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 B F F F O H H H H O H O H H 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 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:-.6408,-1.4897,.1814;.1405,-2.6157,.4011;-.2319,-.8906,-1.0282;-1.9847,-1.8202,.1026;-.4537,-.5591,1.3296;.4429,.007,1.3838;-1.256,.0435,1.5913;2.0907,1.8218,-1.1333;-3.652,.5063,-.694;-2.3701,.9138,1.9922;-2.837,1.1206,1.1398;1.6283,.752,1.5028;1.6105,1.4455,.7927;-2.988,.3767,2.5006;2.3297,.132,1.2192;1.6389,2.4721,-.5567;.7162,2.4403,-.8618;-3.4544,1.3946,-.3906;-2.6332,1.6347,-.8635;-.9862,1.8718,-1.5638;-.7075,.9467,-1.5067;-1.0185,2.0616,-2.5076;2.7562,.3707,-1.997;1.9198,-.0305,-2.2486;3.0497,-.1574,-1.234;3.3427,-1.0968,.3419;2.8109,-1.9023,.354;4.2123,-1.3615,.6675; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 940.6842771367 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 1.903e-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 0.015 sec Total time needed 0.030 sec 0 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" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:-.6408,-1.4897,.1814;.1405,-2.6157,.4011;-.2319,-.8906,-1.0282;-1.9847,-1.8202,.1026;-.4537,-.5591,1.3296;.4429,.007,1.3838;-1.256,.0435,1.5913;2.0907,1.8218,-1.1333;-3.652,.5063,-.694;-2.3701,.9138,1.9922;-2.837,1.1206,1.1398;1.6283,.752,1.5028;1.6105,1.4455,.7927;-2.988,.3767,2.5006;2.3297,.132,1.2192;1.6389,2.4721,-.5567;.7162,2.4403,-.8618;-3.4544,1.3946,-.3906;-2.6332,1.6347,-.8635;-.9862,1.8718,-1.5638;-.7075,.9467,-1.5067;-1.0185,2.0616,-2.5076;2.7562,.3707,-1.997;1.9198,-.0305,-2.2486;3.0497,-.1574,-1.234;3.3427,-1.0968,.3419;2.8109,-1.9023,.354;4.2123,-1.3615,.6675; 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 1995 GEPOL Volume 1271.9710 GEPOL Surface-area 941.1607 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -934.31307069 940.68427714 -1874.99734783 -3168.95964859 1293.96230076 -0.08351550 -1862.83856102 928.52549032 2.00623309 55.999904833897 55.999904833897 111.999809667795 -59.251783049356 -5.081815250541 -64.333598299897 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.8223 -681.6162 -681.5540 -530.9270 -530.8860 -530.7648 -530.5219 -530.3682 -530.2963 -530.1769 -529.9691 -192.2351 -35.6995 -34.4075 -34.3353 -31.3086 -30.8208 -30.7621 -30.5419 -30.2388 -30.1479 -29.9950 -29.6668 -17.7040 -17.2254 -16.5217 -16.4780 -16.2995 -16.1021 -16.0780 -15.9624 -15.9412 -15.6873 -15.3086 -15.0215 -13.5729 -13.2890 -13.0339 -13.0122 -12.8619 -12.6592 -12.5165 -12.3371 -12.2667 -12.1294 -11.9323 -11.8059 -11.5442 -11.1767 -10.6256 -10.4923 -10.4206 -10.2109 -10.1551 -10.0672 -9.8656 2.6216 3.3451 4.0945 4.9684 5.1306 5.6238 5.7073 6.4472 7.0114 7.0523 7.6351 8.0189 8.0489 8.3621 8.6368 9.0125 9.3227 9.4724 10.3642 10.7181 11.8190 13.1158 14.1562 14.9033 21.4612 22.3209 22.6907 22.9719 23.4965 23.6257 24.0352 24.4128 24.4311 24.9360 25.3818 25.7033 25.7946 26.1258 26.7294 26.8373 27.1267 27.4905 27.6465 28.3435 28.6625 28.8086 29.0638 29.4985 29.8033 29.9984 30.3992 30.7663 30.8952 31.4140 31.7330 31.8780 32.3324 32.3932 32.5885 32.8128 32.8515 33.3148 33.5690 33.6702 34.0513 34.4657 34.8328 35.3178 35.6671 35.7802 36.5337 36.5983 37.1517 37.4232 37.8370 38.1357 38.4739 39.4167 40.3107 41.6056 42.5388 44.9487 45.9163 46.0270 46.6173 47.6070 47.7087 47.8851 48.0139 48.0682 48.1071 48.1504 48.2505 48.2954 48.3188 48.4782 48.4958 48.6164 48.6902 48.8671 48.9151 49.0747 49.1310 49.1469 49.3251 49.5934 50.2455 50.8833 51.3655 51.8915 52.1619 52.5173 53.2144 53.5153 53.8906 54.2955 55.3497 55.9765 56.6983 60.7819 64.9242 66.3656 66.8971 67.1245 67.5196 68.0870 69.2283 69.2869 69.7850 70.1762 70.7616 72.6471 73.1611 73.6500 73.8696 74.6069 75.1413 75.6355 77.8094 81.3649 82.7867 88.0565 88.8288 89.1337 270.3708 686.4905 688.9268 691.4234 692.5269 693.5791 695.5045 696.7297 699.2637 890.2871 891.3355 899.1103 -0.0000000 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.711816 -0.391902 -0.410283 -0.394742 -0.824811 0.526325 0.524206 0.450951 0.464397 -0.905197 0.475814 -0.935134 0.466761 0.473990 0.471449 -0.931703 0.453136 -0.901367 0.467361 -0.873792 0.478328 0.478319 -0.904865 0.455525 0.462080 -0.854013 0.482128 0.485221 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2882 9.3919 9.4103 9.3947 8.8248 0.4737 0.4758 0.5490 0.5356 8.9052 0.5242 8.9351 0.5332 0.5260 0.5286 8.9317 0.5469 8.9014 0.5326 8.8738 0.5217 0.5217 8.9049 0.5445 0.5379 8.8540 0.5179 0.5148 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7118 -0.3919 -0.4103 -0.3947 -0.8248 0.5263 0.5242 0.4510 0.4644 -0.9052 0.4758 -0.9351 0.4668 0.4740 0.4714 -0.9317 0.4531 -0.9014 0.4674 -0.8738 0.4783 0.4783 -0.9049 0.4555 0.4621 -0.8540 0.4821 0.4852 3.6517 1.0069 1.0007 1.0045 1.7978 0.7407 0.7466 0.8220 0.7713 1.6661 0.8003 1.6374 0.8136 0.7607 0.7981 1.6188 0.8124 1.6547 0.8023 1.7184 0.7802 0.7568 1.6373 0.7837 0.8056 1.7436 0.7555 0.7500 3.6517 1.0069 1.0007 1.0045 1.7978 0.7407 0.7466 0.8220 0.7713 1.6661 0.8003 1.6374 0.8136 0.7607 0.7981 1.6188 0.8124 1.6547 0.8023 1.7184 0.7802 0.7568 1.6373 0.7837 0.8056 1.7436 0.7555 0.7500 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9668 0.8707 0.9641 0.7789 0.4624 0.4982 0.2721 0.2414 0.6795 0.1420 0.7661 0.6221 0.7596 0.1766 0.6278 0.6746 0.1842 0.1210 0.7091 0.1043 0.6747 0.1284 0.6940 0.7568 0.7684 0.6956 0.1086 0.7423 0.7482 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 7 22 8 17 9 10 9 13 10 17 11 12 11 14 12 15 14 25 15 16 16 19 17 18 18 19 19 20 19 21 22 23 22 24 24 25 25 26 25 27 -0.011664516 -934.229669967303 6.74852 -6.20524 0.54328 15.23547 -15.95366 -0.71819 -1.01661 0.06527 -0.95134 1.30996 3.32965 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 B F F F O H H H H O H O H H 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 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:-.6427,-1.4952,.1843;.1372,-2.6225,.4091;-.2332,-.8999,-1.0269;-1.9876,-1.823,.105;-.4552,-.5592,1.3285;.4429,.0048,1.3831;-1.257,.044,1.59;2.1016,1.8265,-1.1304;-3.6631,.5131,-.6951;-2.3724,.9134,1.9926;-2.8377,1.1259,1.141;1.6283,.7493,1.5023;1.6118,1.4441,.793;-2.9922,.3744,2.4967;2.329,.1286,1.2172;1.642,2.4732,-.5553;.7217,2.4367,-.8663;-3.4562,1.4024,-.39;-2.633,1.6341,-.8651;-.9855,1.8711,-1.5613;-.7108,.9449,-1.5037;-1.0215,2.0581,-2.5059;2.76,.3749,-2.0016;1.9204,-.0234,-2.2514;3.0519,-.1555,-1.2389;3.3424,-1.0963,.3422;2.8215,-1.9069,.3529;4.2129,-1.3496,.6686; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 939.9930810830 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 1.904e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.026 sec 0 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" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:-.6427,-1.4952,.1843;.1372,-2.6225,.4091;-.2332,-.8999,-1.0269;-1.9876,-1.823,.105;-.4552,-.5592,1.3285;.4429,.0048,1.3831;-1.257,.044,1.59;2.1016,1.8265,-1.1304;-3.6631,.5131,-.6951;-2.3724,.9134,1.9926;-2.8377,1.1259,1.141;1.6283,.7493,1.5023;1.6118,1.4441,.793;-2.9922,.3744,2.4967;2.329,.1286,1.2172;1.642,2.4732,-.5553;.7217,2.4367,-.8663;-3.4562,1.4024,-.39;-2.633,1.6341,-.8651;-.9855,1.8711,-1.5613;-.7108,.9449,-1.5037;-1.0215,2.0581,-2.5059;2.76,.3749,-2.0016;1.9204,-.0234,-2.2514;3.0519,-.1555,-1.2389;3.3424,-1.0963,.3422;2.8215,-1.9069,.3529;4.2129,-1.3496,.6686; 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 1996 GEPOL Volume 1272.7589 GEPOL Surface-area 942.7658 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -934.31290546 939.99308108 -1874.30598655 -3167.59806453 1293.29207798 -0.08383029 -1862.82991840 928.51701294 2.00624210 55.999900237948 55.999900237948 111.999800475897 -59.250729388819 -5.081590790274 -64.332320179093 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.8146 -681.6139 -681.5555 -530.9264 -530.8553 -530.7685 -530.5201 -530.3686 -530.3204 -530.1863 -529.9767 -192.2385 -35.6909 -34.3995 -34.3310 -31.3047 -30.8301 -30.7615 -30.5392 -30.2370 -30.1391 -29.9866 -29.6670 -17.7010 -17.2252 -16.5148 -16.4855 -16.2941 -16.1016 -16.0636 -15.9499 -15.9312 -15.6864 -15.3032 -15.0163 -13.5730 -13.2864 -13.0294 -13.0088 -12.8582 -12.6596 -12.5153 -12.3362 -12.2682 -12.1289 -11.9327 -11.8066 -11.5420 -11.1695 -10.6227 -10.4932 -10.4250 -10.2102 -10.1525 -10.0682 -9.8672 2.6191 3.3444 4.0893 4.9620 5.1231 5.6225 5.7194 6.4300 7.0051 7.0466 7.6333 8.0070 8.0177 8.3483 8.6344 8.9996 9.3256 9.4636 10.3578 10.7242 11.8136 13.1078 14.1360 14.8903 21.4537 22.3193 22.6981 22.9746 23.4880 23.6259 24.0303 24.4016 24.4237 24.9382 25.3925 25.7062 25.7894 26.1335 26.7411 26.8302 27.1516 27.4925 27.6628 28.3444 28.6488 28.8147 29.0767 29.4991 29.7992 30.0047 30.3924 30.7626 30.9079 31.4190 31.7174 31.8702 32.3258 32.3804 32.5832 32.7974 32.8361 33.3076 33.5530 33.6538 34.0427 34.4664 34.8314 35.3127 35.6487 35.7470 36.5100 36.5837 37.1291 37.4112 37.8410 38.0853 38.4502 39.4113 40.3145 41.6093 42.5609 44.9562 45.9138 45.9956 46.6123 47.6064 47.7019 47.8903 48.0116 48.0673 48.1014 48.1479 48.2508 48.2929 48.3186 48.4787 48.5006 48.6175 48.6922 48.8628 48.9148 49.0560 49.1314 49.1396 49.3229 49.5876 50.2438 50.8745 51.3664 51.8774 52.1618 52.5130 53.2106 53.5027 53.8771 54.2894 55.3433 55.9561 56.6949 60.7621 64.9854 66.3303 66.8687 67.0829 67.4670 68.0218 69.2158 69.2552 69.7717 70.1720 70.7843 72.7192 73.1255 73.6099 73.8079 74.5548 75.1201 75.6248 77.8070 81.3649 82.7619 88.0426 88.8076 89.1105 270.3467 686.4969 688.9081 691.4064 692.5121 693.5594 695.4854 696.7163 699.2539 890.2803 891.3070 899.0961 0.0000000 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.712841 -0.392633 -0.410473 -0.395166 -0.825105 0.526373 0.524193 0.450989 0.464434 -0.905074 0.475687 -0.935459 0.466674 0.473939 0.471629 -0.931524 0.453033 -0.901737 0.467352 -0.873298 0.478328 0.478423 -0.904598 0.455581 0.461972 -0.853466 0.482115 0.484969 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2872 9.3926 9.4105 9.3952 8.8251 0.4736 0.4758 0.5490 0.5356 8.9051 0.5243 8.9355 0.5333 0.5261 0.5284 8.9315 0.5470 8.9017 0.5326 8.8733 0.5217 0.5216 8.9046 0.5444 0.5380 8.8535 0.5179 0.5150 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7128 -0.3926 -0.4105 -0.3952 -0.8251 0.5264 0.5242 0.4510 0.4644 -0.9051 0.4757 -0.9355 0.4667 0.4739 0.4716 -0.9315 0.4530 -0.9017 0.4674 -0.8733 0.4783 0.4784 -0.9046 0.4556 0.4620 -0.8535 0.4821 0.4850 3.6506 1.0062 1.0002 1.0040 1.7974 0.7407 0.7467 0.8218 0.7712 1.6662 0.8005 1.6371 0.8136 0.7608 0.7980 1.6190 0.8125 1.6541 0.8022 1.7191 0.7800 0.7567 1.6375 0.7836 0.8054 1.7442 0.7553 0.7502 3.6506 1.0062 1.0002 1.0040 1.7974 0.7407 0.7467 0.8218 0.7712 1.6662 0.8005 1.6371 0.8136 0.7608 0.7980 1.6190 0.8125 1.6541 0.8022 1.7191 0.7800 0.7567 1.6375 0.7836 0.8054 1.7442 0.7553 0.7502 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.9663 0.8714 0.9638 0.7784 0.4621 0.4985 0.2722 0.2411 0.6798 0.1417 0.7663 0.6226 0.7597 0.1764 0.6280 0.6739 0.1840 0.1216 0.7092 0.1043 0.6743 0.1287 0.6946 0.7567 0.7685 0.6962 0.1080 0.7427 0.7485 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 7 22 8 17 9 10 9 13 10 17 11 12 11 14 12 15 14 25 15 16 16 19 17 18 18 19 19 20 19 21 22 23 22 24 24 25 25 26 25 27 -0.011646653 -934.229689503578 6.77135 -6.21704 0.55431 15.28484 -15.99704 -0.71220 -1.05482 0.08599 -0.96884 1.32406 3.36549 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 B F F F O H H H H O H O H H 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 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:-.6427,-1.4952,.1843;.1372,-2.6225,.4091;-.2332,-.8999,-1.0269;-1.9876,-1.823,.105;-.4552,-.5592,1.3285;.4429,.0048,1.3831;-1.257,.044,1.59;2.1016,1.8265,-1.1304;-3.6631,.5131,-.6951;-2.3724,.9134,1.9926;-2.8377,1.1259,1.141;1.6283,.7493,1.5023;1.6118,1.4441,.793;-2.9922,.3744,2.4967;2.329,.1286,1.2172;1.642,2.4732,-.5553;.7217,2.4367,-.8663;-3.4562,1.4024,-.39;-2.633,1.6341,-.8651;-.9855,1.8711,-1.5613;-.7108,.9449,-1.5037;-1.0215,2.0581,-2.5059;2.76,.3749,-2.0016;1.9204,-.0234,-2.2514;3.0519,-.1555,-1.2389;3.3424,-1.0963,.3422;2.8215,-1.9069,.3529;4.2129,-1.3496,.6686; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 939.9930810830 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 1.904e-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 0.026 sec Total time needed 0.040 sec 0 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" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:-.6427,-1.4952,.1843;.1372,-2.6225,.4091;-.2332,-.8999,-1.0269;-1.9876,-1.823,.105;-.4552,-.5592,1.3285;.4429,.0048,1.3831;-1.257,.044,1.59;2.1016,1.8265,-1.1304;-3.6631,.5131,-.6951;-2.3724,.9134,1.9926;-2.8377,1.1259,1.141;1.6283,.7493,1.5023;1.6118,1.4441,.793;-2.9922,.3744,2.4967;2.329,.1286,1.2172;1.642,2.4732,-.5553;.7217,2.4367,-.8663;-3.4562,1.4024,-.39;-2.633,1.6341,-.8651;-.9855,1.8711,-1.5613;-.7108,.9449,-1.5037;-1.0215,2.0581,-2.5059;2.76,.3749,-2.0016;1.9204,-.0234,-2.2514;3.0519,-.1555,-1.2389;3.3424,-1.0963,.3422;2.8215,-1.9069,.3529;4.2129,-1.3496,.6686; 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 1996 GEPOL Volume 1272.7589 GEPOL Surface-area 942.7658 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -934.31285976 939.99308108 -1874.30594084 -3167.59569358 1293.28975275 -0.08382787 -1862.82692368 928.51406392 2.00624524 55.999900241753 55.999900241753 111.999800483506 -59.250646198650 -5.081588005086 -64.332234203736 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.8097 -681.6132 -681.5539 -530.9277 -530.8670 -530.7654 -530.5230 -530.3646 -530.2996 -530.1759 -529.9794 -192.2379 -35.6899 -34.3983 -34.3301 -31.3049 -30.8331 -30.7598 -30.5389 -30.2358 -30.1355 -29.9839 -29.6669 -17.7007 -17.2253 -16.5144 -16.4881 -16.2940 -16.1010 -16.0609 -15.9473 -15.9290 -15.6866 -15.3023 -15.0156 -13.5731 -13.2864 -13.0279 -13.0070 -12.8573 -12.6594 -12.5144 -12.3352 -12.2664 -12.1278 -11.9315 -11.8060 -11.5411 -11.1693 -10.6260 -10.4935 -10.4235 -10.2082 -10.1481 -10.0659 -9.8672 2.6193 3.3445 4.0895 4.9624 5.1239 5.6226 5.7187 6.4301 7.0053 7.0468 7.6335 8.0075 8.0188 8.3493 8.6348 8.9999 9.3262 9.4641 10.3580 10.7246 11.8138 13.1082 14.1364 14.8908 21.4538 22.3200 22.6984 22.9750 23.4883 23.6261 24.0300 24.4024 24.4245 24.9389 25.3931 25.7071 25.7901 26.1341 26.7423 26.8322 27.1512 27.4934 27.6632 28.3448 28.6500 28.8152 29.0768 29.4978 29.7989 30.0053 30.3939 30.7627 30.9084 31.4198 31.7185 31.8711 32.3264 32.3802 32.5832 32.7982 32.8368 33.3082 33.5535 33.6544 34.0437 34.4665 34.8320 35.3132 35.6495 35.7478 36.5105 36.5841 37.1297 37.4115 37.8415 38.0861 38.4507 39.4118 40.3149 41.6094 42.5617 44.9567 45.9144 45.9960 46.6124 47.6068 47.7029 47.8933 48.0103 48.0672 48.0997 48.1490 48.2509 48.2932 48.3189 48.4792 48.5036 48.6189 48.6942 48.8634 48.9161 49.0570 49.1325 49.1419 49.3234 49.5878 50.2442 50.8751 51.3672 51.8782 52.1616 52.5127 53.2121 53.5034 53.8776 54.2895 55.3436 55.9568 56.6952 60.7622 64.9829 66.3307 66.8701 67.0837 67.4685 68.0243 69.2163 69.2555 69.7721 70.1723 70.7847 72.7169 73.1262 73.6116 73.8112 74.5551 75.1209 75.6254 77.8069 81.3649 82.7620 88.0434 88.8081 89.1112 270.3472 686.4958 688.9133 691.4080 692.5115 693.5648 695.4913 696.7171 699.2536 890.2834 891.3080 899.0982 -0.0000000 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.712812 -0.392625 -0.410436 -0.395167 -0.825130 0.526370 0.524200 0.450992 0.464307 -0.905127 0.475675 -0.935399 0.466658 0.473953 0.471624 -0.931567 0.453041 -0.901462 0.467248 -0.873266 0.478311 0.478408 -0.904457 0.455522 0.461929 -0.853633 0.482176 0.485042 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2872 9.3926 9.4104 9.3952 8.8251 0.4736 0.4758 0.5490 0.5357 8.9051 0.5243 8.9354 0.5333 0.5260 0.5284 8.9316 0.5470 8.9015 0.5328 8.8733 0.5217 0.5216 8.9045 0.5445 0.5381 8.8536 0.5178 0.5150 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7128 -0.3926 -0.4104 -0.3952 -0.8251 0.5264 0.5242 0.4510 0.4643 -0.9051 0.4757 -0.9354 0.4667 0.4740 0.4716 -0.9316 0.4530 -0.9015 0.4672 -0.8733 0.4783 0.4784 -0.9045 0.4555 0.4619 -0.8536 0.4822 0.4850 3.6506 1.0062 1.0002 1.0040 1.7973 0.7407 0.7467 0.8219 0.7713 1.6662 0.8005 1.6372 0.8136 0.7607 0.7980 1.6190 0.8125 1.6544 0.8023 1.7191 0.7800 0.7567 1.6377 0.7836 0.8055 1.7440 0.7553 0.7501 3.6506 1.0062 1.0002 1.0040 1.7973 0.7407 0.7467 0.8219 0.7713 1.6662 0.8005 1.6372 0.8136 0.7607 0.7980 1.6190 0.8125 1.6544 0.8023 1.7191 0.7800 0.7567 1.6377 0.7836 0.8055 1.7440 0.7553 0.7501 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9663 0.8714 0.9638 0.7784 0.4621 0.4985 0.2723 0.2410 0.6798 0.1417 0.7664 0.6225 0.7597 0.1764 0.6280 0.6739 0.1840 0.1216 0.7091 0.1043 0.6744 0.1287 0.6947 0.7567 0.7685 0.6962 0.1079 0.7426 0.7484 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 7 22 8 17 9 10 9 13 10 17 11 12 11 14 12 15 14 25 15 16 16 19 17 18 18 19 19 20 19 21 22 23 22 24 24 25 25 26 25 27 -0.011646653 -934.229643795448 6.77135 -6.21706 0.55429 15.28484 -15.99690 -0.71206 -1.05482 0.08598 -0.96884 1.32398 3.36529