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:-.6661,-1.2465,.983;-1.7457,-1.1002,1.8714;.2551,-.2001,1.2346;-.0304,-2.469,1.2493;-1.0871,-1.1432,-.3991;-1.4812,-1.9603,-.7213;1.7456,-2.8335,-.535;-1.5889,2.4526,1.292;2.9632,.8393,-.5212;.1052,2.5775,.3742;-.2829,2.5061,-.526;3.4184,-.508,.57;3.1149,-1.2384,-.0109;.2473,1.6581,.6356;2.7017,-.4095,1.2048;-2.4619,2.2039,1.6448;-2.288,1.3952,2.1383;2.3885,-2.4288,-1.1268;1.8632,-1.7775,-1.6341;2.6075,1.4876,-1.1654;1.9963,2.0276,-.6493;-3.0562,.8652,-.7904;-2.4654,.1011,-.6653;-2.9729,1.353,.0507;-1.062,2.2291,-2.0989;-1.838,1.7681,-1.7101;-.5037,1.5116,-2.4214;.8596,-.3748,-2.2918;1.4292,.3142,-1.8898;.1661,-.5544,-1.6304; 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 1073.2456627841 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 1.996e-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 0.035 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:-.6661,-1.2465,.983;-1.7457,-1.1002,1.8714;.2551,-.2001,1.2346;-.0304,-2.469,1.2493;-1.0871,-1.1432,-.3991;-1.4812,-1.9603,-.7213;1.7456,-2.8335,-.535;-1.5889,2.4526,1.292;2.9632,.8393,-.5212;.1052,2.5775,.3742;-.2829,2.5061,-.526;3.4184,-.508,.57;3.1149,-1.2384,-.0109;.2473,1.6581,.6356;2.7017,-.4095,1.2048;-2.4619,2.2039,1.6448;-2.288,1.3952,2.1383;2.3885,-2.4288,-1.1268;1.8632,-1.7775,-1.6341;2.6075,1.4876,-1.1654;1.9963,2.0276,-.6493;-3.0562,.8652,-.7904;-2.4654,.1011,-.6653;-2.9729,1.353,.0507;-1.062,2.2291,-2.0989;-1.838,1.7681,-1.7101;-.5037,1.5116,-2.4214;.8596,-.3748,-2.2918;1.4292,.3142,-1.8898;.1661,-.5544,-1.6304; 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 2165 GEPOL Volume 1391.6618 GEPOL Surface-area 1007.4894 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1010.15063805 1073.24566278 -2083.39630083 -3554.03058583 1470.63428499 -0.12157328 -2014.07754113 1003.92690308 2.00619939 60.999984835850 60.999984835850 121.999969671700 -64.213079524596 -5.521287789199 -69.734367313795 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 -681.5311 -681.2844 -681.2096 -530.1287 -530.1213 -530.0404 -530.0212 -530.0181 -529.9689 -529.9146 -529.8752 -529.8311 -191.6928 -35.3024 -34.0564 -33.8980 -30.3715 -30.2984 -30.0115 -29.9878 -29.9100 -29.8435 -29.6699 -29.5228 -29.3772 -17.1061 -15.9448 -15.8720 -15.8132 -15.7972 -15.7236 -15.6823 -15.6158 -15.6026 -15.5316 -14.8836 -14.7657 -13.1716 -12.7923 -12.6588 -12.5972 -12.4804 -12.4049 -12.3539 -12.2886 -12.2228 -12.1051 -12.0628 -11.6824 -11.6442 -11.2350 -10.7807 -10.0351 -10.0026 -9.9594 -9.9326 -9.8857 -9.8751 -9.7634 -9.7278 -9.6984 2.5630 3.8146 4.2770 4.4587 5.2760 5.7984 6.1618 6.5259 6.8664 7.3519 8.0659 8.2049 8.4858 8.6844 8.8024 9.0554 9.2582 9.3893 9.5438 9.7466 11.4694 12.8630 13.6336 14.4691 15.3920 22.2637 22.6906 22.9607 23.4490 23.7509 24.1041 24.6686 24.8680 25.1831 25.4813 25.7259 25.9055 26.0299 26.2222 26.3218 26.5965 27.2031 27.2777 27.8251 27.9629 28.0982 28.5643 28.6481 28.9465 29.0038 29.2139 29.6535 30.0335 30.5780 30.9275 30.9588 31.1852 31.2247 31.8033 31.9705 32.3085 32.3779 32.8617 33.0523 33.1481 33.3843 33.9128 34.1211 34.2569 34.8119 35.7835 36.2619 36.3682 36.9170 37.0947 37.5430 37.8228 38.3829 39.0471 39.4258 39.6765 40.2539 40.9183 41.0018 41.7172 43.7852 45.2721 46.3607 46.6325 47.2184 47.9449 48.0799 48.1192 48.2011 48.2941 48.4196 48.4305 48.6765 48.7503 48.7937 48.8537 48.9032 48.9486 49.0119 49.1060 49.3099 49.3236 49.3583 49.3773 49.4517 49.5074 49.7417 49.8155 49.9180 50.0528 50.5105 50.7330 51.2007 52.3454 52.5318 53.4715 53.8519 54.2199 54.4441 54.8154 55.0292 55.8845 56.9837 57.2709 63.3404 66.1177 66.5960 67.2206 67.3399 67.9811 68.3786 68.7063 69.1910 69.6868 70.0133 70.9544 72.0496 73.1330 73.2326 73.5334 73.9712 74.2686 74.6499 74.8834 75.0411 75.2832 84.9036 87.8220 89.0918 89.2860 270.8741 687.2277 688.8480 692.5816 693.1318 693.3536 693.8452 695.5736 696.2211 696.6102 890.3759 891.5817 899.1898 -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 0.689716 -0.414504 -0.419311 -0.413452 -0.762072 0.476443 0.459247 0.447254 0.451115 -0.927127 0.451023 -0.915296 0.453319 0.454564 0.453025 -0.904374 0.457919 -0.908617 0.450253 -0.924014 0.438968 -0.940285 0.462797 0.443459 -0.920625 0.451189 0.440049 -0.943310 0.446903 0.465746 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 4.3103 9.4145 9.4193 9.4135 8.7621 0.5236 0.5408 0.5527 0.5489 8.9271 0.5490 8.9153 0.5467 0.5454 0.5470 8.9044 0.5421 8.9086 0.5497 8.9240 0.5610 8.9403 0.5372 0.5565 8.9206 0.5488 0.5600 8.9433 0.5531 0.5343 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 0.6897 -0.4145 -0.4193 -0.4135 -0.7621 0.4764 0.4592 0.4473 0.4511 -0.9271 0.4510 -0.9153 0.4533 0.4546 0.4530 -0.9044 0.4579 -0.9086 0.4503 -0.9240 0.4390 -0.9403 0.4628 0.4435 -0.9206 0.4512 0.4400 -0.9433 0.4469 0.4657 3.6792 0.9819 0.9865 0.9842 1.8889 0.7530 0.7831 0.8237 0.8238 1.6264 0.8263 1.6244 0.8217 0.8079 0.7896 1.6322 0.7837 1.6344 0.8245 1.6101 0.8189 1.6027 0.8056 0.8288 1.6168 0.8257 0.8144 1.6097 0.8301 0.8037 3.6792 0.9819 0.9865 0.9842 1.8889 0.7530 0.7831 0.8237 0.8238 1.6264 0.8263 1.6244 0.8217 0.8079 0.7896 1.6322 0.7837 1.6344 0.8245 1.6101 0.8189 1.6027 0.8056 0.8288 1.6168 0.8257 0.8144 1.6097 0.8301 0.8037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9298 0.8430 0.9294 0.8766 0.7448 0.1087 0.1115 0.7606 0.1237 0.6985 0.1513 0.6730 0.6658 0.7178 0.1591 0.6707 0.7647 0.1519 0.7633 0.1335 0.6790 0.1437 0.7431 0.1525 0.6909 0.6963 0.1607 0.6649 0.7506 0.6724 0.6816 0 1 0 2 0 3 0 4 4 5 4 22 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 27 28 27 29 -0.013590836 -1010.058601003214 4.89306 -5.40769 -0.51463 11.18205 -12.65153 -1.46948 -12.04536 12.60408 0.55873 1.65420 4.20465 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:-.6659,-1.2463,.9832;-1.7452,-1.1042,1.8724;.2524,-.1977,1.2358;-.0258,-2.4668,1.2481;-1.088,-1.1428,-.3984;-1.4818,-1.9603,-.7206;1.7474,-2.8367,-.5355;-1.5886,2.4491,1.2892;2.9635,.8391,-.5218;.1112,2.5774,.3734;-.2871,2.5103,-.5228;3.4165,-.5079,.5715;3.1155,-1.2386,-.0104;.2457,1.6566,.6338;2.6983,-.4114,1.2049;-2.4616,2.2041,1.6443;-2.2891,1.3991,2.1432;2.3894,-2.4291,-1.1261;1.8629,-1.7782,-1.6326;2.6064,1.4872,-1.1653;1.996,2.0269,-.6481;-3.0579,.8663,-.7902;-2.4668,.1017,-.6691;-2.9713,1.3526,.0514;-1.0626,2.23,-2.0977;-1.838,1.7661,-1.7114;-.5029,1.5149,-2.4226;.8583,-.3759,-2.2932;1.4298,.3155,-1.8981;.1708,-.5551,-1.626; 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 1073.1902339110 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 1.994e-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 0.039 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:-.6659,-1.2463,.9832;-1.7452,-1.1042,1.8724;.2524,-.1977,1.2358;-.0258,-2.4668,1.2481;-1.088,-1.1428,-.3984;-1.4818,-1.9603,-.7206;1.7474,-2.8367,-.5355;-1.5886,2.4491,1.2892;2.9635,.8391,-.5218;.1112,2.5774,.3734;-.2871,2.5103,-.5228;3.4165,-.5079,.5715;3.1155,-1.2386,-.0104;.2457,1.6566,.6338;2.6983,-.4114,1.2049;-2.4616,2.2041,1.6443;-2.2891,1.3991,2.1432;2.3894,-2.4291,-1.1261;1.8629,-1.7782,-1.6326;2.6064,1.4872,-1.1653;1.996,2.0269,-.6481;-3.0579,.8663,-.7902;-2.4668,.1017,-.6691;-2.9713,1.3526,.0514;-1.0626,2.23,-2.0977;-1.838,1.7661,-1.7114;-.5029,1.5149,-2.4226;.8583,-.3759,-2.2932;1.4298,.3155,-1.8981;.1708,-.5551,-1.626; 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 2168 GEPOL Volume 1391.7669 GEPOL Surface-area 1008.0134 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.15060900 1073.19023391 -2083.34084291 -3553.92857596 1470.58773304 -0.12151447 -2014.07981859 1003.92920959 2.00619705 60.999986806581 60.999986806581 121.999973613163 -64.213333329468 -5.521261841515 -69.734595170983 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 -681.5329 -681.2829 -681.2078 -530.1351 -530.1242 -530.0400 -530.0198 -530.0177 -529.9696 -529.9102 -529.8740 -529.8310 -191.6906 -35.3037 -34.0568 -33.8970 -30.3717 -30.3000 -30.0168 -29.9871 -29.9091 -29.8434 -29.6688 -29.5234 -29.3777 -17.1061 -15.9458 -15.8724 -15.8202 -15.8019 -15.7247 -15.6826 -15.6144 -15.6025 -15.5319 -14.8838 -14.7651 -13.1698 -12.7935 -12.6575 -12.5987 -12.4801 -12.4044 -12.3499 -12.2926 -12.2230 -12.1038 -12.0609 -11.6820 -11.6436 -11.2341 -10.7810 -10.0357 -10.0024 -9.9613 -9.9294 -9.8877 -9.8770 -9.7604 -9.7285 -9.6999 2.5639 3.8116 4.2820 4.4587 5.2744 5.8034 6.1562 6.5279 6.8627 7.3482 8.0627 8.2042 8.4877 8.6870 8.7980 9.0507 9.2626 9.3901 9.5374 9.7443 11.4761 12.8663 13.6430 14.4595 15.3965 22.2672 22.6946 22.9611 23.4449 23.7490 24.1009 24.6670 24.8709 25.1895 25.4851 25.7309 25.9062 26.0318 26.2239 26.3121 26.5919 27.2010 27.2783 27.8269 27.9702 28.0978 28.5605 28.6480 28.9446 29.0035 29.2184 29.6570 30.0301 30.5774 30.9244 30.9622 31.1778 31.2215 31.8018 31.9781 32.3040 32.3703 32.8587 33.0546 33.1478 33.3722 33.9219 34.1178 34.2587 34.8155 35.7673 36.2638 36.3775 36.9045 37.0918 37.5482 37.8370 38.3887 39.0345 39.4185 39.6463 40.2511 40.9050 41.0048 41.7246 43.7722 45.2706 46.3760 46.6409 47.2179 47.9456 48.0767 48.1204 48.2004 48.2953 48.4213 48.4340 48.6761 48.7470 48.7921 48.8532 48.9039 48.9489 49.0207 49.1107 49.3141 49.3257 49.3561 49.3797 49.4410 49.5185 49.7408 49.8229 49.9072 50.0571 50.4963 50.7424 51.1956 52.3529 52.5234 53.4685 53.8568 54.2299 54.4707 54.8208 55.0149 55.8848 56.9980 57.2787 63.3493 66.1216 66.5986 67.2131 67.3461 67.9773 68.3777 68.7044 69.2036 69.6890 70.0097 70.9563 72.0527 73.1481 73.2235 73.5334 73.9538 74.2522 74.6474 74.8889 75.0603 75.2872 84.9047 87.8240 89.0979 89.2952 270.8798 687.2304 688.8516 692.5685 693.1326 693.3562 693.8432 695.5715 696.2082 696.5873 890.3830 891.5798 899.1915 -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 0.689409 -0.414382 -0.419220 -0.413451 -0.762047 0.476423 0.459245 0.447105 0.451000 -0.927144 0.451052 -0.915359 0.453338 0.454583 0.452997 -0.903941 0.458142 -0.908565 0.450205 -0.924336 0.438934 -0.940261 0.462687 0.443552 -0.920579 0.451182 0.440089 -0.943398 0.446947 0.465794 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 4.3106 9.4144 9.4192 9.4135 8.7620 0.5236 0.5408 0.5529 0.5490 8.9271 0.5489 8.9154 0.5467 0.5454 0.5470 8.9039 0.5419 8.9086 0.5498 8.9243 0.5611 8.9403 0.5373 0.5564 8.9206 0.5488 0.5599 8.9434 0.5531 0.5342 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 0.6894 -0.4144 -0.4192 -0.4135 -0.7620 0.4764 0.4592 0.4471 0.4510 -0.9271 0.4511 -0.9154 0.4533 0.4546 0.4530 -0.9039 0.4581 -0.9086 0.4502 -0.9243 0.4389 -0.9403 0.4627 0.4436 -0.9206 0.4512 0.4401 -0.9434 0.4469 0.4658 3.6796 0.9820 0.9866 0.9842 1.8889 0.7531 0.7831 0.8238 0.8240 1.6265 0.8263 1.6243 0.8217 0.8080 0.7897 1.6327 0.7833 1.6344 0.8246 1.6097 0.8192 1.6026 0.8057 0.8287 1.6168 0.8257 0.8143 1.6095 0.8300 0.8037 3.6796 0.9820 0.9866 0.9842 1.8889 0.7531 0.7831 0.8238 0.8240 1.6265 0.8263 1.6243 0.8217 0.8080 0.7897 1.6327 0.7833 1.6344 0.8246 1.6097 0.8192 1.6026 0.8057 0.8287 1.6168 0.8257 0.8143 1.6095 0.8300 0.8037 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9304 0.8427 0.9294 0.8769 0.7448 0.1086 0.1113 0.7606 0.1233 0.6988 0.1512 0.6732 0.6660 0.7174 0.1589 0.6708 0.7647 0.1518 0.7634 0.1336 0.6790 0.1436 0.7426 0.1524 0.6911 0.6962 0.1607 0.6650 0.7508 0.6727 0.6816 0 1 0 2 0 3 0 4 4 5 4 22 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 27 28 27 29 -0.013586993 -1010.058613784815 4.88648 -5.40734 -0.52086 11.17867 -12.64985 -1.47118 -12.05180 12.60725 0.55545 1.65656 4.21064 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:-.6659,-1.2463,.9832;-1.7452,-1.1042,1.8724;.2524,-.1977,1.2358;-.0258,-2.4668,1.2481;-1.088,-1.1428,-.3984;-1.4818,-1.9603,-.7206;1.7474,-2.8367,-.5355;-1.5886,2.4491,1.2892;2.9635,.8391,-.5218;.1112,2.5774,.3734;-.2871,2.5103,-.5228;3.4165,-.5079,.5715;3.1155,-1.2386,-.0104;.2457,1.6566,.6338;2.6983,-.4114,1.2049;-2.4616,2.2041,1.6443;-2.2891,1.3991,2.1432;2.3894,-2.4291,-1.1261;1.8629,-1.7782,-1.6326;2.6064,1.4872,-1.1653;1.996,2.0269,-.6481;-3.0579,.8663,-.7902;-2.4668,.1017,-.6691;-2.9713,1.3526,.0514;-1.0626,2.23,-2.0977;-1.838,1.7661,-1.7114;-.5029,1.5149,-2.4226;.8583,-.3759,-2.2932;1.4298,.3155,-1.8981;.1708,-.5551,-1.626; 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 1073.1902339110 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 1.994e-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 0.013 sec Total time needed 0.026 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:-.6659,-1.2463,.9832;-1.7452,-1.1042,1.8724;.2524,-.1977,1.2358;-.0258,-2.4668,1.2481;-1.088,-1.1428,-.3984;-1.4818,-1.9603,-.7206;1.7474,-2.8367,-.5355;-1.5886,2.4491,1.2892;2.9635,.8391,-.5218;.1112,2.5774,.3734;-.2871,2.5103,-.5228;3.4165,-.5079,.5715;3.1155,-1.2386,-.0104;.2457,1.6566,.6338;2.6983,-.4114,1.2049;-2.4616,2.2041,1.6443;-2.2891,1.3991,2.1432;2.3894,-2.4291,-1.1261;1.8629,-1.7782,-1.6326;2.6064,1.4872,-1.1653;1.996,2.0269,-.6481;-3.0579,.8663,-.7902;-2.4668,.1017,-.6691;-2.9713,1.3526,.0514;-1.0626,2.23,-2.0977;-1.838,1.7661,-1.7114;-.5029,1.5149,-2.4226;.8583,-.3759,-2.2932;1.4298,.3155,-1.8981;.1708,-.5551,-1.626; 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 2168 GEPOL Volume 1391.7669 GEPOL Surface-area 1008.0134 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1010.15060018 1073.19023391 -2083.34083409 -3553.92798267 1470.58714858 -0.12151435 -2014.07914424 1003.92854406 2.00619771 60.999986795172 60.999986795172 121.999973590345 -64.213315783323 -5.521261079575 -69.734576862898 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 -681.5315 -681.2830 -681.2085 -530.1320 -530.1228 -530.0409 -530.0192 -530.0189 -529.9683 -529.9086 -529.8742 -529.8319 -191.6903 -35.3035 -34.0564 -33.8972 -30.3713 -30.2996 -30.0159 -29.9870 -29.9088 -29.8433 -29.6689 -29.5233 -29.3776 -17.1061 -15.9456 -15.8725 -15.8194 -15.8016 -15.7244 -15.6821 -15.6140 -15.6026 -15.5319 -14.8839 -14.7650 -13.1700 -12.7933 -12.6573 -12.5985 -12.4798 -12.4042 -12.3496 -12.2922 -12.2228 -12.1037 -12.0605 -11.6818 -11.6436 -11.2340 -10.7813 -10.0353 -10.0020 -9.9608 -9.9295 -9.8875 -9.8769 -9.7601 -9.7286 -9.6999 2.5639 3.8119 4.2819 4.4590 5.2744 5.8034 6.1566 6.5280 6.8628 7.3483 8.0629 8.2043 8.4878 8.6872 8.7981 9.0507 9.2629 9.3902 9.5374 9.7445 11.4761 12.8663 13.6431 14.4596 15.3966 22.2674 22.6948 22.9612 23.4449 23.7492 24.1011 24.6672 24.8710 25.1896 25.4853 25.7311 25.9065 26.0320 26.2242 26.3123 26.5920 27.2012 27.2785 27.8271 27.9704 28.0980 28.5607 28.6481 28.9448 29.0035 29.2185 29.6573 30.0303 30.5776 30.9246 30.9623 31.1779 31.2219 31.8019 31.9782 32.3040 32.3705 32.8588 33.0547 33.1478 33.3723 33.9219 34.1178 34.2587 34.8157 35.7673 36.2638 36.3775 36.9046 37.0919 37.5484 37.8372 38.3887 39.0346 39.4187 39.6465 40.2512 40.9051 41.0049 41.7247 43.7724 45.2707 46.3761 46.6409 47.2181 47.9457 48.0770 48.1207 48.2008 48.2956 48.4216 48.4343 48.6764 48.7474 48.7923 48.8535 48.9041 48.9489 49.0209 49.1108 49.3143 49.3261 49.3564 49.3799 49.4415 49.5185 49.7410 49.8232 49.9071 50.0570 50.4962 50.7426 51.1955 52.3529 52.5235 53.4686 53.8570 54.2302 54.4708 54.8210 55.0151 55.8850 56.9980 57.2787 63.3493 66.1217 66.5987 67.2135 67.3467 67.9776 68.3779 68.7047 69.2039 69.6889 70.0096 70.9563 72.0528 73.1487 73.2238 73.5336 73.9541 74.2524 74.6477 74.8891 75.0602 75.2872 84.9046 87.8241 89.0980 89.2955 270.8801 687.2313 688.8526 692.5689 693.1334 693.3575 693.8432 695.5711 696.2083 696.5876 890.3838 891.5795 899.1918 -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 0.689420 -0.414388 -0.419206 -0.413455 -0.762067 0.476424 0.459242 0.447074 0.450986 -0.927161 0.451058 -0.915357 0.453334 0.454593 0.452990 -0.903890 0.458150 -0.908543 0.450187 -0.924321 0.438918 -0.940274 0.462689 0.443553 -0.920556 0.451170 0.440086 -0.943403 0.446959 0.465787 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 4.3106 9.4144 9.4192 9.4135 8.7621 0.5236 0.5408 0.5529 0.5490 8.9272 0.5489 8.9154 0.5467 0.5454 0.5470 8.9039 0.5419 8.9085 0.5498 8.9243 0.5611 8.9403 0.5373 0.5564 8.9206 0.5488 0.5599 8.9434 0.5530 0.5342 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 0.6894 -0.4144 -0.4192 -0.4135 -0.7621 0.4764 0.4592 0.4471 0.4510 -0.9272 0.4511 -0.9154 0.4533 0.4546 0.4530 -0.9039 0.4581 -0.9085 0.4502 -0.9243 0.4389 -0.9403 0.4627 0.4436 -0.9206 0.4512 0.4401 -0.9434 0.4470 0.4658 3.6795 0.9820 0.9867 0.9842 1.8888 0.7531 0.7831 0.8239 0.8240 1.6265 0.8263 1.6243 0.8217 0.8080 0.7897 1.6327 0.7833 1.6344 0.8246 1.6097 0.8192 1.6026 0.8057 0.8287 1.6168 0.8257 0.8143 1.6095 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