6585 0.8239 0.7976 3.6734 0.9834 0.9881 0.9812 1.8965 0.7524 0.7727 0.8271 0.8239 1.6067 0.8291 1.6170 0.8231 0.8040 0.7945 1.6154 0.7954 1.6315 0.8179 1.6225 0.7923 1.6012 0.8115 0.8298 1.6013 0.8306 0.8226 1.6585 0.8239 0.7976 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9114 0.8619 0.8993 0.9021 0.7436 0.1156 0.7747 0.1524 0.6749 0.1528 0.6711 0.6660 0.7427 0.1636 0.6744 0.7448 0.1487 0.7541 0.1420 0.6791 0.1365 0.7610 0.1503 0.7179 0.6898 0.1453 0.6855 0.7044 0.1175 0.6724 0.6725 0 1 0 2 0 3 0 4 4 5 4 29 6 17 7 9 7 15 8 11 8 19 9 10 9 13 10 24 11 12 11 14 12 17 15 16 15 23 17 18 18 27 19 20 19 28 21 22 21 23 21 25 24 25 24 26 26 27 27 28 27 29 -0.013150635 -1010.057560210909 9.29756 -7.60084 1.69672 15.61658 -16.47892 -0.86234 -1.36512 -0.28092 -1.64604 2.51633 6.39601 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:-.7762,-1.4386,-.1753;-2.1566,-1.7099,-.084;-.2971,-1.1707,1.1274;-.1344,-2.5983,-.652;-.5027,-.2922,-1.0159;-.5474,-.5135,-1.952;4.0497,.5742,-2.4542;-2.7068,.9919,1.8966;2.9012,-.9753,.4648;-1.0953,1.3166,2.6413;-.7794,2.0074,2.0168;2.9614,-1.9747,-1.0205;3.0147,-1.2255,-1.6502;-.6866,.5074,2.3144;2.0428,-2.2623,-1.06;-3.513,.8052,1.3701;-3.3575,-.079,1.0204;3.1353,.3073,-2.5911;2.6311,.8307,-1.9372;2.7817,-.3453,1.2082;1.9491,-.6185,1.607;-2.3326,2.0183,-.8629;-1.7417,1.2735,-1.0548;-2.8627,1.6806,-.1143;-.3229,3.1387,.7411;-1.0566,2.8765,.1493;.4439,2.6734,.3624;1.6162,1.4679,-.5395;2.0875,.948,.1464;.8566,.892,-.7579; 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 1059.1152130851 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 2.062e-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 0.016 sec Total time needed 0.037 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:-.7762,-1.4386,-.1753;-2.1566,-1.7099,-.084;-.2971,-1.1707,1.1274;-.1344,-2.5983,-.652;-.5027,-.2922,-1.0159;-.5474,-.5135,-1.952;4.0497,.5742,-2.4542;-2.7068,.9919,1.8966;2.9012,-.9753,.4648;-1.0953,1.3166,2.6413;-.7794,2.0074,2.0168;2.9614,-1.9747,-1.0205;3.0147,-1.2255,-1.6502;-.6866,.5074,2.3144;2.0428,-2.2623,-1.06;-3.513,.8052,1.3701;-3.3575,-.079,1.0204;3.1353,.3073,-2.5911;2.6311,.8307,-1.9372;2.7817,-.3453,1.2082;1.9491,-.6185,1.607;-2.3326,2.0183,-.8629;-1.7417,1.2735,-1.0548;-2.8627,1.6806,-.1143;-.3229,3.1387,.7411;-1.0566,2.8765,.1493;.4439,2.6734,.3624;1.6162,1.4679,-.5395;2.0875,.948,.1464;.8566,.892,-.7579; 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 2131 GEPOL Volume 1379.1536 GEPOL Surface-area 996.4865 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1010.15114864 1059.11521309 -2069.26636173 -3526.39712729 1457.13076556 -0.12255218 -2014.07470035 1003.92355171 2.00620326 61.000176243247 61.000176243247 122.000352486494 -64.214772383945 -5.522451533487 -69.737223917431 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 -681.5175 -681.3662 -681.2785 -530.0956 -530.0687 -530.0156 -530.0147 -530.0113 -529.9707 -529.8999 -529.8168 -529.7851 -191.7456 -35.3259 -34.0693 -33.9427 -30.4021 -30.2338 -30.0129 -29.9813 -29.8469 -29.7739 -29.6759 -29.5421 -29.3354 -17.0995 -15.9707 -15.8500 -15.7883 -15.7471 -15.7219 -15.6639 -15.5785 -15.5100 -15.4185 -14.9215 -14.7967 -13.2406 -12.8610 -12.7254 -12.6014 -12.5534 -12.4409 -12.3616 -12.2882 -12.1552 -12.1365 -12.0183 -11.6862 -11.6514 -11.2733 -10.8006 -10.0488 -9.9593 -9.9354 -9.8846 -9.8376 -9.8061 -9.7880 -9.7464 -9.6311 2.7040 3.8425 4.4120 4.7984 5.0155 5.6123 6.1330 6.5326 7.1741 7.4788 8.1627 8.2173 8.3114 8.6012 8.8153 9.0814 9.2843 9.4766 9.5357 9.8132 11.0917 12.8690 13.5358 14.4734 15.2449 22.1197 22.5190 23.2247 23.5294 23.7709 24.2781 24.5739 24.6529 24.9923 25.3667 25.6153 25.9918 26.1185 26.1339 26.3564 26.7989 27.3281 27.5460 27.7812 27.8887 28.2493 28.4895 28.6084 28.8386 29.0584 29.2400 29.9763 30.3484 30.5890 30.7901 31.0835 31.1983 31.4637 31.6065 31.9520 32.3020 32.4930 32.7495 33.0057 33.1760 33.2706 33.4947 33.8891 34.1882 34.2922 34.9093 35.1583 35.6551 36.6430 37.1525 37.5767 37.8369 38.6581 39.0722 39.8799 40.1988 40.5877 41.2170 41.4582 42.7603 43.4199 45.0071 46.3269 46.8201 47.5064 47.9713 48.1069 48.1864 48.2184 48.3294 48.4201 48.4967 48.6119 48.7324 48.7461 48.8416 48.9281 48.9574 49.0447 49.1103 49.2123 49.2705 49.3028 49.4150 49.4645 49.5197 49.7419 49.8496 49.9575 50.0694 50.5273 50.7726 51.4718 51.8964 52.3516 52.8870 53.8990 54.1201 54.3180 54.3884 54.9286 55.9519 56.3479 57.2575 63.2708 66.0282 66.4714 67.5768 67.7316 68.2066 68.3737 68.8545 68.9750 69.2768 70.2099 70.2407 72.0260 73.3810 73.4793 73.7102 73.8684 74.1469 74.5546 74.7137 74.9793 75.5188 85.1720 87.5983 89.1372 89.2856 271.0492 687.6744 688.6924 692.5370 692.9385 693.5693 694.0768 695.5315 696.3017 696.3820 890.3452 891.2486 898.8253 -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 0.691975 -0.415300 -0.416484 -0.417551 -0.756318 0.476395 0.460032 0.448841 0.451624 -0.930361 0.449090 -0.922784 0.451862 0.450831 0.457150 -0.921026 0.453274 -0.907514 0.454512 -0.917069 0.452754 -0.935599 0.451661 0.444116 -0.938529 0.443402 0.446959 -0.926660 0.451124 0.469592 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 4.3080 9.4153 9.4165 9.4176 8.7563 0.5236 0.5400 0.5512 0.5484 8.9304 0.5509 8.9228 0.5481 0.5492 0.5428 8.9210 0.5467 8.9075 0.5455 8.9171 0.5472 8.9356 0.5483 0.5559 8.9385 0.5566 0.5530 8.9267 0.5489 0.5304 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 0.6920 -0.4153 -0.4165 -0.4176 -0.7563 0.4764 0.4600 0.4488 0.4516 -0.9304 0.4491 -0.9228 0.4519 0.4508 0.4572 -0.9210 0.4533 -0.9075 0.4545 -0.9171 0.4528 -0.9356 0.4517 0.4441 -0.9385 0.4434 0.4470 -0.9267 0.4511 0.4696 3.6740 0.9831 0.9884 0.9811 1.8966 0.7523 0.7727 0.8271 0.8239 1.6069 0.8290 1.6170 0.8231 0.8039 0.7945 1.6154 0.7952 1.6315 0.8179 1.6224 0.7924 1.6011 0.8115 0.8297 1.6014 0.8307 0.8225 1.6587 0.8239 0.7975 3.6740 0.9831 0.9884 0.9811 1.8966 0.7523 0.7727 0.8271 0.8239 1.6069 0.8290 1.6170 0.8231 0.8039 0.7945 1.6154 0.7952 1.6315 0.8179 1.6224 0.7924 1.6011 0.8115 0.8297 1.6014 0.8307 0.8225 1.6587 0.8239 0.7975 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9117 0.8620 0.8993 0.9023 0.7436 0.1157 0.7747 0.1526 0.6747 0.1527 0.6711 0.6660 0.7427 0.1636 0.6743 0.7450 0.1487 0.7545 0.1419 0.6791 0.1365 0.7610 0.1502 0.7180 0.6898 0.1453 0.6857 0.7043 0.1176 0.6726 0.6724 0 1 0 2 0 3 0 4 4 5 4 29 6 17 7 9 7 15 8 11 8 19 9 10 9 13 10 24 11 12 11 14 12 17 15 16 15 23 17 18 18 27 19 20 19 28 21 22 21 23 21 25 24 25 24 26 26 27 27 28 27 29 -0.013149601 -1010.057573988165 9.29508 -7.59464 1.70044 15.62757 -16.48911 -0.86154 -1.35911 -0.28161 -1.64071 2.51509 6.39285 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:-.7762,-1.4386,-.1753;-2.1566,-1.7099,-.084;-.2971,-1.1707,1.1274;-.1344,-2.5983,-.652;-.5027,-.2922,-1.0159;-.5474,-.5135,-1.952;4.0497,.5742,-2.4542;-2.7068,.9919,1.8966;2.9012,-.9753,.4648;-1.0953,1.3166,2.6413;-.7794,2.0074,2.0168;2.9614,-1.9747,-1.0205;3.0147,-1.2255,-1.6502;-.6866,.5074,2.3144;2.0428,-2.2623,-1.06;-3.513,.8052,1.3701;-3.3575,-.079,1.0204;3.1353,.3073,-2.5911;2.6311,.8307,-1.9372;2.7817,-.3453,1.2082;1.9491,-.6185,1.607;-2.3326,2.0183,-.8629;-1.7417,1.2735,-1.0548;-2.8627,1.6806,-.1143;-.3229,3.1387,.7411;-1.0566,2.8765,.1493;.4439,2.6734,.3624;1.6162,1.4679,-.5395;2.0875,.948,.1464;.8566,.892,-.7579; 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 1059.1152130851 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 2.062e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.024 sec Total time needed 0.040 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:-.7762,-1.4386,-.1753;-2.1566,-1.7099,-.084;-.2971,-1.1707,1.1274;-.1344,-2.5983,-.652;-.5027,-.2922,-1.0159;-.5474,-.5135,-1.952;4.0497,.5742,-2.4542;-2.7068,.9919,1.8966;2.9012,-.9753,.4648;-1.0953,1.3166,2.6413;-.7794,2.0074,2.0168;2.9614,-1.9747,-1.0205;3.0147,-1.2255,-1.6502;-.6866,.5074,2.3144;2.0428,-2.2623,-1.06;-3.513,.8052,1.3701;-3.3575,-.079,1.0204;3.1353,.3073,-2.5911;2.6311,.8307,-1.9372;2.7817,-.3453,1.2082;1.9491,-.6185,1.607;-2.3326,2.0183,-.8629;-1.7417,1.2735,-1.0548;-2.8627,1.6806,-.1143;-.3229,3.1387,.7411;-1.0566,2.8765,.1493;.4439,2.6734,.3624;1.6162,1.4679,-.5395;2.0875,.948,.1464;.8566,.892,-.7579; 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 2131 GEPOL Volume 1379.1536 GEPOL Surface-area 996.4865 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.15109144 1059.11521309 -2069.26630453 -3526.39607597 1457.12977144 -0.12256268 -2014.07340042 1003.92230898 2.00620445 61.000176226054 61.000176226054 122.000352452107 -64.214917978165 -5.522457171054 -69.737375149219 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 -681.5096 -681.3667 -681.2904 -530.0928 -530.0697 -530.0114 -530.0095 -530.0061 -529.9561 -529.8965 -529.8168 -529.7939 -191.7461 -35.3261 -34.0679 -33.9456 -30.4015 -30.2325 -30.0116 -29.9798 -29.8459 -29.7728 -29.6744 -29.5408 -29.3355 -17.0985 -15.9700 -15.8494 -15.7877 -15.7464 -15.7206 -15.6618 -15.5782 -15.5103 -15.4193 -14.9227 -14.7960 -13.2404 -12.8606 -12.7254 -12.6022 -12.5519 -12.4400 -12.3612 -12.2869 -12.1539 -12.1374 -12.0180 -11.6864 -11.6508 -11.2743 -10.7991 -10.0482 -9.9582 -9.9350 -9.8817 -9.8362 -9.8058 -9.7872 -9.7452 -9.6323 2.7044 3.8429 4.4128 4.7986 5.0164 5.6127 6.1337 6.5330 7.1741 7.4792 8.1628 8.2179 8.3117 8.6018 8.8155 9.0814 9.2845 9.4768 9.5357 9.8137 11.0925 12.8696 13.5354 14.4731 15.2451 22.1199 22.5190 23.2250 23.5297 23.7714 24.2786 24.5741 24.6530 24.9928 25.3667 25.6161 25.9926 26.1191 26.1346 26.3567 26.7991 27.3287 27.5461 27.7818 27.8894 28.2500 28.4902 28.6092 28.8392 29.0588 29.2407 29.9773 30.3488 30.5901 30.7907 31.0839 31.1988 31.4646 31.6068 31.9523 32.3026 32.4930 32.7498 33.0058 33.1759 33.2714 33.4948 33.8890 34.1882 34.2925 34.9101 35.1582 35.6549 36.6428 37.1528 37.5760 37.8369 38.6584 39.0733 39.8796 40.1996 40.5884 41.2181 41.4587 42.7602 43.4203 45.0070 46.3273 46.8197 47.5068 47.9720 48.1075 48.1871 48.2205 48.3282 48.4210 48.4974 48.6125 48.7331 48.7469 48.8425 48.9293 48.9581 49.0448 49.1095 49.2132 49.2704 49.3031 49.4143 49.4664 49.5200 49.7429 49.8507 49.9586 50.0699 50.5280 50.7731 51.4724 51.8974 52.3518 52.8878 53.8995 54.1207 54.3183 54.3883 54.9285 55.9528 56.3479 57.2585 63.2717 66.0285 66.4720 67.5778 67.7324 68.2076 68.3744 68.8545 68.9752 69.2774 70.2101 70.2406 72.0262 73.3818 73.4798 73.7114 73.8692 74.1477 74.5550 74.7130 74.9801 75.5188 85.1734 87.5978 89.1369 89.2853 271.0488 687.6761 688.6960 692.5406 692.9419 693.5712 694.0786 695.5359 696.3038 696.3816 890.3477 891.2432 898.8243 -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 0.691789 -0.415342 -0.416415 -0.417555 -0.756181 0.476390 0.460026 0.448896 0.451597 -0.930367 0.449099 -0.922773 0.451847 0.450855 0.457144 -0.920914 0.453189 -0.907514 0.454538 -0.917051 0.452747 -0.935594 0.451635 0.444129 -0.938579 0.443402 0.446975 -0.926653 0.451093 0.469590 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 4.3082 9.4153 9.4164 9.4176 8.7562 0.5236 0.5400 0.5511 0.5484 8.9304 0.5509 8.9228 0.5482 0.5491 0.5429 8.9209 0.5468 8.9075 0.5455 8.9171 0.5473 8.9356 0.5484 0.5559 8.9386 0.5566 0.5530 8.9267 0.5489 0.5304 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 0.6918 -0.4153 -0.4164 -0.4176 -0.7562 0.4764 0.4600 0.4489 0.4516 -0.9304 0.4491 -0.9228 0.4518 0.4509 0.4571 -0.9209 0.4532 -0.9075 0.4545 -0.9171 0.4527 -0.9356 0.4516 0.4441 -0.9386 0.4434 0.4470 -0.9267 0.4511 0.4696 3.6742 0.9830 0.9884 0.9811 1.8967 0.7523 0.7727 0.8270 0.8239 1.6069 0.8290 1.6170 0.8231 0.8039 0.7946 1.6155 0.7952 1.6315 0.8179 1.6224 0.7924 1.6012 0.8115 0.8297 1.6013 0.8307 0.8225 1.6587 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