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:-.9817,-1.6629,.1371;.3005,-1.6444,-.4656;-1.8761,-.9962,-.7183;-1.401,-2.9951,.2727;-.8599,-1.004,1.4248;-1.6258,-1.1514,1.9902;3.3196,-.2411,.3659;-.1698,1.3957,-2.3064;3.0008,-.5278,-1.8181;-1.7502,2.0351,-2.5617;-2.1001,2.1462,-1.6463;1.6532,2.2817,.1265;1.3551,1.8714,-.7126;-2.2268,1.2749,-2.9096;2.277,1.6268,.5085;.7321,1.0294,-2.1487;.581,.1629,-1.7589;3.3192,.3326,1.1548;2.6807,-.0829,1.7687;3.1803,-1.2306,-1.1829;2.3058,-1.5917,-.9912;-.6035,1.8245,1.559;-.6647,.8528,1.5458;.221,2.0246,1.054;-2.7094,2.2676,-.0479;-1.9239,2.1453,.5424;-3.1928,1.4372,.0286;1.4528,-.7038,2.9406;.6634,-.9012,2.3991;1.231,.1287,3.3704; 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 1052.5938929296 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 2.160e-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 0.031 sec Total time needed 0.042 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:-.9817,-1.6629,.1371;.3005,-1.6444,-.4656;-1.8761,-.9962,-.7183;-1.401,-2.9951,.2727;-.8599,-1.004,1.4248;-1.6258,-1.1514,1.9902;3.3196,-.2411,.3659;-.1698,1.3957,-2.3064;3.0008,-.5278,-1.8181;-1.7502,2.0351,-2.5617;-2.1001,2.1462,-1.6463;1.6532,2.2817,.1265;1.3551,1.8714,-.7126;-2.2268,1.2749,-2.9096;2.277,1.6268,.5085;.7321,1.0294,-2.1487;.581,.1629,-1.7589;3.3192,.3326,1.1548;2.6807,-.0829,1.7687;3.1803,-1.2306,-1.1829;2.3058,-1.5917,-.9912;-.6035,1.8245,1.559;-.6647,.8528,1.5458;.221,2.0246,1.054;-2.7094,2.2676,-.0479;-1.9239,2.1453,.5424;-3.1928,1.4372,.0286;1.4528,-.7038,2.9406;.6634,-.9012,2.3991;1.231,.1287,3.3704; 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 2167 GEPOL Volume 1383.9377 GEPOL Surface-area 1036.5632 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1010.14343843 1052.59389293 -2062.73733136 -3514.41314922 1451.67581786 -0.13383870 -2014.10489516 1003.96145673 2.00615759 61.000085445668 61.000085445668 122.000170891336 -64.227160760396 -5.523274387514 -69.750435147910 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 -681.4985 -681.1862 -681.1754 -530.3653 -530.0626 -530.0168 -529.9722 -529.9625 -529.8934 -529.6985 -529.6302 -529.5495 -191.6833 -35.2474 -34.0141 -33.8393 -30.3565 -30.2620 -30.1469 -29.9374 -29.8374 -29.7076 -29.5140 -29.3804 -29.1287 -17.1131 -15.9800 -15.9227 -15.7821 -15.7753 -15.7163 -15.6015 -15.5764 -15.5147 -15.4371 -14.8416 -14.7628 -13.1959 -12.7919 -12.7197 -12.6327 -12.5775 -12.3630 -12.2849 -12.0969 -12.0064 -11.9585 -11.8456 -11.6735 -11.5848 -11.1949 -10.6882 -10.1331 -9.9607 -9.9135 -9.8400 -9.8154 -9.7814 -9.6223 -9.5932 -9.5019 2.7260 3.7678 3.9700 4.9072 5.3381 5.5892 5.9344 6.3025 6.9292 7.3858 7.5390 7.8080 8.1717 8.6500 8.9505 9.4309 9.5427 9.6960 10.1486 10.2135 10.8794 12.8630 13.4171 13.9986 15.3401 22.0111 22.7333 22.8713 23.5326 23.6629 24.3377 24.3981 24.8736 24.9223 25.1251 25.2935 25.6130 25.8465 26.0608 26.4326 26.5122 26.8589 27.3732 27.5911 28.0065 28.0460 28.3837 28.8563 28.9343 29.1468 29.4032 29.7396 30.4367 30.6485 30.8603 31.1365 31.4674 31.6632 31.7591 32.3040 32.5259 32.5987 32.7255 32.8869 33.0941 33.4726 33.5682 33.9081 34.3259 34.5137 35.1269 35.5287 35.6192 35.7226 36.3563 36.6811 37.2286 37.5369 37.7627 37.9474 38.2353 39.6824 41.1421 41.6648 42.5795 43.1806 45.1466 46.3701 46.7309 47.6458 47.9428 48.1172 48.2742 48.3660 48.4378 48.5377 48.5839 48.6302 48.7234 48.7825 48.8199 48.8775 48.8935 49.0049 49.1075 49.1561 49.2187 49.2628 49.3003 49.4191 49.4732 49.5750 49.6605 49.9157 50.3034 50.8317 51.1998 51.4618 51.6580 52.0522 52.7078 52.9843 54.0810 54.2992 54.7180 55.2537 55.9193 56.5823 56.8131 63.1245 65.7840 66.0782 66.4966 67.7830 68.2008 68.3356 69.1090 69.7203 70.4159 70.8716 71.8167 72.3138 72.8054 73.2965 74.5551 74.9043 75.0678 75.4863 75.8515 76.2377 76.4560 84.5662 87.2687 88.8992 89.1342 270.9777 688.7109 688.9643 691.1880 691.4420 694.4031 695.1354 695.9180 696.2869 697.2815 890.2446 891.0150 898.6970 -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 0.690135 -0.420436 -0.418769 -0.413793 -0.758393 0.476638 0.445435 0.456464 0.464941 -0.917453 0.459903 -0.959150 0.445893 0.455954 0.442528 -0.932252 0.452429 -0.950999 0.446569 -0.884671 0.459917 -0.956531 0.458560 0.448547 -0.920836 0.459424 0.454258 -0.912350 0.471864 0.456172 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 4.3099 9.4204 9.4188 9.4138 8.7584 0.5234 0.5546 0.5435 0.5351 8.9175 0.5401 8.9591 0.5541 0.5440 0.5575 8.9323 0.5476 8.9510 0.5534 8.8847 0.5401 8.9565 0.5414 0.5515 8.9208 0.5406 0.5457 8.9123 0.5281 0.5438 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 0.6901 -0.4204 -0.4188 -0.4138 -0.7584 0.4766 0.4454 0.4565 0.4649 -0.9175 0.4599 -0.9591 0.4459 0.4560 0.4425 -0.9323 0.4524 -0.9510 0.4466 -0.8847 0.4599 -0.9565 0.4586 0.4485 -0.9208 0.4594 0.4543 -0.9123 0.4719 0.4562 3.6764 0.9808 0.9757 0.9818 1.8974 0.7523 0.8263 0.8209 0.7724 1.6241 0.8171 1.5763 0.8290 0.7772 0.8351 1.6050 0.8004 1.5822 0.8270 1.6587 0.7946 1.5868 0.8099 0.8315 1.6207 0.8189 0.7810 1.6296 0.7971 0.7786 3.6764 0.9808 0.9757 0.9818 1.8974 0.7523 0.8263 0.8209 0.7724 1.6241 0.8171 1.5763 0.8290 0.7772 0.8351 1.6050 0.8004 1.5822 0.8270 1.6587 0.7946 1.5868 0.8099 0.8315 1.6207 0.8189 0.7810 1.6296 0.7971 0.7786 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8446 0.9287 0.9493 0.8876 0.7431 0.1079 0.1137 0.6933 0.1331 0.1648 0.6557 0.7639 0.6503 0.7756 0.1660 0.6763 0.6740 0.1754 0.1517 0.1607 0.7425 0.6831 0.1439 0.7367 0.6910 0.6559 0.1760 0.6429 0.7736 0.6773 0.7734 0 1 0 2 0 3 0 4 4 5 4 22 4 28 6 17 6 19 7 9 7 15 8 19 9 10 9 13 10 24 11 12 11 14 11 23 12 15 14 17 15 16 17 18 18 27 19 20 21 22 21 23 21 25 24 25 24 26 27 28 27 29 -0.012534463 -1010.054963019038 8.43597 -10.31515 -1.87918 16.77483 -17.90489 -1.13006 1.78116 -1.59239 0.18877 2.20091 5.59426 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:-.985,-1.668,.1377;.2931,-1.6362,-.4729;-1.8918,-1.0163,-.7149;-1.388,-3.0039,.2787;-.864,-1.0039,1.4216;-1.6272,-1.1547,1.9891;3.3187,-.2411,.3675;-.1701,1.3961,-2.3058;3.013,-.5321,-1.8188;-1.7495,2.0351,-2.5609;-2.1001,2.1475,-1.6457;1.655,2.2841,.1253;1.3567,1.8748,-.7141;-2.2264,1.2745,-2.907;2.2764,1.6279,.5081;.7326,1.033,-2.1499;.5836,.1649,-1.762;3.3173,.3337,1.1555;2.6792,-.082,1.7696;3.1812,-1.2342,-1.1815;2.303,-1.5852,-.9943;-.6007,1.8263,1.5566;-.6638,.8553,1.5435;.2228,2.0238,1.0505;-2.7067,2.2709,-.0478;-1.9227,2.1493,.5434;-3.192,1.4436,.0327;1.4506,-.7062,2.9422;.6619,-.8974,2.399;1.2307,.1247,3.3757; 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 1052.1218600650 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 2.156e-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 0.018 sec Total time needed 0.031 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:-.985,-1.668,.1377;.2931,-1.6362,-.4729;-1.8918,-1.0163,-.7149;-1.388,-3.0039,.2787;-.864,-1.0039,1.4216;-1.6272,-1.1547,1.9891;3.3187,-.2411,.3675;-.1701,1.3961,-2.3058;3.013,-.5321,-1.8188;-1.7495,2.0351,-2.5609;-2.1001,2.1475,-1.6457;1.655,2.2841,.1253;1.3567,1.8748,-.7141;-2.2264,1.2745,-2.907;2.2764,1.6279,.5081;.7326,1.033,-2.1499;.5836,.1649,-1.762;3.3173,.3337,1.1555;2.6792,-.082,1.7696;3.1812,-1.2342,-1.1815;2.303,-1.5852,-.9943;-.6007,1.8263,1.5566;-.6638,.8553,1.5435;.2228,2.0238,1.0505;-2.7067,2.2709,-.0478;-1.9227,2.1493,.5434;-3.192,1.4436,.0327;1.4506,-.7062,2.9422;.6619,-.8974,2.399;1.2307,.1247,3.3757; 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 1383.5776 GEPOL Surface-area 1036.8318 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14330474 1052.12186007 -2062.26516481 -3513.46200689 1451.19684208 -0.13404257 -2014.12226738 1003.97896264 2.00613991 61.000084228992 61.000084228992 122.000168457985 -64.229658314336 -5.523417266359 -69.753075580695 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 -681.4987 -681.1759 -681.1635 -530.3520 -530.0616 -530.0120 -529.9705 -529.9501 -529.8879 -529.6946 -529.6389 -529.5489 -191.6689 -35.2483 -34.0127 -33.8344 -30.3663 -30.2680 -30.1515 -29.9431 -29.8416 -29.7123 -29.5180 -29.3875 -29.1327 -17.1124 -15.9880 -15.9233 -15.7820 -15.7727 -15.7234 -15.6039 -15.5793 -15.5187 -15.4413 -14.8397 -14.7629 -13.1934 -12.7942 -12.7208 -12.6334 -12.5747 -12.3636 -12.2877 -12.0983 -12.0069 -11.9568 -11.8446 -11.6732 -11.5846 -11.1876 -10.6909 -10.1347 -9.9632 -9.9144 -9.8406 -9.8141 -9.7798 -9.6222 -9.5974 -9.5032 2.7278 3.7713 3.9696 4.9107 5.3418 5.5946 5.9385 6.3071 6.9400 7.3948 7.5434 7.8063 8.1786 8.6610 8.9473 9.4334 9.5438 9.7022 10.1611 10.2248 10.8708 12.8829 13.4318 13.9985 15.3494 22.0055 22.7368 22.8775 23.5340 23.6648 24.3379 24.3980 24.8846 24.9275 25.1323 25.2950 25.6144 25.8563 26.0700 26.4414 26.5190 26.8724 27.3858 27.5992 28.0149 28.0552 28.3880 28.8607 28.9440 29.1499 29.4028 29.7385 30.4368 30.6458 30.8676 31.1440 31.4743 31.6426 31.7510 32.3050 32.5138 32.6007 32.7347 32.8880 33.0842 33.4639 33.5514 33.8911 34.3046 34.5028 35.1093 35.5040 35.6157 35.7192 36.3473 36.6896 37.2125 37.5372 37.7478 37.9628 38.2280 39.6856 41.1523 41.6729 42.6016 43.2254 45.1557 46.4159 46.7742 47.6502 47.9460 48.1207 48.2724 48.3610 48.4391 48.5351 48.5808 48.6266 48.7209 48.7820 48.8181 48.8756 48.8914 49.0082 49.1051 49.1552 49.2255 49.2668 49.3161 49.4275 49.4734 49.5751 49.6591 49.9190 50.3116 50.8160 51.2016 51.4475 51.6576 52.0427 52.7182 53.0065 54.0738 54.2997 54.7159 55.2575 55.9262 56.5954 56.8387 63.1847 65.7945 66.1291 66.5414 67.8123 68.2138 68.3427 69.1404 69.7309 70.4174 70.8675 71.8440 72.3209 72.8554 73.3139 74.5680 74.9031 75.0560 75.5010 75.8791 76.2576 76.4975 84.5914 87.2685 88.9312 89.1782 271.0258 688.7285 688.9775 691.1963 691.4516 694.3997 695.1305 695.9266 696.2841 697.2871 890.2562 891.0352 898.6947 -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 0.688160 -0.420327 -0.418248 -0.413531 -0.757617 0.476536 0.445410 0.456480 0.464938 -0.917517 0.459991 -0.959187 0.445944 0.455912 0.442631 -0.932432 0.452115 -0.950618 0.446571 -0.884512 0.459798 -0.956353 0.458362 0.448539 -0.920635 0.459507 0.454294 -0.912104 0.471632 0.456261 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 4.3118 9.4203 9.4182 9.4135 8.7576 0.5235 0.5546 0.5435 0.5351 8.9175 0.5400 8.9592 0.5541 0.5441 0.5574 8.9324 0.5479 8.9506 0.5534 8.8845 0.5402 8.9564 0.5416 0.5515 8.9206 0.5405 0.5457 8.9121 0.5284 0.5437 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 0.6882 -0.4203 -0.4182 -0.4135 -0.7576 0.4765 0.4454 0.4565 0.4649 -0.9175 0.4600 -0.9592 0.4459 0.4559 0.4426 -0.9324 0.4521 -0.9506 0.4466 -0.8845 0.4598 -0.9564 0.4584 0.4485 -0.9206 0.4595 0.4543 -0.9121 0.4716 0.4563 3.6789 0.9809 0.9761 0.9819 1.8981 0.7523 0.8263 0.8210 0.7723 1.6241 0.8169 1.5763 0.8290 0.7771 0.8350 1.6046 0.8008 1.5827 0.8270 1.6587 0.7947 1.5868 0.8100 0.8316 1.6210 0.8189 0.7808 1.6297 0.7973 0.7784 3.6789 0.9809 0.9761 0.9819 1.8981 0.7523 0.8263 0.8210 0.7723 1.6241 0.8169 1.5763 0.8290 0.7771 0.8350 1.6046 0.8008 1.5827 0.8270 1.6587 0.7947 1.5868 0.8100 0.8316 1.6210 0.8189 0.7808 1.6297 0.7973 0.7784 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.8443 0.9302 0.9495 0.8893 0.7432 0.1073 0.1132 0.6936 0.1328 0.1649 0.6558 0.7642 0.6501 0.7757 0.1661 0.6762 0.6740 0.1757 0.1517 0.1606 0.7426 0.6834 0.1436 0.7369 0.6917 0.6558 0.1759 0.6431 0.7737 0.6780 0.7735 0 1 0 2 0 3 0 4 4 5 4 22 4 28 6 17 6 19 7 9 7 15 8 19 9 10 9 13 10 24 11 12 11 14 11 23 12 15 14 17 15 16 17 18 18 27 19 20 21 22 21 23 21 25 24 25 24 26 27 28 27 29 -0.012517611 -1010.054969876062 8.47005 -10.33776 -1.86771 16.83397 -17.94897 -1.11500 1.77989 -1.58247 0.19743 2.18416 5.55170 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:-.985,-1.668,.1377;.2931,-1.6362,-.4729;-1.8918,-1.0163,-.7149;-1.388,-3.0039,.2787;-.864,-1.0039,1.4216;-1.6272,-1.1547,1.9891;3.3187,-.2411,.3675;-.1701,1.3961,-2.3058;3.013,-.5321,-1.8188;-1.7495,2.0351,-2.5609;-2.1001,2.1475,-1.6457;1.655,2.2841,.1253;1.3567,1.8748,-.7141;-2.2264,1.2745,-2.907;2.2764,1.6279,.5081;.7326,1.033,-2.1499;.5836,.1649,-1.762;3.3173,.3337,1.1555;2.6792,-.082,1.7696;3.1812,-1.2342,-1.1815;2.303,-1.5852,-.9943;-.6007,1.8263,1.5566;-.6638,.8553,1.5435;.2228,2.0238,1.0505;-2.7067,2.2709,-.0478;-1.9227,2.1493,.5434;-3.192,1.4436,.0327;1.4506,-.7062,2.9422;.6619,-.8974,2.399;1.2307,.1247,3.3757; 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 1052.1218600650 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 2.156e-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 0.027 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:-.985,-1.668,.1377;.2931,-1.6362,-.4729;-1.8918,-1.0163,-.7149;-1.388,-3.0039,.2787;-.864,-1.0039,1.4216;-1.6272,-1.1547,1.9891;3.3187,-.2411,.3675;-.1701,1.3961,-2.3058;3.013,-.5321,-1.8188;-1.7495,2.0351,-2.5609;-2.1001,2.1475,-1.6457;1.655,2.2841,.1253;1.3567,1.8748,-.7141;-2.2264,1.2745,-2.907;2.2764,1.6279,.5081;.7326,1.033,-2.1499;.5836,.1649,-1.762;3.3173,.3337,1.1555;2.6792,-.082,1.7696;3.1812,-1.2342,-1.1815;2.303,-1.5852,-.9943;-.6007,1.8263,1.5566;-.6638,.8553,1.5435;.2228,2.0238,1.0505;-2.7067,2.2709,-.0478;-1.9227,2.1493,.5434;-3.192,1.4436,.0327;1.4506,-.7062,2.9422;.6619,-.8974,2.399;1.2307,.1247,3.3757; 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 1383.5776 GEPOL Surface-area 1036.8318 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14334478 1052.12186007 -2062.26520485 -3513.46441618 1451.19921133 -0.13404404 -2014.12481169 1003.98146690 2.00613744 61.000084226133 61.000084226133 122.000168452266 -64.229731619523 -5.523420173963 -69.753151793485 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 -681.5006 -681.1750 -681.1607 -530.3600 -530.0630 -530.0155 -529.9692 -529.9591 -529.8870 -529.6984 -529.6419 -529.5491 -191.6709 -35.2485 -34.0130 -33.8338 -30.3687 -30.2691 -30.1522 -29.9442 -29.8419 -29.7136 -29.5185 -29.3888 -29.1333 -17.1131 -15.9899 -15.9240 -15.7823 -15.7725 -15.7251 -15.6045 -15.5802 -15.5192 -15.4415 -14.8396 -14.7634 -13.1940 -12.7943 -12.7221 -12.6342 -12.5750 -12.3641 -12.2890 -12.0986 -12.0079 -11.9575 -11.8448 -11.6736 -11.5848 -11.1873 -10.6917 -10.1372 -9.9638 -9.9154 -9.8415 -9.8148 -9.7802 -9.6237 -9.5984 -9.5035 2.7274 3.7707 3.9694 4.9103 5.3413 5.5943 5.9380 6.3067 6.9395 7.3946 7.5430 7.8060 8.1781 8.6606 8.9469 9.4330 9.5434 9.7017 10.1606 10.2244 10.8704 12.8818 13.4310 13.9979 15.3488 22.0051 22.7366 22.8768 23.5338 23.6645 24.3374 24.3976 24.8842 24.9270 25.1314 25.2946 25.6138 25.8559 26.0695 26.4400 26.5184 26.8720 27.3853 27.5987 28.0141 28.0546 28.3872 28.8600 28.9435 29.1494 29.4024 29.7381 30.4365 30.6444 30.8671 31.1430 31.4735 31.6419 31.7506 32.3047 32.5133 32.6001 32.7343 32.8876 33.0837 33.4634 33.5508 33.8906 34.3045 34.5024 35.1094 35.5036 35.6158 35.7191 36.3468 36.6894 37.2119 37.5368 37.7469 37.9628 38.2275 39.6850 41.1519 41.6725 42.6009 43.2251 45.1553 46.4156 46.7739 47.6494 47.9444 48.1202 48.2715 48.3597 48.4389 48.5345 48.5806 48.6247 48.7204 48.7816 48.8176 48.8752 48.8901 49.0079 49.1045 49.1544 49.2246 49.2666 49.3154 49.4263 49.4727 49.5741 49.6586 49.9179 50.3114 50.8154 51.2011 51.4467 51.6574 52.0424 52.7176 53.0056 54.0725 54.2996 54.7154 55.2569 55.9257 56.5948 56.8382 63.1836 65.7937 66.1274 66.5406 67.8115 68.2130 68.3423 69.1398 69.7305 70.4168 70.8667 71.8433 72.3204 72.8537 73.3130 74.5673 74.9027 75.0554 75.5007 75.8783 76.2576 76.4965 84.5904 87.2681 88.9305 89.1777 271.0242 688.7248 688.9746 691.1933 691.4492 694.3968 695.1281 695.9257 696.2813 697.2853 890.2558 891.0364 898.6953 -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 0.688115 -0.420332 -0.418210 -0.413512 -0.757656 0.476556 0.445430 0.456476 0.464991 -0.917497 0.459996 -0.959188 0.445944 0.455904 0.442637 -0.932419 0.452108 -0.950648 0.446585 -0.884614 0.459836 -0.956392 0.458384 0.448557 -0.920749 0.459554 0.454349 -0.912117 0.471640 0.456272 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 4.3119 9.4203 9.4182 9.4135 8.7577 0.5234 0.5546 0.5435 0.5350 8.9175 0.5400 8.9592 0.5541 0.5441 0.5574 8.9324 0.5479 8.9506 0.5534 8.8846 0.5402 8.9564 0.5416 0.5514 8.9207 0.5404 0.5457 8.9121 0.5284 0.5437 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 0.6881 -0.4203 -0.4182 -0.4135 -0.7577 0.4766 0.4454 0.4565 0.4650 -0.9175 0.4600 -0.9592 0.4459 0.4559 0.4426 -0.9324 0.4521 -0.9506 0.4466 -0.8846 0.4598 -0.9564 0.4584 0.4486 -0.9207 0.4596 0.4543 -0.9121 0.4716 0.4563 3.6790 0.9809 0.9762 0.9820 1.8981 0.7523 0.8263 0.8210 0.7722 1.6241 0.8169 1.5763 0.8290 0.7772 0.8350 1.6046 0.8008 1.5826 0.8270 1.6586 0.7947 1.5868 0.8100 0.8316 1.6208 0.8189 0.7808 1.6297 0.7973 0.7784 3.6790 0.9809 0.9762 0.9820 1.8981 0.7523 0.8263 0.8210 0.7722 1.6241 0.8169 1.5763 0.8290 0.7772 0.8350 1.6046 0.8008 1.5826 0.8270 1.6586 0.7947 1.5868 0.8100 0.8316 1.6208 0.8189 0.7808 1.6297 0.7973 0.7784 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8443 0.9302 0.9495 0.8893 0.7432 0.1073 0.1132 0.6936 0.1328 0.1650 0.6558 0.7642 0.6501 0.7757 0.1661 0.6762 0.6740 0.1757 0.1517 0.1606 0.7426 0.6834 0.1436 0.7368 0.6917 0.6558 0.1759 0.6431 0.7736 0.6780 0.7735 0 1 0 2 0 3 0 4 4 5 4 22 4 28 6 17 6 19 7 9 7 15 8 19 9 10 9 13 10 24 11 12 11 14 11 23 12 15 14 17 15 16 17 18 18 27 19 20 21 22 21 23 21 25 24 25 24 26 27 28 27 29 -0.012517611 -1010.055009920021 8.47005 -10.33786 -1.86781 16.83397 -17.94901 -1.11504 1.77989 -1.58254 0.19735 2.18426 5.55195