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:.5238,-1.6321,-.7676;-.497,-2.3065,-1.4243;1.6506,-2.4342,-.6354;.8639,-.4735,-1.4702;.0428,-1.2966,.6161;.6359,-.5815,1.1496;-.927,-1.0043,.6991;.0834,1.7353,-1.9309;-2.3422,-.2332,-2.2223;-2.3665,-.4553,.887;-2.9706,-1.0918,1.2856;1.3769,.3907,1.8091;.9753,1.2393,1.5078;-2.3302,.3298,1.5026;2.2711,.3409,1.3951;-.6528,2.2584,-1.5982;-1.4191,1.6406,-1.6362;-2.7143,.4755,-1.6874;-2.687,.1241,-.7757;-.0016,2.5566,.9622;-.2415,2.474,.0015;.3433,3.4476,1.0795;3.7585,.0496,.561;3.5382,.2957,-.3439;3.7882,-.9132,.5362;-2.1363,1.6888,2.4057;-1.7409,1.3814,3.2283;-1.3915,2.1074,1.9201; 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 941.6123393786 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 1.971e-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 0.011 sec Total time needed 0.025 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:.5238,-1.6321,-.7676;-.497,-2.3065,-1.4243;1.6506,-2.4342,-.6354;.8639,-.4735,-1.4702;.0428,-1.2966,.6161;.6359,-.5815,1.1496;-.927,-1.0043,.6991;.0834,1.7353,-1.9309;-2.3422,-.2332,-2.2223;-2.3665,-.4553,.887;-2.9706,-1.0918,1.2856;1.3769,.3907,1.8091;.9753,1.2393,1.5078;-2.3302,.3298,1.5026;2.2711,.3409,1.3951;-.6528,2.2584,-1.5982;-1.4191,1.6406,-1.6362;-2.7143,.4755,-1.6874;-2.687,.1241,-.7757;-.0016,2.5566,.9622;-.2415,2.474,.0015;.3433,3.4476,1.0795;3.7585,.0496,.561;3.5382,.2957,-.3439;3.7882,-.9132,.5362;-2.1363,1.6888,2.4057;-1.7409,1.3814,3.2283;-1.3915,2.1074,1.9201; 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 1994 GEPOL Volume 1270.4727 GEPOL Surface-area 950.7039 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31404137 941.61233938 -1875.92638074 -3171.04909352 1295.12271277 -0.07774594 -1862.83784333 928.52380197 2.00623596 56.000057829384 56.000057829384 112.000115658768 -59.254497214350 -5.084102992851 -64.338600207201 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 -681.5722 -681.5668 -681.5104 -531.0450 -530.7175 -530.6365 -530.4498 -530.3855 -530.2755 -530.1911 -530.1529 -192.1636 -35.6041 -34.3085 -34.2440 -31.3837 -30.7388 -30.6615 -30.5106 -30.2982 -30.0232 -29.9264 -29.7623 -17.6248 -17.1962 -16.5308 -16.3870 -16.2308 -16.1676 -16.0269 -15.9926 -15.9434 -15.8124 -15.2182 -14.9619 -13.6188 -13.4305 -13.0211 -12.9156 -12.7786 -12.6244 -12.4957 -12.2891 -12.1395 -12.0847 -11.8384 -11.6203 -11.4387 -11.1698 -10.5785 -10.4219 -10.3133 -10.2359 -10.1634 -10.0761 -10.0322 2.8070 3.5851 4.1336 4.3424 5.2336 5.4266 6.0331 6.2572 6.7564 7.3922 7.7852 7.9386 8.2809 8.4576 8.7071 9.3377 9.5734 9.9459 10.1111 10.6435 11.4998 13.0679 13.9742 15.0186 21.4396 22.2345 22.5601 22.9116 23.4559 23.5901 23.8470 24.1452 24.6356 24.9387 25.0843 25.7691 26.0628 26.1721 26.5511 26.9448 27.3297 27.4951 27.7860 28.0299 28.3556 28.7080 29.1579 29.9507 30.1622 30.5034 30.8311 30.9033 31.4037 31.5281 31.7013 32.0422 32.4623 32.5946 32.7258 32.7531 32.8863 33.2619 33.3994 33.6700 33.9383 34.2213 34.8773 35.1148 35.3924 35.9283 36.1964 36.5402 36.7409 37.1010 37.3229 37.7571 38.1364 39.1869 39.7548 41.1096 41.8369 45.0807 46.0556 46.1044 47.1281 47.4874 47.6510 47.7895 47.9340 48.0186 48.1132 48.1667 48.2201 48.3189 48.3239 48.4647 48.5402 48.5858 48.6362 48.7110 48.7895 48.8414 48.9084 49.1203 49.2063 49.2257 49.7170 50.4006 51.2856 51.9721 52.3305 52.5101 53.2332 53.6073 53.7445 54.2301 54.8699 56.3722 57.2519 60.4281 64.9411 66.9640 67.1339 67.5477 68.3604 69.1953 69.3283 69.5834 69.8037 70.3527 71.7228 72.4397 73.4445 74.3721 74.6328 75.1054 75.3655 76.3692 76.9330 80.6638 82.6747 87.9015 88.8761 89.0502 270.2900 687.6892 689.0397 689.3252 693.6344 694.7835 696.0178 696.7450 698.9838 890.6574 891.4338 899.3295 -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 0.694348 -0.398563 -0.395819 -0.404025 -0.822544 0.524672 0.526646 0.457375 0.462030 -0.897264 0.482703 -0.938597 0.476480 0.484269 0.473620 -0.915216 0.461634 -0.907947 0.469980 -0.898795 0.478263 0.474123 -0.865249 0.474162 0.473823 -0.906338 0.464620 0.471610 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 4.3057 9.3986 9.3958 9.4040 8.8225 0.4753 0.4734 0.5426 0.5380 8.8973 0.5173 8.9386 0.5235 0.5157 0.5264 8.9152 0.5384 8.9079 0.5300 8.8988 0.5217 0.5259 8.8652 0.5258 0.5262 8.9063 0.5354 0.5284 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 0.6943 -0.3986 -0.3958 -0.4040 -0.8225 0.5247 0.5266 0.4574 0.4620 -0.8973 0.4827 -0.9386 0.4765 0.4843 0.4736 -0.9152 0.4616 -0.9079 0.4700 -0.8988 0.4783 0.4741 -0.8652 0.4742 0.4738 -0.9063 0.4646 0.4716 3.6837 0.9985 1.0018 0.9989 1.8096 0.7406 0.7447 0.7853 0.7743 1.7135 0.7528 1.6355 0.7974 0.7909 0.8017 1.6348 0.8143 1.6433 0.7986 1.6985 0.7969 0.7602 1.6953 0.7616 0.7626 1.6502 0.7687 0.7993 3.6837 0.9985 1.0018 0.9989 1.8096 0.7406 0.7447 0.7853 0.7743 1.7135 0.7528 1.6355 0.7974 0.7909 0.8017 1.6348 0.8143 1.6433 0.7986 1.6985 0.7969 0.7602 1.6953 0.7616 0.7626 1.6502 0.7687 0.7993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9560 0.9637 0.9313 0.7600 0.4558 0.5367 0.2812 0.1994 0.7603 0.7673 0.7497 0.5971 0.1211 0.6460 0.6447 0.1459 0.1904 0.1552 0.6553 0.1800 0.1599 0.6764 0.6143 0.7582 0.1390 0.7574 0.7567 0.7692 0.6598 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 9 18 11 12 11 14 12 19 13 25 14 22 15 16 15 20 16 17 17 18 19 20 19 21 19 27 22 23 22 24 25 26 25 27 -0.011684132 -934.231740759841 -6.25293 6.29725 0.04432 17.54382 -16.04574 1.49808 11.10121 -9.15293 1.94828 2.45805 6.24786 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:.5237,-1.6324,-.7684;-.4989,-2.3048,-1.4242;1.6494,-2.4363,-.6378;.8649,-.4739,-1.4707;.0443,-1.2971,.6159;.6377,-.5823,1.1494;-.9252,-1.0043,.6998;.0834,1.7327,-1.9294;-2.3449,-.2313,-2.2246;-2.3651,-.4569,.8877;-2.9692,-1.0928,1.2872;1.3776,.3904,1.8092;.9761,1.239,1.5077;-2.3318,.3309,1.5;2.2718,.3408,1.3958;-.6518,2.258,-1.598;-1.4192,1.6415,-1.6347;-2.7139,.4758,-1.6856;-2.6846,.1205,-.7755;.0001,2.5567,.9623;-.2419,2.4746,.0021;.3437,3.4482,1.0799;3.7567,.0509,.5593;3.5385,.2948,-.3467;3.7915,-.9118,.5357;-2.1378,1.6909,2.4008;-1.7578,1.3884,3.2324;-1.3835,2.1034,1.9248; 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 941.6535500688 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 1.971e-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 0.011 sec Total time needed 0.031 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:.5237,-1.6324,-.7684;-.4989,-2.3048,-1.4242;1.6494,-2.4363,-.6378;.8649,-.4739,-1.4707;.0443,-1.2971,.6159;.6377,-.5823,1.1494;-.9252,-1.0043,.6998;.0834,1.7327,-1.9294;-2.3449,-.2313,-2.2246;-2.3651,-.4569,.8877;-2.9692,-1.0928,1.2872;1.3776,.3904,1.8092;.9761,1.239,1.5077;-2.3318,.3309,1.5;2.2718,.3408,1.3958;-.6518,2.258,-1.598;-1.4192,1.6415,-1.6347;-2.7139,.4758,-1.6856;-2.6846,.1205,-.7755;.0001,2.5567,.9623;-.2419,2.4746,.0021;.3437,3.4482,1.0799;3.7567,.0509,.5593;3.5385,.2948,-.3467;3.7915,-.9118,.5357;-2.1378,1.6909,2.4008;-1.7578,1.3884,3.2324;-1.3835,2.1034,1.9248; 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 1994 GEPOL Volume 1270.2863 GEPOL Surface-area 950.6987 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31404775 941.65355007 -1875.96759782 -3171.15507463 1295.18747681 -0.07769819 -1862.83913624 928.52508850 2.00623457 56.000061337702 56.000061337702 112.000122675403 -59.254743158144 -5.084150940175 -64.338894098319 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 -681.5738 -681.5663 -681.5084 -531.0410 -530.7162 -530.6371 -530.4512 -530.3853 -530.2725 -530.1897 -530.1536 -192.1638 -35.6041 -34.3085 -34.2442 -31.3829 -30.7386 -30.6616 -30.5108 -30.2975 -30.0232 -29.9251 -29.7627 -17.6245 -17.1955 -16.5339 -16.3895 -16.2316 -16.1676 -16.0276 -15.9926 -15.9433 -15.8121 -15.2180 -14.9621 -13.6202 -13.4305 -13.0205 -12.9144 -12.7794 -12.6242 -12.4911 -12.2872 -12.1402 -12.0842 -11.8379 -11.6208 -11.4388 -11.1693 -10.5791 -10.4224 -10.3152 -10.2344 -10.1605 -10.0759 -10.0318 2.8093 3.5854 4.1359 4.3429 5.2321 5.4275 6.0349 6.2572 6.7557 7.3959 7.7877 7.9391 8.2754 8.4611 8.7121 9.3447 9.5822 9.9477 10.1108 10.6448 11.5003 13.0684 13.9718 15.0173 21.4350 22.2310 22.5767 22.9103 23.4537 23.5878 23.8425 24.1517 24.6359 24.9477 25.0847 25.7808 26.0632 26.1736 26.5529 26.9475 27.3253 27.4965 27.7827 28.0175 28.3607 28.7084 29.1665 29.9543 30.1630 30.5011 30.8366 30.9090 31.4043 31.5141 31.6986 32.0379 32.4628 32.5928 32.7293 32.7612 32.8943 33.2576 33.4025 33.6706 33.9378 34.2214 34.8765 35.1148 35.3806 35.9182 36.1890 36.5357 36.7307 37.0961 37.3203 37.7473 38.1206 39.1918 39.7719 41.1066 41.8391 45.0800 46.0531 46.1025 47.1301 47.4887 47.6516 47.7918 47.9354 48.0192 48.1141 48.1694 48.2198 48.3175 48.3228 48.4657 48.5403 48.5868 48.6364 48.7096 48.7880 48.8395 48.9089 49.1168 49.2088 49.2270 49.7208 50.4091 51.2947 51.9762 52.3338 52.5115 53.2327 53.6111 53.7477 54.2300 54.8741 56.3713 57.2493 60.4264 64.9413 66.9629 67.1369 67.5514 68.4240 69.2053 69.3459 69.5875 69.8061 70.3594 71.7344 72.4464 73.4405 74.3643 74.6448 75.1201 75.3710 76.3885 76.9425 80.6765 82.6723 87.9018 88.8759 89.0502 270.2898 687.6931 689.0490 689.3252 693.6420 694.7891 696.0235 696.7464 698.9876 890.6573 891.4306 899.3277 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 0.694326 -0.398582 -0.395827 -0.403976 -0.822551 0.524651 0.526652 0.457336 0.461994 -0.897349 0.482708 -0.938743 0.476556 0.484365 0.473733 -0.915259 0.461652 -0.907998 0.470035 -0.898818 0.478281 0.474190 -0.865221 0.474190 0.473877 -0.906590 0.464593 0.471777 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 4.3057 9.3986 9.3958 9.4040 8.8226 0.4753 0.4733 0.5427 0.5380 8.8973 0.5173 8.9387 0.5234 0.5156 0.5263 8.9153 0.5383 8.9080 0.5300 8.8988 0.5217 0.5258 8.8652 0.5258 0.5261 8.9066 0.5354 0.5282 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 0.6943 -0.3986 -0.3958 -0.4040 -0.8226 0.5247 0.5267 0.4573 0.4620 -0.8973 0.4827 -0.9387 0.4766 0.4844 0.4737 -0.9153 0.4617 -0.9080 0.4700 -0.8988 0.4783 0.4742 -0.8652 0.4742 0.4739 -0.9066 0.4646 0.4718 3.6837 0.9984 1.0018 0.9990 1.8096 0.7406 0.7447 0.7854 0.7743 1.7134 0.7528 1.6353 0.7972 0.7908 0.8016 1.6347 0.8143 1.6432 0.7985 1.6983 0.7969 0.7602 1.6953 0.7616 0.7625 1.6498 0.7687 0.7991 3.6837 0.9984 1.0018 0.9990 1.8096 0.7406 0.7447 0.7854 0.7743 1.7134 0.7528 1.6353 0.7972 0.7908 0.8016 1.6347 0.8143 1.6432 0.7985 1.6983 0.7969 0.7602 1.6953 0.7616 0.7625 1.6498 0.7687 0.7991 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.9560 0.9638 0.9312 0.7599 0.4558 0.5368 0.2813 0.1993 0.7602 0.7673 0.7497 0.5970 0.1212 0.6460 0.6445 0.1458 0.1904 0.1553 0.6553 0.1800 0.1599 0.6762 0.6143 0.7581 0.1391 0.7574 0.7567 0.7693 0.6594 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 9 18 11 12 11 14 12 19 13 25 14 22 15 16 15 20 16 17 17 18 19 20 19 21 19 27 22 23 22 24 25 26 25 27 -0.011681728 -934.231746069146 -6.25217 6.29384 0.04167 17.54506 -16.04789 1.49717 11.11774 -9.15585 1.96190 2.46826 6.27381 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:.5237,-1.6324,-.7684;-.4989,-2.3048,-1.4242;1.6494,-2.4363,-.6378;.8649,-.4739,-1.4707;.0443,-1.2971,.6159;.6377,-.5823,1.1494;-.9252,-1.0043,.6998;.0834,1.7327,-1.9294;-2.3449,-.2313,-2.2246;-2.3651,-.4569,.8877;-2.9692,-1.0928,1.2872;1.3776,.3904,1.8092;.9761,1.239,1.5077;-2.3318,.3309,1.5;2.2718,.3408,1.3958;-.6518,2.258,-1.598;-1.4192,1.6415,-1.6347;-2.7139,.4758,-1.6856;-2.6846,.1205,-.7755;.0001,2.5567,.9623;-.2419,2.4746,.0021;.3437,3.4482,1.0799;3.7567,.0509,.5593;3.5385,.2948,-.3467;3.7915,-.9118,.5357;-2.1378,1.6909,2.4008;-1.7578,1.3884,3.2324;-1.3835,2.1034,1.9248; 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 941.6535500688 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 1.971e-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 0.011 sec Total time needed 0.025 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:.5237,-1.6324,-.7684;-.4989,-2.3048,-1.4242;1.6494,-2.4363,-.6378;.8649,-.4739,-1.4707;.0443,-1.2971,.6159;.6377,-.5823,1.1494;-.9252,-1.0043,.6998;.0834,1.7327,-1.9294;-2.3449,-.2313,-2.2246;-2.3651,-.4569,.8877;-2.9692,-1.0928,1.2872;1.3776,.3904,1.8092;.9761,1.239,1.5077;-2.3318,.3309,1.5;2.2718,.3408,1.3958;-.6518,2.258,-1.598;-1.4192,1.6415,-1.6347;-2.7139,.4758,-1.6856;-2.6846,.1205,-.7755;.0001,2.5567,.9623;-.2419,2.4746,.0021;.3437,3.4482,1.0799;3.7567,.0509,.5593;3.5385,.2948,-.3467;3.7915,-.9118,.5357;-2.1378,1.6909,2.4008;-1.7578,1.3884,3.2324;-1.3835,2.1034,1.9248; 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 1994 GEPOL Volume 1270.2863 GEPOL Surface-area 950.6987 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -934.31404660 941.65355007 -1875.96759667 -3171.15504346 1295.18744680 -0.07769913 -1862.83900239 928.52495579 2.00623472 56.000061334426 56.000061334426 112.000122668853 -59.254740185296 -5.084150802393 -64.338890987688 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 -681.5732 -681.5664 -681.5092 -531.0420 -530.7163 -530.6363 -530.4502 -530.3845 -530.2742 -530.1899 -530.1532 -192.1639 -35.6042 -34.3086 -34.2442 -31.3831 -30.7386 -30.6615 -30.5107 -30.2975 -30.0230 -29.9252 -29.7625 -17.6246 -17.1956 -16.5340 -16.3895 -16.2314 -16.1674 -16.0276 -15.9927 -15.9432 -15.8121 -15.2181 -14.9621 -13.6202 -13.4306 -13.0205 -12.9145 -12.7794 -12.6243 -12.4911 -12.2872 -12.1402 -12.0844 -11.8379 -11.6206 -11.4389 -11.1694 -10.5791 -10.4223 -10.3149 -10.2342 -10.1610 -10.0758 -10.0317 2.8093 3.5854 4.1360 4.3429 5.2325 5.4276 6.0350 6.2573 6.7557 7.3959 7.7878 7.9391 8.2754 8.4610 8.7122 9.3447 9.5819 9.9478 10.1109 10.6447 11.5001 13.0683 13.9717 15.0172 21.4350 22.2310 22.5767 22.9103 23.4537 23.5878 23.8424 24.1517 24.6359 24.9476 25.0845 25.7809 26.0632 26.1735 26.5528 26.9474 27.3255 27.4965 27.7827 28.0174 28.3608 28.7083 29.1664 29.9543 30.1631 30.5012 30.8368 30.9091 31.4043 31.5143 31.6985 32.0378 32.4628 32.5928 32.7293 32.7612 32.8943 33.2577 33.4025 33.6707 33.9377 34.2213 34.8765 35.1148 35.3806 35.9182 36.1890 36.5357 36.7308 37.0961 37.3203 37.7472 38.1206 39.1918 39.7720 41.1065 41.8390 45.0799 46.0530 46.1024 47.1302 47.4887 47.6517 47.7918 47.9354 48.0191 48.1142 48.1693 48.2200 48.3177 48.3229 48.4658 48.5404 48.5868 48.6363 48.7097 48.7880 48.8392 48.9089 49.1168 49.2087 49.2269 49.7208 50.4092 51.2947 51.9761 52.3338 52.5115 53.2327 53.6110 53.7478 54.2300 54.8741 56.3712 57.2493 60.4262 64.9415 66.9628 67.1368 67.5514 68.4239 69.2053 69.3459 69.5875 69.8061 70.3593 71.7346 72.4466 73.4404 74.3642 74.6448 75.1202 75.3708 76.3885 76.9423 80.6764 82.6722 87.9017 88.8758 89.0501 270.2897 687.6937 689.0485 689.3257 693.6422 694.7887 696.0234 696.7467 698.9873 890.6575 891.4302 899.3276 -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 0.694328 -0.398581 -0.395833 -0.403967 -0.822568 0.524655 0.526654 0.457332 0.461998 -0.897344 0.482711 -0.938726 0.476550 0.484367 0.473733 -0.915253 0.461652 -0.908007 0.470032 -0.898803 0.478277 0.474187 -0.865212 0.474184 0.473874 -0.906626 0.464625 0.471760 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 4.3057 9.3986 9.3958 9.4040 8.8226 0.4753 0.4733 0.5427 0.5380 8.8973 0.5173 8.9387 0.5235 0.5156 0.5263 8.9153 0.5383 8.9080 0.5300 8.8988 0.5217 0.5258 8.8652 0.5258 0.5261 8.9066 0.5354 0.5282 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 0.6943 -0.3986 -0.3958 -0.4040 -0.8226 0.5247 0.5267 0.4573 0.4620 -0.8973 0.4827 -0.9387 0.4765 0.4844 0.4737 -0.9153 0.4617 -0.9080 0.4700 -0.8988 0.4783 0.4742 -0.8652 0.4742 0.4739 -0.9066 0.4646 0.4718 3.6837 0.9984 1.0018 0.9991 1.8096 0.7406 0.7447 0.7854 0.7743 1.7134 0.7528 1.6354 0.7972 0.7908 0.8016 1.6348 0.8143 1.6432 0.7985 1.6983 0.7969 0.7602 1.6953 0.7616 0.7625 1.6497 0.7687 0.7991 3.6837 0.9984 1.0018 0.9991 1.8096 0.7406 0.7447 0.7854 0.7743 1.7134 0.7528 1.6354 0.7972 0.7908 0.8016 1.6348 0.8143 1.6432 0.7985 1.6983 0.7969 0.7602 1.6953 0.7616 0.7625 1.6497 0.7687 0.7991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9560 0.9638 0.9312 0.7599 0.4558 0.5368 0.2813 0.1993 0.7602 0.7673 0.7497 0.5970 0.1212 0.6460 0.6445 0.1458 0.1903 0.1553 0.6553 0.1800 0.1599 0.6762 0.6143 0.7581 0.1391 0.7574 0.7567 0.7693 0.6594 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 9 18 11 12 11 14 12 19 13 25 14 22 15 16 15 20 16 17 17 18 19 20 19 21 19 27 22 23 22 24 25 26 25 27 -0.011681728 -934.231744919917 -6.25217 6.29394 0.04177 17.54506 -16.04801 1.49704 11.11774 -9.15575 1.96200 2.46826 6.27383