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:-.3494,-1.657,.8118;.9689,-1.4876,1.3315;-.3637,-2.8797,.1134;-1.2451,-1.7501,1.8937;-.7496,-.5465,-.0055;-.086,-.3131,-.6623;1.2509,.5449,2.1519;2.0629,-1.1019,-1.7771;-2.0219,1.5443,2.4;.3727,2.945,.3396;.6505,2.4112,1.1112;1.6909,1.8905,-1.7926;1.2347,2.259,-1.0028;-.5392,2.6516,.1572;2.086,1.048,-1.4979;2.6743,-.6673,-1.1476;2.2777,-.8376,-.2862;1.042,1.3958,2.5526;.1127,1.2913,2.8401;-1.6573,1.036,3.1319;-1.7048,.122,2.8268;-2.1868,1.8647,-.177;-2.3697,1.984,-1.114;-1.8091,.97,-.1099;-.2808,.7941,-3.2542;-1.0439,.8115,-2.6704;.428,1.2551,-2.7393;.7822,-1.7304,-2.9059;.3436,-.866,-3.0644;.2185,-2.1736,-2.2628; 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 1060.6521197631 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 2.041e-02 Time for diagonalization 0.030 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 0.054 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:-.3494,-1.657,.8118;.9689,-1.4876,1.3315;-.3637,-2.8797,.1134;-1.2451,-1.7501,1.8937;-.7496,-.5465,-.0055;-.086,-.3131,-.6623;1.2509,.5449,2.1519;2.0629,-1.1019,-1.7771;-2.0219,1.5443,2.4;.3727,2.945,.3396;.6505,2.4112,1.1112;1.6909,1.8905,-1.7926;1.2347,2.259,-1.0028;-.5392,2.6516,.1572;2.086,1.048,-1.4979;2.6743,-.6673,-1.1476;2.2777,-.8376,-.2862;1.042,1.3958,2.5526;.1127,1.2913,2.8401;-1.6573,1.036,3.1319;-1.7048,.122,2.8268;-2.1868,1.8647,-.177;-2.3697,1.984,-1.114;-1.8091,.97,-.1099;-.2808,.7941,-3.2542;-1.0439,.8115,-2.6704;.428,1.2551,-2.7393;.7822,-1.7304,-2.9059;.3436,-.866,-3.0644;.2185,-2.1736,-2.2628; 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 2173 GEPOL Volume 1391.7862 GEPOL Surface-area 1031.7959 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14456301 1060.65211976 -2070.79668277 -3528.72064799 1457.92396522 -0.14153362 -2014.08059561 1003.93603260 2.00618419 61.000047878863 61.000047878863 122.000095757725 -64.218713718311 -5.519104449521 -69.737818167832 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 -681.4246 -681.3515 -681.1758 -530.3983 -530.1660 -530.0121 -530.0007 -529.9757 -529.9416 -529.7449 -529.6923 -529.6303 -191.6177 -35.2279 -33.9913 -33.8530 -30.4354 -30.2746 -30.1674 -29.9587 -29.8728 -29.7879 -29.5602 -29.4941 -29.2174 -17.0051 -16.1120 -15.9345 -15.8955 -15.7987 -15.6856 -15.6678 -15.6084 -15.5153 -15.4845 -14.8448 -14.7176 -13.0857 -12.8306 -12.7381 -12.5900 -12.4817 -12.4354 -12.3275 -12.1984 -12.1619 -11.9738 -11.8169 -11.6660 -11.6036 -11.2136 -10.7173 -10.1820 -10.0386 -9.9410 -9.9060 -9.8648 -9.8162 -9.6853 -9.6278 -9.5701 2.2706 3.5703 3.7535 4.7889 5.5446 5.7339 5.9747 6.5081 6.8854 7.5692 7.9555 8.0415 8.3167 8.4520 8.6866 9.2267 9.4146 9.5953 9.9809 10.1759 11.0106 13.2105 13.5699 14.3079 15.7206 22.3362 22.7733 23.0031 23.5213 23.8339 24.0529 24.2520 24.4943 24.7015 25.2746 25.5863 25.8067 25.8424 26.2516 26.5327 26.5880 26.8796 27.0476 27.7134 27.9722 28.0060 28.4749 28.5970 28.8968 29.1714 29.4460 30.0348 30.4076 30.5143 30.8404 30.9163 31.3809 31.4864 31.5678 31.7459 32.0064 32.3997 32.6805 32.9113 33.0027 33.1659 33.8168 34.1612 34.3044 34.5368 35.1170 35.3254 35.6616 36.2070 36.6237 37.2667 37.3501 37.7723 38.3085 39.1098 39.7623 40.2617 41.0810 42.0829 42.4434 43.7579 44.9497 46.3654 46.8264 47.6760 47.8990 48.0243 48.2815 48.3716 48.3812 48.4204 48.5280 48.5686 48.6789 48.7762 48.8038 48.8267 48.9204 48.9670 49.0731 49.1556 49.2258 49.3106 49.3972 49.4602 49.5887 49.6843 49.7518 49.9179 50.4705 50.5297 51.0994 51.6712 51.8740 52.2120 52.6911 53.1772 53.8682 54.2873 54.9410 55.4003 55.7060 56.6932 57.6039 63.6495 65.5714 66.1573 67.0285 67.6206 67.9118 68.3065 68.8599 69.2387 69.6370 70.3521 71.6708 71.9463 72.6939 73.3609 73.7275 74.2232 74.3926 74.8698 75.2644 75.5036 75.7602 84.6541 87.9124 89.1923 89.3661 271.4719 687.8973 688.6623 690.9043 692.9405 693.9888 694.3752 695.6386 696.2468 697.3810 890.2341 891.4215 898.7114 -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 0.681566 -0.433403 -0.417398 -0.414756 -0.767301 0.452330 0.456136 0.450378 0.462680 -0.948112 0.446463 -0.957182 0.451096 0.443822 0.445496 -0.922921 0.454733 -0.920579 0.453810 -0.886192 0.466453 -0.907588 0.464986 0.465793 -0.923057 0.453448 0.455740 -0.917443 0.455638 0.455364 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 4.3184 9.4334 9.4174 9.4148 8.7673 0.5477 0.5439 0.5496 0.5373 8.9481 0.5535 8.9572 0.5489 0.5562 0.5545 8.9229 0.5453 8.9206 0.5462 8.8862 0.5335 8.9076 0.5350 0.5342 8.9231 0.5466 0.5443 8.9174 0.5444 0.5446 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 0.6816 -0.4334 -0.4174 -0.4148 -0.7673 0.4523 0.4561 0.4504 0.4627 -0.9481 0.4465 -0.9572 0.4511 0.4438 0.4455 -0.9229 0.4547 -0.9206 0.4538 -0.8862 0.4665 -0.9076 0.4650 0.4658 -0.9231 0.4534 0.4557 -0.9174 0.4556 0.4554 3.6936 0.9712 0.9786 0.9837 1.8624 0.7939 0.7964 0.8240 0.7787 1.5878 0.8289 1.5813 0.8273 0.8289 0.8276 1.6149 0.7996 1.6206 0.8185 1.6614 0.7884 1.6378 0.7709 0.8024 1.6165 0.7866 0.8226 1.6234 0.8202 0.7885 3.6936 0.9712 0.9786 0.9837 1.8624 0.7939 0.7964 0.8240 0.7787 1.5878 0.8289 1.5813 0.8273 0.8289 0.8276 1.6149 0.7996 1.6206 0.8185 1.6614 0.7884 1.6378 0.7709 0.8024 1.6165 0.7866 0.8226 1.6234 0.8202 0.7885 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8301 0.9247 0.8936 0.9621 0.7300 0.1113 0.7451 0.6779 0.1467 0.7599 0.6802 0.1658 0.6930 0.1484 0.6605 0.6870 0.1777 0.1346 0.1394 0.7428 0.6804 0.1390 0.7296 0.7655 0.6824 0.7684 0.6446 0.1520 0.6668 0.7611 0 1 0 2 0 3 0 4 4 5 4 23 6 17 7 15 7 27 8 19 9 10 9 12 9 13 10 17 11 12 11 14 11 26 13 21 14 15 15 16 17 18 18 19 19 20 21 22 21 23 24 25 24 26 24 28 27 28 27 29 -0.013375274 -1010.057908422934 1.23849 -3.56973 -2.33124 18.49577 -18.26433 0.23144 -9.88771 9.52069 -0.36702 2.37128 6.02731 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:-.351,-1.6539,.8129;.9646,-1.4798,1.3375;-.3611,-2.8805,.1206;-1.2512,-1.7434,1.8911;-.7499,-.5475,-.0117;-.0857,-.3173,-.6687;1.2506,.5446,2.1519;2.0604,-1.0996,-1.7771;-2.0249,1.5416,2.4052;.3736,2.9455,.3379;.6513,2.4133,1.111;1.6903,1.8897,-1.7934;1.2367,2.2614,-1.003;-.5384,2.651,.1571;2.0866,1.0483,-1.4957;2.674,-.6666,-1.1485;2.2822,-.8416,-.286;1.041,1.3962,2.5509;.1122,1.2914,2.8405;-1.6566,1.0322,3.1346;-1.7019,.1191,2.8266;-2.1864,1.862,-.1736;-2.3691,1.9853,-1.1102;-1.8056,.9679,-.1098;-.2793,.7932,-3.2556;-1.0443,.8079,-2.6726;.4276,1.2539,-2.7387;.7827,-1.7304,-2.9064;.3464,-.8656,-3.0689;.2145,-2.1702,-2.2658; 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 1060.8009145392 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 2.043e-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 0.025 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:-.351,-1.6539,.8129;.9646,-1.4798,1.3375;-.3611,-2.8805,.1206;-1.2512,-1.7434,1.8911;-.7499,-.5475,-.0117;-.0857,-.3173,-.6687;1.2506,.5446,2.1519;2.0604,-1.0996,-1.7771;-2.0249,1.5416,2.4052;.3736,2.9455,.3379;.6513,2.4133,1.111;1.6903,1.8897,-1.7934;1.2367,2.2614,-1.003;-.5384,2.651,.1571;2.0866,1.0483,-1.4957;2.674,-.6666,-1.1485;2.2822,-.8416,-.286;1.041,1.3962,2.5509;.1122,1.2914,2.8405;-1.6566,1.0322,3.1346;-1.7019,.1191,2.8266;-2.1864,1.862,-.1736;-2.3691,1.9853,-1.1102;-1.8056,.9679,-.1098;-.2793,.7932,-3.2556;-1.0443,.8079,-2.6726;.4276,1.2539,-2.7387;.7827,-1.7304,-2.9064;.3464,-.8656,-3.0689;.2145,-2.1702,-2.2658; 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 2173 GEPOL Volume 1391.2091 GEPOL Surface-area 1031.1364 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1010.14466876 1060.80091454 -2070.94558330 -3529.03347392 1458.08789062 -0.14130142 -2014.07714267 1003.93247390 2.00618786 61.000050010746 61.000050010746 122.000100021493 -64.218388541842 -5.519171858811 -69.737560400653 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 -681.4314 -681.3609 -681.1689 -530.3938 -530.1583 -530.0120 -530.0000 -529.9715 -529.9394 -529.7480 -529.6931 -529.6309 -191.6229 -35.2313 -33.9985 -33.8509 -30.4328 -30.2738 -30.1620 -29.9561 -29.8696 -29.7880 -29.5596 -29.4928 -29.2125 -17.0086 -16.1085 -15.9337 -15.8957 -15.7999 -15.6841 -15.6657 -15.6046 -15.5132 -15.4777 -14.8459 -14.7213 -13.0876 -12.8332 -12.7393 -12.5934 -12.4830 -12.4337 -12.3258 -12.1987 -12.1618 -11.9749 -11.8145 -11.6689 -11.6032 -11.2150 -10.7159 -10.1797 -10.0341 -9.9415 -9.9042 -9.8630 -9.8154 -9.6855 -9.6289 -9.5667 2.2750 3.5727 3.7580 4.7927 5.5490 5.7398 5.9694 6.5109 6.8878 7.5744 7.9496 8.0374 8.3175 8.4575 8.6881 9.2239 9.4178 9.5912 9.9799 10.1789 11.0112 13.2036 13.5662 14.3078 15.7039 22.3316 22.7741 23.0031 23.5216 23.8338 24.0516 24.2409 24.4962 24.7039 25.2721 25.5865 25.8028 25.8387 26.2575 26.5273 26.5871 26.8773 27.0549 27.7113 27.9713 28.0075 28.4734 28.5967 28.8994 29.1753 29.4534 30.0327 30.4081 30.5221 30.8479 30.9288 31.3866 31.4921 31.5790 31.7586 32.0089 32.4091 32.6873 32.9098 33.0020 33.1682 33.8191 34.1638 34.3071 34.5313 35.1257 35.3267 35.6633 36.1996 36.6155 37.2679 37.3465 37.7711 38.3066 39.1091 39.7427 40.2210 41.0832 42.0812 42.4435 43.7563 44.9345 46.3621 46.8345 47.6769 47.8990 48.0258 48.2798 48.3740 48.3844 48.4195 48.5305 48.5684 48.6799 48.7745 48.8035 48.8267 48.9204 48.9698 49.0705 49.1563 49.2208 49.3108 49.3983 49.4611 49.5864 49.6740 49.7566 49.9268 50.4586 50.5377 51.1045 51.6703 51.8748 52.2147 52.6897 53.1959 53.8692 54.2937 54.9448 55.3870 55.7056 56.6889 57.5979 63.6248 65.5893 66.1651 67.0385 67.6235 67.9126 68.3179 68.8662 69.2315 69.6445 70.3472 71.6695 71.9287 72.7119 73.3609 73.7484 74.2294 74.3950 74.8843 75.2725 75.5236 75.7613 84.6400 87.8998 89.1859 89.3712 271.4553 687.8941 688.6809 690.9234 692.9405 693.9935 694.3906 695.6407 696.2466 697.3806 890.2296 891.4172 898.7055 -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 0.682142 -0.433166 -0.417645 -0.414482 -0.767702 0.452277 0.456161 0.450531 0.462584 -0.948068 0.446565 -0.957354 0.451106 0.443686 0.445507 -0.922722 0.454704 -0.920870 0.453790 -0.886507 0.466517 -0.907845 0.464797 0.465920 -0.922988 0.453499 0.455820 -0.917297 0.455673 0.455368 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 4.3179 9.4332 9.4176 9.4145 8.7677 0.5477 0.5438 0.5495 0.5374 8.9481 0.5534 8.9574 0.5489 0.5563 0.5545 8.9227 0.5453 8.9209 0.5462 8.8865 0.5335 8.9078 0.5352 0.5341 8.9230 0.5465 0.5442 8.9173 0.5443 0.5446 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 0.6821 -0.4332 -0.4176 -0.4145 -0.7677 0.4523 0.4562 0.4505 0.4626 -0.9481 0.4466 -0.9574 0.4511 0.4437 0.4455 -0.9227 0.4547 -0.9209 0.4538 -0.8865 0.4665 -0.9078 0.4648 0.4659 -0.9230 0.4535 0.4558 -0.9173 0.4557 0.4554 3.6927 0.9716 0.9782 0.9843 1.8619 0.7941 0.7967 0.8238 0.7788 1.5880 0.8288 1.5812 0.8273 0.8291 0.8275 1.6151 0.7994 1.6203 0.8185 1.6611 0.7886 1.6375 0.7710 0.8024 1.6167 0.7865 0.8226 1.6237 0.8202 0.7884 3.6927 0.9716 0.9782 0.9843 1.8619 0.7941 0.7967 0.8238 0.7788 1.5880 0.8288 1.5812 0.8273 0.8291 0.8275 1.6151 0.7994 1.6203 0.8185 1.6611 0.7886 1.6375 0.7710 0.8024 1.6167 0.7865 0.8226 1.6237 0.8202 0.7884 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.8303 0.9248 0.8931 0.9612 0.7298 0.1118 0.7446 0.6775 0.1468 0.7600 0.6801 0.1660 0.6930 0.1484 0.6604 0.6869 0.1779 0.1347 0.1394 0.7433 0.6804 0.1391 0.7288 0.7657 0.6818 0.7684 0.6445 0.1523 0.6665 0.7614 0 1 0 2 0 3 0 4 4 5 4 23 6 17 7 15 7 27 8 19 9 10 9 12 9 13 10 17 11 12 11 14 11 26 13 21 14 15 15 16 17 18 18 19 19 20 21 22 21 23 24 25 24 26 24 28 27 28 27 29 -0.013375733 -1010.057919034824 1.26130 -3.58357 -2.32227 18.46283 -18.23668 0.22616 -9.90771 9.54002 -0.36768 2.36205 6.00386 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:-.351,-1.6539,.8129;.9646,-1.4798,1.3375;-.3611,-2.8805,.1206;-1.2512,-1.7434,1.8911;-.7499,-.5475,-.0117;-.0857,-.3173,-.6687;1.2506,.5446,2.1519;2.0604,-1.0996,-1.7771;-2.0249,1.5416,2.4052;.3736,2.9455,.3379;.6513,2.4133,1.111;1.6903,1.8897,-1.7934;1.2367,2.2614,-1.003;-.5384,2.651,.1571;2.0866,1.0483,-1.4957;2.674,-.6666,-1.1485;2.2822,-.8416,-.286;1.041,1.3962,2.5509;.1122,1.2914,2.8405;-1.6566,1.0322,3.1346;-1.7019,.1191,2.8266;-2.1864,1.862,-.1736;-2.3691,1.9853,-1.1102;-1.8056,.9679,-.1098;-.2793,.7932,-3.2556;-1.0443,.8079,-2.6726;.4276,1.2539,-2.7387;.7827,-1.7304,-2.9064;.3464,-.8656,-3.0689;.2145,-2.1702,-2.2658; 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 1060.8009145392 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 2.043e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.019 sec Total time needed 0.029 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:-.351,-1.6539,.8129;.9646,-1.4798,1.3375;-.3611,-2.8805,.1206;-1.2512,-1.7434,1.8911;-.7499,-.5475,-.0117;-.0857,-.3173,-.6687;1.2506,.5446,2.1519;2.0604,-1.0996,-1.7771;-2.0249,1.5416,2.4052;.3736,2.9455,.3379;.6513,2.4133,1.111;1.6903,1.8897,-1.7934;1.2367,2.2614,-1.003;-.5384,2.651,.1571;2.0866,1.0483,-1.4957;2.674,-.6666,-1.1485;2.2822,-.8416,-.286;1.041,1.3962,2.5509;.1122,1.2914,2.8405;-1.6566,1.0322,3.1346;-1.7019,.1191,2.8266;-2.1864,1.862,-.1736;-2.3691,1.9853,-1.1102;-1.8056,.9679,-.1098;-.2793,.7932,-3.2556;-1.0443,.8079,-2.6726;.4276,1.2539,-2.7387;.7827,-1.7304,-2.9064;.3464,-.8656,-3.0689;.2145,-2.1702,-2.2658; 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 2173 GEPOL Volume 1391.2091 GEPOL Surface-area 1031.1364 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1010.14467541 1060.80091454 -2070.94558995 -3529.03386403 1458.08827408 -0.14130137 -2014.07764707 1003.93297166 2.00618737 61.000050013526 61.000050013526 122.000100027051 -64.218402162965 -5.519172595320 -69.737574758285 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 -681.4303 -681.3580 -681.1720 -530.3943 -530.1625 -530.0096 -529.9985 -529.9732 -529.9426 -529.7463 -529.6939 -529.6332 -191.6236 -35.2314 -33.9981 -33.8515 -30.4327 -30.2743 -30.1630 -29.9560 -29.8707 -29.7880 -29.5595 -29.4925 -29.2134 -17.0086 -16.1088 -15.9340 -15.8961 -15.7999 -15.6843 -15.6661 -15.6051 -15.5133 -15.4784 -14.8462 -14.7211 -13.0876 -12.8334 -12.7396 -12.5935 -12.4832 -12.4339 -12.3261 -12.1985 -12.1624 -11.9753 -11.8151 -11.6689 -11.6032 -11.2152 -10.7156 -10.1796 -10.0352 -9.9412 -9.9049 -9.8628 -9.8160 -9.6855 -9.6288 -9.5677 2.2748 3.5725 3.7578 4.7928 5.5488 5.7397 5.9694 6.5107 6.8876 7.5743 7.9493 8.0372 8.3173 8.4573 8.6882 9.2237 9.4175 9.5909 9.9797 10.1785 11.0110 13.2035 13.5660 14.3077 15.7037 22.3313 22.7739 23.0031 23.5213 23.8339 24.0515 24.2407 24.4957 24.7037 25.2716 25.5864 25.8027 25.8383 26.2573 26.5270 26.5868 26.8771 27.0547 27.7112 27.9709 28.0073 28.4730 28.5967 28.8990 29.1752 29.4530 30.0325 30.4078 30.5221 30.8477 30.9288 31.3865 31.4919 31.5789 31.7583 32.0088 32.4088 32.6868 32.9096 33.0017 33.1679 33.8190 34.1637 34.3071 34.5307 35.1254 35.3265 35.6632 36.1991 36.6152 37.2677 37.3463 37.7709 38.3065 39.1091 39.7424 40.2208 41.0832 42.0812 42.4434 43.7562 44.9344 46.3620 46.8343 47.6770 47.8988 48.0260 48.2799 48.3734 48.3838 48.4193 48.5303 48.5683 48.6795 48.7740 48.8035 48.8261 48.9203 48.9693 49.0699 49.1559 49.2207 49.3104 49.3977 49.4610 49.5862 49.6740 49.7563 49.9266 50.4585 50.5372 51.1043 51.6704 51.8747 52.2148 52.6894 53.1960 53.8688 54.2935 54.9443 55.3868 55.7050 56.6888 57.5980 63.6247 65.5893 66.1651 67.0385 67.6229 67.9124 68.3180 68.8658 69.2311 69.6443 70.3468 71.6687 71.9285 72.7118 73.3604 73.7482 74.2298 74.3949 74.8841 75.2719 75.5227 75.7606 84.6401 87.8994 89.1856 89.3710 271.4546 687.8934 688.6808 690.9209 692.9398 693.9932 694.3900 695.6411 696.2461 697.3794 890.2304 891.4168 898.7057 -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 0.682122 -0.433145 -0.417677 -0.414445 -0.767672 0.452276 0.456159 0.450532 0.462580 -0.948075 0.446567 -0.957381 0.451122 0.443687 0.445513 -0.922738 0.454712 -0.920857 0.453778 -0.886530 0.466526 -0.907916 0.464815 0.465943 -0.923026 0.453500 0.455854 -0.917258 0.455680 0.455355 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 4.3179 9.4331 9.4177 9.4144 8.7677 0.5477 0.5438 0.5495 0.5374 8.9481 0.5534 8.9574 0.5489 0.5563 0.5545 8.9227 0.5453 8.9209 0.5462 8.8865 0.5335 8.9079 0.5352 0.5341 8.9230 0.5465 0.5441 8.9173 0.5443 0.5446 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 0.6821 -0.4331 -0.4177 -0.4144 -0.7677 0.4523 0.4562 0.4505 0.4626 -0.9481 0.4466 -0.9574 0.4511 0.4437 0.4455 -0.9227 0.4547 -0.9209 0.4538 -0.8865 0.4665 -0.9079 0.4648 0.4659 -0.9230 0.4535 0.4559 -0.9173 0.4557 0.4554 3.6928 0.9717 0.9781 0.9843 1.8620 0.7941 0.7967 0.8238 0.7788 1.5880 0.8288 1.5811 0.8273 0.8291 0.8275 1.6151 0.7994 1.6203 0.8185 1.6610 0.7886 1.6374 0.7710 0.8024 1.6166 0.7865 0.8225 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