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:-1.0958,-1.3284,-.7514;-1.9743,-2.4167,-.7762;-1.606,-.345,-1.6326;-1.0884,-.7808,.5502;.2585,-1.7106,-1.0793;.295,-2.3237,-1.8193;2.9332,-.4817,.7421;1.6106,.9754,1.2958;1.7959,-1.9318,1.8833;-2.8594,1.9598,.2689;-2.7215,1.457,1.0774;2.007,.3733,-1.9972;1.3769,1.1219,-2.0688;-2.5931,1.3498,-.4265;1.4384,-.3767,-1.75;.7508,1.1762,1.7433;.1091,.6254,1.2748;3.0512,.4629,.5248;2.7481,.516,-.409;2.2574,-2.2029,1.0664;1.5811,-2.1416,.3749;.9637,-1.1948,3.3638;.0762,-1.547,3.2388;.9166,-.307,2.9678;.0654,2.3017,-2.1835;-.0474,2.7128,-1.2967;-.649,1.6576,-2.2342;-.4027,3.3506,.3055;.0915,2.7124,.851;-1.311,2.9947,.3236; 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 1064.5165662613 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 2.099e-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 0.027 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:-1.0958,-1.3284,-.7514;-1.9743,-2.4167,-.7762;-1.606,-.345,-1.6326;-1.0884,-.7808,.5502;.2585,-1.7106,-1.0793;.295,-2.3237,-1.8193;2.9332,-.4817,.7421;1.6106,.9754,1.2958;1.7959,-1.9318,1.8833;-2.8594,1.9598,.2689;-2.7215,1.457,1.0774;2.007,.3733,-1.9972;1.3769,1.1219,-2.0688;-2.5931,1.3498,-.4265;1.4384,-.3767,-1.75;.7508,1.1762,1.7433;.1091,.6254,1.2748;3.0512,.4629,.5248;2.7481,.516,-.409;2.2574,-2.2029,1.0664;1.5811,-2.1416,.3749;.9637,-1.1948,3.3638;.0762,-1.547,3.2388;.9166,-.307,2.9678;.0654,2.3017,-2.1835;-.0474,2.7128,-1.2967;-.649,1.6576,-2.2342;-.4027,3.3506,.3055;.0915,2.7124,.851;-1.311,2.9947,.3236; 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 2155 GEPOL Volume 1378.6994 GEPOL Surface-area 1005.4644 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14858115 1064.51656626 -2074.66514741 -3537.06990356 1462.40475615 -0.12658161 -2014.10326280 1003.95468165 2.00616950 60.999910040134 60.999910040134 121.999820080269 -64.219455753462 -5.522222858460 -69.741678611922 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 -681.4788 -681.3876 -681.2033 -530.3867 -530.1490 -530.1098 -529.9514 -529.9211 -529.8461 -529.7877 -529.7064 -529.6865 -191.6713 -35.3165 -34.0496 -33.9287 -30.4256 -30.3231 -30.1176 -29.9495 -29.9190 -29.6723 -29.6353 -29.4535 -29.2397 -17.0821 -16.0231 -15.9090 -15.8400 -15.7913 -15.7165 -15.5653 -15.5212 -15.4963 -15.4410 -14.9084 -14.7568 -13.1273 -12.9398 -12.6644 -12.6331 -12.5594 -12.4430 -12.2906 -12.2656 -12.1776 -12.0929 -11.9941 -11.7192 -11.6248 -11.2437 -10.7534 -10.1668 -10.0454 -9.9236 -9.8451 -9.7774 -9.7728 -9.7375 -9.6554 -9.5650 2.6182 3.7185 4.2246 4.8308 5.1749 5.8821 6.3840 6.5782 6.8793 7.3114 7.6351 7.8586 8.3302 8.6794 8.7863 9.0899 9.2794 9.5456 9.9628 9.9924 11.0761 13.0134 13.4173 14.2891 15.3753 22.0398 22.4881 23.1777 23.2719 23.6861 23.8691 24.3998 24.6380 25.3363 25.5180 25.7119 25.9658 26.0520 26.3609 26.5909 26.7614 27.0285 27.2500 27.5798 27.7342 28.2080 28.4718 28.6211 28.8747 29.1952 29.3509 29.9620 30.1472 30.4475 30.6146 30.8207 31.1767 31.4075 31.7294 31.8836 32.2851 32.4022 32.6249 33.0080 33.0287 33.4581 33.8551 34.0227 34.5016 34.8289 35.3148 35.5452 36.1135 36.5406 36.7274 37.4189 37.7579 38.1882 38.2778 39.0638 39.6764 40.6728 41.2498 41.6060 42.4347 44.1370 45.1761 46.4763 46.6646 47.3547 47.6415 48.0674 48.1693 48.2434 48.3267 48.4108 48.4924 48.5865 48.6975 48.7842 48.8630 48.9299 49.0245 49.0522 49.1539 49.2061 49.2887 49.3856 49.4100 49.4843 49.5684 49.6717 49.8075 49.9490 50.3561 50.8909 51.1644 51.3678 51.9432 52.4197 52.6120 53.4406 54.1672 54.3826 54.8073 55.0526 55.5828 56.4031 57.0101 63.6346 65.5323 65.8047 66.6938 67.0330 67.9860 68.3717 68.9288 69.3727 69.5127 70.2409 70.9867 72.0127 72.7732 73.2654 73.6640 74.1760 74.4947 74.6797 75.1945 75.5612 75.7467 84.7271 87.5560 89.1009 89.4579 271.0755 687.9847 688.6910 691.1597 692.6343 693.8489 694.4114 695.5862 696.0137 696.8296 890.1754 890.9454 898.7430 -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 0.687856 -0.408038 -0.421549 -0.418911 -0.753623 0.473717 0.440139 0.455530 0.444437 -0.882474 0.465068 -0.950189 0.449636 0.465207 0.454246 -0.923848 0.457805 -0.947050 0.448874 -0.938443 0.452611 -0.900139 0.459065 0.450604 -0.923087 0.451917 0.449956 -0.935380 0.447614 0.448449 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 4.3121 9.4080 9.4215 9.4189 8.7536 0.5263 0.5599 0.5445 0.5556 8.8825 0.5349 8.9502 0.5504 0.5348 0.5458 8.9238 0.5422 8.9470 0.5511 8.9384 0.5474 8.9001 0.5409 0.5494 8.9231 0.5481 0.5500 8.9354 0.5524 0.5516 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 0.6879 -0.4080 -0.4215 -0.4189 -0.7536 0.4737 0.4401 0.4555 0.4444 -0.8825 0.4651 -0.9502 0.4496 0.4652 0.4542 -0.9238 0.4578 -0.9470 0.4489 -0.9384 0.4526 -0.9001 0.4591 0.4506 -0.9231 0.4519 0.4500 -0.9354 0.4476 0.4484 3.6758 0.9892 0.9802 0.9829 1.8948 0.7551 0.8324 0.8244 0.8287 1.6607 0.7714 1.5895 0.8259 0.7861 0.8134 1.6502 0.8035 1.5953 0.8281 1.5930 0.8115 1.6377 0.7753 0.8193 1.6147 0.8264 0.7976 1.6079 0.8224 0.8213 3.6758 0.9892 0.9802 0.9829 1.8948 0.7551 0.8324 0.8244 0.8287 1.6607 0.7714 1.5895 0.8259 0.7861 0.8134 1.6502 0.8035 1.5953 0.8281 1.5930 0.8115 1.6377 0.7753 0.8193 1.6147 0.8264 0.7976 1.6079 0.8224 0.8213 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9587 0.8685 0.8559 0.9130 0.7457 0.1069 0.6944 0.1382 0.6415 0.1817 0.6916 0.1374 0.7655 0.7401 0.1261 0.6755 0.6998 0.1604 0.1523 0.7147 0.1196 0.1207 0.6684 0.7188 0.7733 0.6978 0.6625 0.7566 0.1647 0.7008 0.6960 0 1 0 2 0 3 0 4 4 5 4 14 6 17 6 19 7 15 7 17 8 19 8 21 9 10 9 13 9 29 11 12 11 14 11 18 12 24 15 16 15 23 15 28 17 18 19 20 21 22 21 23 24 25 24 26 25 27 27 28 27 29 -0.013052504 -1010.056182675488 12.16786 -14.32757 -2.15971 11.06123 -12.19667 -1.13543 6.48916 -6.20717 0.28199 2.45623 6.24325 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:-1.0972,-1.3228,-.747;-1.985,-2.4046,-.7697;-1.6048,-.3342,-1.6272;-1.0811,-.7744,.5549;.254,-1.7128,-1.0792;.2869,-2.3255,-1.8206;2.9354,-.4815,.7421;1.6118,.9803,1.2969;1.8028,-1.9355,1.8811;-2.8646,1.9583,.2631;-2.727,1.45,1.069;2.0103,.3726,-1.9945;1.3805,1.1211,-2.0709;-2.6006,1.3508,-.4365;1.4406,-.3767,-1.7485;.7531,1.1786,1.7478;.112,.6254,1.2816;3.0539,.4637,.5266;2.7499,.518,-.407;2.2614,-2.2044,1.062;1.5822,-2.1405,.3735;.9674,-1.1982,3.3607;.0805,-1.5527,3.2417;.9126,-.3074,2.9727;.066,2.3024,-2.1863;-.0492,2.7117,-1.2995;-.6462,1.6562,-2.2371;-.405,3.3442,.3039;.0905,2.7094,.8522;-1.313,2.9873,.3224; 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 1064.5037016108 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 2.106e-02 Time for diagonalization 0.033 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.022 sec Total time needed 0.057 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:-1.0972,-1.3228,-.747;-1.985,-2.4046,-.7697;-1.6048,-.3342,-1.6272;-1.0811,-.7744,.5549;.254,-1.7128,-1.0792;.2869,-2.3255,-1.8206;2.9354,-.4815,.7421;1.6118,.9803,1.2969;1.8028,-1.9355,1.8811;-2.8646,1.9583,.2631;-2.727,1.45,1.069;2.0103,.3726,-1.9945;1.3805,1.1211,-2.0709;-2.6006,1.3508,-.4365;1.4406,-.3767,-1.7485;.7531,1.1786,1.7478;.112,.6254,1.2816;3.0539,.4637,.5266;2.7499,.518,-.407;2.2614,-2.2044,1.062;1.5822,-2.1405,.3735;.9674,-1.1982,3.3607;.0805,-1.5527,3.2417;.9126,-.3074,2.9727;.066,2.3024,-2.1863;-.0492,2.7117,-1.2995;-.6462,1.6562,-2.2371;-.405,3.3442,.3039;.0905,2.7094,.8522;-1.313,2.9873,.3224; 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 2152 GEPOL Volume 1378.1861 GEPOL Surface-area 1004.6304 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14859531 1064.50370161 -2074.65229692 -3537.06563950 1462.41334258 -0.12640500 -2014.09067751 1003.94208221 2.00618214 60.999919820287 60.999919820287 121.999839640573 -64.218048013950 -5.522029452770 -69.740077466720 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 -681.4754 -681.3815 -681.2127 -530.3856 -530.1507 -530.1109 -529.9457 -529.9263 -529.8422 -529.7903 -529.7009 -529.6996 -191.6857 -35.3084 -34.0471 -33.9240 -30.4172 -30.3205 -30.1182 -29.9504 -29.9177 -29.6721 -29.6333 -29.4536 -29.2415 -17.0831 -16.0130 -15.9040 -15.8434 -15.7892 -15.7172 -15.5666 -15.5199 -15.4941 -15.4349 -14.9019 -14.7525 -13.1235 -12.9406 -12.6669 -12.6306 -12.5579 -12.4460 -12.2876 -12.2674 -12.1770 -12.0896 -11.9918 -11.7179 -11.6254 -11.2453 -10.7574 -10.1635 -10.0502 -9.9212 -9.8455 -9.7770 -9.7729 -9.7367 -9.6591 -9.5654 2.6235 3.7205 4.2198 4.8231 5.1776 5.8762 6.3795 6.5882 6.8790 7.3158 7.6276 7.8444 8.3251 8.6754 8.7822 9.0901 9.2768 9.5404 9.9550 9.9847 11.0666 12.9994 13.3966 14.2591 15.3379 22.0371 22.4826 23.1767 23.2696 23.6850 23.8766 24.4168 24.6273 25.3388 25.5180 25.7183 25.9626 26.0484 26.3535 26.5927 26.7599 27.0344 27.2491 27.5782 27.7363 28.2041 28.4604 28.6315 28.8790 29.1903 29.3537 29.9638 30.1518 30.4364 30.6005 30.8292 31.1886 31.4002 31.7275 31.8829 32.2823 32.3928 32.6360 33.0075 33.0159 33.4703 33.8538 34.0108 34.4894 34.8352 35.3140 35.5391 36.1089 36.5144 36.7098 37.4034 37.7480 38.1812 38.3020 39.0468 39.6802 40.6952 41.2774 41.5979 42.4527 44.1340 45.1441 46.4461 46.6440 47.3436 47.6388 48.0707 48.1696 48.2462 48.3237 48.4067 48.4878 48.5919 48.7012 48.7834 48.8657 48.9369 49.0282 49.0530 49.1489 49.2008 49.2798 49.3664 49.3922 49.4842 49.5588 49.6693 49.8110 49.9434 50.3432 50.8814 51.1744 51.3776 51.9282 52.4155 52.6033 53.4340 54.1681 54.3769 54.8098 55.0846 55.5955 56.3842 56.9960 63.6175 65.5289 65.7451 66.6534 67.0227 67.9969 68.3178 68.9251 69.3998 69.5036 70.2431 70.9625 71.9929 72.7396 73.2403 73.6610 74.1741 74.4961 74.6930 75.2113 75.5246 75.7234 84.6925 87.4939 89.0644 89.4324 271.0261 687.9864 688.6946 691.1619 692.6228 693.8366 694.3939 695.5920 695.9851 696.8166 890.1415 890.9074 898.6980 -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 0.689833 -0.408435 -0.422665 -0.419024 -0.753496 0.473732 0.439964 0.455361 0.444625 -0.882551 0.465051 -0.949621 0.449641 0.465124 0.454279 -0.923985 0.457834 -0.947101 0.448940 -0.938339 0.452540 -0.900026 0.459093 0.450615 -0.923383 0.451868 0.449743 -0.935644 0.447637 0.448386 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 4.3102 9.4084 9.4227 9.4190 8.7535 0.5263 0.5600 0.5446 0.5554 8.8826 0.5349 8.9496 0.5504 0.5349 0.5457 8.9240 0.5422 8.9471 0.5511 8.9383 0.5475 8.9000 0.5409 0.5494 8.9234 0.5481 0.5503 8.9356 0.5524 0.5516 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 0.6898 -0.4084 -0.4227 -0.4190 -0.7535 0.4737 0.4400 0.4554 0.4446 -0.8826 0.4651 -0.9496 0.4496 0.4651 0.4543 -0.9240 0.4578 -0.9471 0.4489 -0.9383 0.4525 -0.9000 0.4591 0.4506 -0.9234 0.4519 0.4497 -0.9356 0.4476 0.4484 3.6730 0.9889 0.9791 0.9830 1.8947 0.7552 0.8326 0.8245 0.8285 1.6607 0.7715 1.5902 0.8258 0.7864 0.8133 1.6501 0.8036 1.5952 0.8279 1.5932 0.8115 1.6378 0.7753 0.8192 1.6142 0.8265 0.7980 1.6075 0.8224 0.8214 3.6730 0.9889 0.9791 0.9830 1.8947 0.7552 0.8326 0.8245 0.8285 1.6607 0.7715 1.5902 0.8258 0.7864 0.8133 1.6501 0.8036 1.5952 0.8279 1.5932 0.8115 1.6378 0.7753 0.8192 1.6142 0.8265 0.7980 1.6075 0.8224 0.8214 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.9582 0.8656 0.8551 0.9140 0.7457 0.1062 0.6946 0.1382 0.6421 0.1813 0.6918 0.1370 0.7654 0.7397 0.1264 0.6759 0.7003 0.1603 0.1519 0.7141 0.1192 0.1210 0.6684 0.7191 0.7733 0.6982 0.6627 0.7565 0.1647 0.7006 0.6958 0 1 0 2 0 3 0 4 4 5 4 14 6 17 6 19 7 15 7 17 8 19 8 21 9 10 9 13 9 29 11 12 11 14 11 18 12 24 15 16 15 23 15 28 17 18 19 20 21 22 21 23 24 25 24 26 25 27 27 28 27 29 -0.013047603 -1010.056183232998 12.16936 -14.33574 -2.16638 10.98568 -12.14094 -1.15526 6.44755 -6.16648 0.28107 2.47120 6.28129 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:-1.0972,-1.3228,-.747;-1.985,-2.4046,-.7697;-1.6048,-.3342,-1.6272;-1.0811,-.7744,.5549;.254,-1.7128,-1.0792;.2869,-2.3255,-1.8206;2.9354,-.4815,.7421;1.6118,.9803,1.2969;1.8028,-1.9355,1.8811;-2.8646,1.9583,.2631;-2.727,1.45,1.069;2.0103,.3726,-1.9945;1.3805,1.1211,-2.0709;-2.6006,1.3508,-.4365;1.4406,-.3767,-1.7485;.7531,1.1786,1.7478;.112,.6254,1.2816;3.0539,.4637,.5266;2.7499,.518,-.407;2.2614,-2.2044,1.062;1.5822,-2.1405,.3735;.9674,-1.1982,3.3607;.0805,-1.5527,3.2417;.9126,-.3074,2.9727;.066,2.3024,-2.1863;-.0492,2.7117,-1.2995;-.6462,1.6562,-2.2371;-.405,3.3442,.3039;.0905,2.7094,.8522;-1.313,2.9873,.3224; 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 1064.5037016108 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 2.106e-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:-1.0972,-1.3228,-.747;-1.985,-2.4046,-.7697;-1.6048,-.3342,-1.6272;-1.0811,-.7744,.5549;.254,-1.7128,-1.0792;.2869,-2.3255,-1.8206;2.9354,-.4815,.7421;1.6118,.9803,1.2969;1.8028,-1.9355,1.8811;-2.8646,1.9583,.2631;-2.727,1.45,1.069;2.0103,.3726,-1.9945;1.3805,1.1211,-2.0709;-2.6006,1.3508,-.4365;1.4406,-.3767,-1.7485;.7531,1.1786,1.7478;.112,.6254,1.2816;3.0539,.4637,.5266;2.7499,.518,-.407;2.2614,-2.2044,1.062;1.5822,-2.1405,.3735;.9674,-1.1982,3.3607;.0805,-1.5527,3.2417;.9126,-.3074,2.9727;.066,2.3024,-2.1863;-.0492,2.7117,-1.2995;-.6462,1.6562,-2.2371;-.405,3.3442,.3039;.0905,2.7094,.8522;-1.313,2.9873,.3224; 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 2152 GEPOL Volume 1378.1861 GEPOL Surface-area 1004.6304 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14861028 1064.50370161 -2074.65231189 -3537.06663872 1462.41432683 -0.12640482 -2014.09173004 1003.94311975 2.00618112 60.999919824336 60.999919824336 121.999839648671 -64.218074290458 -5.522030109661 -69.740104400120 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 -681.4778 -681.3851 -681.2124 -530.3915 -530.1468 -530.1108 -529.9443 -529.9298 -529.8419 -529.7902 -529.7033 -529.6978 -191.6885 -35.3096 -34.0483 -33.9249 -30.4188 -30.3207 -30.1174 -29.9499 -29.9179 -29.6722 -29.6342 -29.4533 -29.2418 -17.0845 -16.0149 -15.9043 -15.8425 -15.7890 -15.7172 -15.5664 -15.5201 -15.4938 -15.4356 -14.9026 -14.7532 -13.1242 -12.9414 -12.6672 -12.6315 -12.5582 -12.4457 -12.2880 -12.2676 -12.1772 -12.0900 -11.9922 -11.7186 -11.6260 -11.2460 -10.7584 -10.1654 -10.0492 -9.9209 -9.8453 -9.7771 -9.7734 -9.7371 -9.6591 -9.5658 2.6232 3.7202 4.2195 4.8227 5.1777 5.8759 6.3793 6.5879 6.8787 7.3154 7.6271 7.8442 8.3251 8.6751 8.7822 9.0901 9.2768 9.5402 9.9548 9.9846 11.0657 12.9980 13.3953 14.2581 15.3363 22.0371 22.4825 23.1763 23.2692 23.6851 23.8768 24.4167 24.6265 25.3387 25.5179 25.7183 25.9623 26.0487 26.3530 26.5920 26.7595 27.0345 27.2490 27.5783 27.7362 28.2036 28.4599 28.6310 28.8792 29.1904 29.3538 29.9636 30.1516 30.4356 30.6004 30.8291 31.1883 31.3997 31.7269 31.8830 32.2821 32.3924 32.6359 33.0074 33.0156 33.4701 33.8535 34.0104 34.4894 34.8350 35.3138 35.5389 36.1085 36.5142 36.7095 37.4029 37.7478 38.1810 38.3015 39.0463 39.6799 40.6949 41.2770 41.5978 42.4525 44.1335 45.1432 46.4453 46.6432 47.3433 47.6380 48.0706 48.1698 48.2464 48.3237 48.4070 48.4875 48.5906 48.7012 48.7832 48.8660 48.9368 49.0284 49.0532 49.1490 49.2009 49.2794 49.3662 49.3920 49.4838 49.5584 49.6690 49.8108 49.9428 50.3428 50.8807 51.1742 51.3775 51.9275 52.4150 52.6029 53.4335 54.1679 54.3770 54.8100 55.0842 55.5954 56.3838 56.9953 63.6160 65.5273 65.7437 66.6522 67.0236 67.9973 68.3166 68.9247 69.3999 69.5034 70.2431 70.9623 71.9916 72.7379 73.2411 73.6599 74.1743 74.4954 74.6933 75.2110 75.5245 75.7235 84.6910 87.4927 89.0632 89.4309 271.0238 687.9851 688.6949 691.1607 692.6227 693.8356 694.3936 695.5918 695.9861 696.8158 890.1390 890.9067 898.6963 -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 0.689825 -0.408401 -0.422695 -0.419026 -0.753526 0.473753 0.439972 0.455354 0.444625 -0.882634 0.465072 -0.949546 0.449617 0.465164 0.454261 -0.923980 0.457846 -0.947143 0.448952 -0.938308 0.452529 -0.899960 0.459084 0.450574 -0.923373 0.451860 0.449735 -0.935651 0.447643 0.448378 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 4.3102 9.4084 9.4227 9.4190 8.7535 0.5262 0.5600 0.5446 0.5554 8.8826 0.5349 8.9495 0.5504 0.5348 0.5457 8.9240 0.5422 8.9471 0.5510 8.9383 0.5475 8.9000 0.5409 0.5494 8.9234 0.5481 0.5503 8.9357 0.5524 0.5516 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 0.6898 -0.4084 -0.4227 -0.4190 -0.7535 0.4738 0.4400 0.4554 0.4446 -0.8826 0.4651 -0.9495 0.4496 0.4652 0.4543 -0.9240 0.4578 -0.9471 0.4490 -0.9383 0.4525 -0.9000 0.4591 0.4506 -0.9234 0.4519 0.4497 -0.9357 0.4476 0.4484 3.6729 0.9889 0.9791 0.9830 1.8946 0.7552 0.8326 0.8245 0.8285 1.6606 0.7715 1.5903 0.8259 0.7864 0.8133 1.6501 0.8036 1.5951 0.8279 1.5933 0.8115 1.6379 0.7753 0.8192 1.6142 0.8265 0.7980 1.6074 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