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:.3624,-1.9656,.3922;.2083,-1.2604,-.7989;-.7601,-2.7386,.647;1.5104,-2.7381,.3508;.5055,-1.0018,1.5471;-.3495,-.4422,1.725;1.2726,-.3293,1.4524;.2203,2.706,.3535;-1.2106,1.5217,-2.021;2.2514,.8201,1.2394;2.9164,.9027,1.9328;-1.5251,.4422,1.8892;-2.0063,.23,2.6969;1.626,1.5898,1.3419;-2.1441,.2356,1.1294;.3472,2.6616,1.3234;-.3634,2.0749,1.6243;-1.9721,.9839,-2.3288;-1.5702,.2437,-2.7943;-3.0628,-.1499,-.15;-2.9143,-1.0939,-.2694;-2.6618,.2704,-.95;2.3933,.983,-1.5933;2.0612,.1186,-1.8595;2.5267,.8984,-.6331;.133,2.4591,-1.4307;.9641,1.9425,-1.5628;.2501,3.271,-1.9351; 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 947.8856432935 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 2.054e-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 0.013 sec Total time needed 0.027 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:.3624,-1.9656,.3922;.2083,-1.2604,-.7989;-.7601,-2.7386,.647;1.5104,-2.7381,.3508;.5055,-1.0018,1.5471;-.3495,-.4422,1.725;1.2726,-.3293,1.4524;.2203,2.706,.3535;-1.2106,1.5217,-2.021;2.2514,.8201,1.2394;2.9164,.9027,1.9328;-1.5251,.4422,1.8892;-2.0063,.23,2.6969;1.626,1.5898,1.3419;-2.1441,.2356,1.1294;.3472,2.6616,1.3234;-.3634,2.0749,1.6243;-1.9721,.9839,-2.3288;-1.5702,.2437,-2.7943;-3.0628,-.1499,-.15;-2.9143,-1.0939,-.2694;-2.6618,.2704,-.95;2.3933,.983,-1.5933;2.0612,.1186,-1.8595;2.5267,.8984,-.6331;.133,2.4591,-1.4307;.9641,1.9425,-1.5628;.2501,3.271,-1.9351; 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 1981 GEPOL Volume 1270.3274 GEPOL Surface-area 941.7010 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31678361 947.88564329 -1882.20242690 -3183.48332773 1301.28090083 -0.07511770 -1862.83524648 928.51846288 2.00624470 56.000084915202 56.000084915202 112.000169830403 -59.252150641972 -5.084749922016 -64.336900563988 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 -681.6249 -681.6139 -681.5872 -531.2789 -530.7622 -530.6901 -530.4864 -530.3436 -530.2007 -530.1251 -530.1212 -192.2260 -35.6836 -34.3805 -34.3399 -31.5839 -30.7517 -30.6568 -30.4371 -30.2275 -30.1578 -29.8152 -29.7503 -17.6923 -17.3661 -16.5630 -16.4270 -16.2437 -16.0321 -15.9849 -15.9765 -15.9396 -15.8430 -15.2954 -15.0180 -13.8483 -13.2665 -13.0853 -12.9362 -12.7460 -12.6768 -12.4996 -12.2661 -12.1806 -12.1556 -11.8836 -11.6455 -11.5060 -11.2724 -10.6443 -10.5051 -10.3073 -10.2037 -10.1062 -10.0646 -9.9875 2.7646 3.7800 4.0327 4.5548 5.0173 5.4109 6.1932 6.4660 7.0459 7.5158 7.7609 7.9182 8.0406 8.4729 8.9475 9.1565 9.3097 9.7803 10.1958 10.4935 11.1843 13.0210 13.7901 15.0324 21.9629 22.3407 22.8933 23.0830 23.1874 23.8900 23.9055 24.3361 24.8278 24.8646 24.8788 25.4024 25.7803 26.1673 26.5173 26.9746 27.3694 27.6191 27.9354 28.1606 28.7211 29.1871 29.4374 29.6748 30.1783 30.5443 30.8323 31.1890 31.4662 31.7555 31.9878 32.0835 32.2365 32.3918 32.7210 32.9388 33.0231 33.4557 33.5914 33.8255 34.0822 34.3047 34.6205 35.1475 35.2095 35.5567 36.0231 36.4971 36.5873 36.8719 37.0892 37.9422 38.5388 38.6963 39.3532 40.9976 41.8329 45.2710 45.8850 46.0593 46.8516 47.3527 47.5240 47.5852 47.9334 48.0374 48.0737 48.1679 48.2548 48.2976 48.3433 48.4462 48.5333 48.5583 48.7194 48.7497 48.8293 48.8895 48.9648 49.0410 49.2185 49.2613 50.0918 51.1444 51.9523 52.2531 52.3840 52.8483 52.9702 53.6606 53.9058 54.0073 54.4208 55.4466 57.1534 60.0264 66.9012 66.9858 67.4298 67.7966 68.4586 69.1182 69.3459 69.6127 69.6847 70.1155 70.1364 73.0489 73.9435 74.2108 74.4810 74.6963 75.2525 75.6860 76.6675 79.6797 82.2355 88.1686 88.8494 88.9627 270.1765 687.0803 688.5933 692.8533 693.4839 694.2987 696.0445 696.2351 698.3891 890.6550 891.3242 899.5248 -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 0.697904 -0.401125 -0.395772 -0.390934 -0.814215 0.530330 0.525640 0.461589 0.468015 -0.894042 0.484086 -0.900592 0.480793 0.479128 0.487192 -0.925008 0.457512 -0.912844 0.459234 -0.914866 0.463651 0.467500 -0.898414 0.464067 0.467478 -0.891730 0.471971 0.473452 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 4.3021 9.4011 9.3958 9.3909 8.8142 0.4697 0.4744 0.5384 0.5320 8.8940 0.5159 8.9006 0.5192 0.5209 0.5128 8.9250 0.5425 8.9128 0.5408 8.9149 0.5363 0.5325 8.8984 0.5359 0.5325 8.8917 0.5280 0.5265 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 0.6979 -0.4011 -0.3958 -0.3909 -0.8142 0.5303 0.5256 0.4616 0.4680 -0.8940 0.4841 -0.9006 0.4808 0.4791 0.4872 -0.9250 0.4575 -0.9128 0.4592 -0.9149 0.4637 0.4675 -0.8984 0.4641 0.4675 -0.8917 0.4720 0.4735 3.6767 1.0018 1.0013 1.0092 1.8267 0.7375 0.7459 0.8087 0.8043 1.7160 0.7524 1.7010 0.7545 0.7955 0.7881 1.6289 0.8029 1.6348 0.7747 1.6393 0.7732 0.8089 1.6562 0.7765 0.7974 1.7044 0.8020 0.7603 3.6767 1.0018 1.0013 1.0092 1.8267 0.7375 0.7459 0.8087 0.8043 1.7160 0.7524 1.7010 0.7545 0.7955 0.7881 1.6289 0.8029 1.6348 0.7747 1.6393 0.7732 0.8089 1.6562 0.7765 0.7974 1.7044 0.8020 0.7603 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9410 0.9593 0.9767 0.7425 0.5054 0.5244 0.2243 0.2154 0.6785 0.1314 0.6626 0.1411 0.7486 0.6034 0.1020 0.7516 0.5942 0.1874 0.1901 0.7210 0.7723 0.1679 0.7641 0.6406 0.7600 0.6951 0.1667 0.6317 0.7593 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 7 25 8 17 8 25 9 10 9 13 9 24 11 12 11 14 13 15 14 19 15 16 17 18 17 21 19 20 19 21 22 23 22 24 22 26 25 26 25 27 -0.011798455 -934.231335273341 -2.79370 3.30765 0.51395 22.18476 -19.97041 2.21435 -1.14252 1.79889 0.65637 2.36607 6.01408 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:.3622,-1.9671,.3918;.2065,-1.2636,-.8004;-.761,-2.7385,.6494;1.5107,-2.7395,.3499;.5058,-1.0029,1.5464;-.348,-.4424,1.7251;1.2727,-.3307,1.4505;.221,2.7078,.3552;-1.2141,1.5257,-2.0205;2.2509,.8203,1.2393;2.9145,.9035,1.9334;-1.5235,.4414,1.8901;-2.0098,.225,2.6938;1.6287,1.5934,1.3365;-2.1396,.2459,1.1249;.347,2.662,1.3252;-.364,2.0748,1.6246;-1.9717,.9824,-2.3291;-1.5645,.2431,-2.7913;-3.0619,-.1509,-.1489;-2.9145,-1.0949,-.2682;-2.6628,.2683,-.9506;2.3938,.9821,-1.5936;2.0556,.1191,-1.8548;2.5271,.9012,-.633;.1332,2.4595,-1.4294;.9622,1.9394,-1.5638;.252,3.271,-1.9343; 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 947.8069191718 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 2.054e-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 0.011 sec Total time needed 0.036 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:.3622,-1.9671,.3918;.2065,-1.2636,-.8004;-.761,-2.7385,.6494;1.5107,-2.7395,.3499;.5058,-1.0029,1.5464;-.348,-.4424,1.7251;1.2727,-.3307,1.4505;.221,2.7078,.3552;-1.2141,1.5257,-2.0205;2.2509,.8203,1.2393;2.9145,.9035,1.9334;-1.5235,.4414,1.8901;-2.0098,.225,2.6938;1.6287,1.5934,1.3365;-2.1396,.2459,1.1249;.347,2.662,1.3252;-.364,2.0748,1.6246;-1.9717,.9824,-2.3291;-1.5645,.2431,-2.7913;-3.0619,-.1509,-.1489;-2.9145,-1.0949,-.2682;-2.6628,.2683,-.9506;2.3938,.9821,-1.5936;2.0556,.1191,-1.8548;2.5271,.9012,-.633;.1332,2.4595,-1.4294;.9622,1.9394,-1.5638;.252,3.271,-1.9343; 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 1980 GEPOL Volume 1270.2225 GEPOL Surface-area 941.4129 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31678040 947.80691917 -1882.12369957 -3183.31037675 1301.18667718 -0.07504022 -1862.83223999 928.51545959 2.00624795 56.000095579409 56.000095579409 112.000191158818 -59.251815417521 -5.084678331315 -64.336493748836 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 -681.6294 -681.6129 -681.5898 -531.2785 -530.7591 -530.6895 -530.4872 -530.3443 -530.2010 -530.1254 -530.1225 -192.2304 -35.6821 -34.3808 -34.3404 -31.5859 -30.7512 -30.6549 -30.4364 -30.2281 -30.1575 -29.8141 -29.7502 -17.6942 -17.3677 -16.5649 -16.4288 -16.2382 -16.0338 -15.9840 -15.9759 -15.9387 -15.8411 -15.2937 -15.0189 -13.8490 -13.2678 -13.0858 -12.9362 -12.7480 -12.6763 -12.4992 -12.2668 -12.1813 -12.1547 -11.8842 -11.6466 -11.5082 -11.2747 -10.6441 -10.5063 -10.3061 -10.2034 -10.1038 -10.0625 -9.9879 2.7617 3.7810 4.0322 4.5539 5.0219 5.4130 6.1930 6.4654 7.0433 7.5062 7.7591 7.9176 8.0468 8.4709 8.9436 9.1522 9.3078 9.7746 10.1856 10.4922 11.1795 13.0148 13.7906 15.0217 21.9636 22.3397 22.8953 23.0703 23.1871 23.8891 23.9108 24.3332 24.8283 24.8667 24.8801 25.4028 25.7760 26.1656 26.5214 26.9751 27.3672 27.6272 27.9375 28.1656 28.7219 29.1910 29.4282 29.6701 30.1669 30.5369 30.8308 31.1803 31.4586 31.7630 31.9836 32.0784 32.2318 32.3867 32.7231 32.9373 33.0312 33.4477 33.6034 33.8293 34.0882 34.3074 34.6320 35.1442 35.2085 35.5679 36.0322 36.5364 36.5849 36.8814 37.0894 37.9343 38.5573 38.6767 39.3518 41.0030 41.8310 45.2624 45.8761 46.0320 46.8504 47.3508 47.5283 47.5821 47.9318 48.0318 48.0718 48.1671 48.2529 48.2982 48.3443 48.4409 48.5315 48.5542 48.7158 48.7514 48.8279 48.9030 48.9472 49.0463 49.2207 49.2607 50.0838 51.1553 51.9451 52.2531 52.3775 52.8429 52.9731 53.6586 53.9081 54.0059 54.4341 55.4389 57.1433 60.0132 66.8954 66.9706 67.4304 67.7767 68.4429 69.1033 69.3433 69.5726 69.6749 70.0867 70.1334 73.0662 73.9514 74.1626 74.4848 74.6750 75.2618 75.6981 76.6209 79.7012 82.2259 88.1628 88.8481 88.9450 270.1641 687.0772 688.5865 692.8520 693.4727 694.2931 696.0274 696.1995 698.3887 890.6522 891.3104 899.5162 -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 0.698599 -0.401166 -0.395933 -0.391205 -0.814147 0.530369 0.525683 0.461606 0.467942 -0.894094 0.484024 -0.900586 0.480889 0.479112 0.487139 -0.925003 0.457464 -0.912766 0.459239 -0.914885 0.463617 0.467537 -0.898402 0.464015 0.467374 -0.891640 0.471786 0.473432 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 4.3014 9.4012 9.3959 9.3912 8.8141 0.4696 0.4743 0.5384 0.5321 8.8941 0.5160 8.9006 0.5191 0.5209 0.5129 8.9250 0.5425 8.9128 0.5408 8.9149 0.5364 0.5325 8.8984 0.5360 0.5326 8.8916 0.5282 0.5266 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 0.6986 -0.4012 -0.3959 -0.3912 -0.8141 0.5304 0.5257 0.4616 0.4679 -0.8941 0.4840 -0.9006 0.4809 0.4791 0.4871 -0.9250 0.4575 -0.9128 0.4592 -0.9149 0.4636 0.4675 -0.8984 0.4640 0.4674 -0.8916 0.4718 0.4734 3.6758 1.0019 1.0011 1.0090 1.8268 0.7375 0.7459 0.8086 0.8044 1.7158 0.7525 1.7011 0.7545 0.7955 0.7883 1.6289 0.8030 1.6349 0.7747 1.6393 0.7732 0.8088 1.6563 0.7766 0.7976 1.7045 0.8022 0.7603 3.6758 1.0019 1.0011 1.0090 1.8268 0.7375 0.7459 0.8086 0.8044 1.7158 0.7525 1.7011 0.7545 0.7955 0.7883 1.6289 0.8030 1.6349 0.7747 1.6393 0.7732 0.8088 1.6563 0.7766 0.7976 1.7045 0.8022 0.7603 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.9408 0.9590 0.9763 0.7424 0.5055 0.5247 0.2242 0.2151 0.6785 0.1313 0.6628 0.1410 0.7486 0.6035 0.1021 0.7515 0.5944 0.1874 0.1900 0.7209 0.7723 0.1678 0.7641 0.6406 0.7599 0.6952 0.1668 0.6319 0.7593 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 7 25 8 17 8 25 9 10 9 13 9 24 11 12 11 14 13 15 14 19 15 16 17 18 17 21 19 20 19 21 22 23 22 24 22 26 25 26 25 27 -0.011800211 -934.231342422499 -2.79232 3.30055 0.50822 22.20862 -19.97964 2.22897 -1.14839 1.79586 0.64748 2.37610 6.03956 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:.3622,-1.9671,.3918;.2065,-1.2636,-.8004;-.761,-2.7385,.6494;1.5107,-2.7395,.3499;.5058,-1.0029,1.5464;-.348,-.4424,1.7251;1.2727,-.3307,1.4505;.221,2.7078,.3552;-1.2141,1.5257,-2.0205;2.2509,.8203,1.2393;2.9145,.9035,1.9334;-1.5235,.4414,1.8901;-2.0098,.225,2.6938;1.6287,1.5934,1.3365;-2.1396,.2459,1.1249;.347,2.662,1.3252;-.364,2.0748,1.6246;-1.9717,.9824,-2.3291;-1.5645,.2431,-2.7913;-3.0619,-.1509,-.1489;-2.9145,-1.0949,-.2682;-2.6628,.2683,-.9506;2.3938,.9821,-1.5936;2.0556,.1191,-1.8548;2.5271,.9012,-.633;.1332,2.4595,-1.4294;.9622,1.9394,-1.5638;.252,3.271,-1.9343; 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 947.8069191718 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 2.054e-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 0.012 sec Total time needed 0.028 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:.3622,-1.9671,.3918;.2065,-1.2636,-.8004;-.761,-2.7385,.6494;1.5107,-2.7395,.3499;.5058,-1.0029,1.5464;-.348,-.4424,1.7251;1.2727,-.3307,1.4505;.221,2.7078,.3552;-1.2141,1.5257,-2.0205;2.2509,.8203,1.2393;2.9145,.9035,1.9334;-1.5235,.4414,1.8901;-2.0098,.225,2.6938;1.6287,1.5934,1.3365;-2.1396,.2459,1.1249;.347,2.662,1.3252;-.364,2.0748,1.6246;-1.9717,.9824,-2.3291;-1.5645,.2431,-2.7913;-3.0619,-.1509,-.1489;-2.9145,-1.0949,-.2682;-2.6628,.2683,-.9506;2.3938,.9821,-1.5936;2.0556,.1191,-1.8548;2.5271,.9012,-.633;.1332,2.4595,-1.4294;.9622,1.9394,-1.5638;.252,3.271,-1.9343; 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 1980 GEPOL Volume 1270.2225 GEPOL Surface-area 941.4129 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31677815 947.80691917 -1882.12369733 -3183.31019568 1301.18649835 -0.07504009 -1862.83209078 928.51531263 2.00624811 56.000095576097 56.000095576097 112.000191152193 -59.251810656421 -5.084678381153 -64.336489037574 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 -681.6290 -681.6139 -681.5908 -531.2778 -530.7575 -530.6889 -530.4887 -530.3437 -530.2002 -530.1265 -530.1219 -192.2316 -35.6826 -34.3814 -34.3406 -31.5858 -30.7509 -30.6549 -30.4363 -30.2278 -30.1576 -29.8142 -29.7502 -17.6944 -17.3677 -16.5644 -16.4290 -16.2385 -16.0340 -15.9837 -15.9756 -15.9386 -15.8414 -15.2939 -15.0193 -13.8489 -13.2676 -13.0858 -12.9363 -12.7482 -12.6763 -12.4993 -12.2669 -12.1813 -12.1549 -11.8843 -11.6467 -11.5084 -11.2746 -10.6438 -10.5061 -10.3064 -10.2031 -10.1038 -10.0629 -9.9876 2.7618 3.7811 4.0321 4.5538 5.0220 5.4129 6.1929 6.4654 7.0433 7.5064 7.7590 7.9177 8.0467 8.4710 8.9436 9.1521 9.3079 9.7746 10.1858 10.4921 11.1791 13.0142 13.7901 15.0212 21.9636 22.3397 22.8953 23.0701 23.1873 23.8891 23.9108 24.3333 24.8283 24.8668 24.8799 25.4029 25.7759 26.1656 26.5216 26.9753 27.3673 27.6272 27.9375 28.1656 28.7218 29.1909 29.4282 29.6699 30.1668 30.5371 30.8309 31.1803 31.4587 31.7629 31.9836 32.0785 32.2319 32.3866 32.7231 32.9373 33.0312 33.4477 33.6032 33.8292 34.0882 34.3074 34.6319 35.1440 35.2085 35.5679 36.0321 36.5362 36.5847 36.8814 37.0893 37.9341 38.5573 38.6768 39.3518 41.0029 41.8310 45.2622 45.8759 46.0317 46.8505 47.3509 47.5285 47.5821 47.9317 48.0318 48.0719 48.1672 48.2530 48.2981 48.3442 48.4410 48.5317 48.5543 48.7159 48.7515 48.8280 48.9030 48.9469 49.0465 49.2206 49.2609 50.0838 51.1554 51.9450 52.2532 52.3775 52.8429 52.9732 53.6586 53.9081 54.0060 54.4341 55.4389 57.1432 60.0127 66.8955 66.9703 67.4299 67.7768 68.4428 69.1031 69.3429 69.5727 69.6745 70.0866 70.1337 73.0665 73.9515 74.1626 74.4849 74.6749 75.2619 75.6984 76.6210 79.7011 82.2255 88.1624 88.8476 88.9444 270.1631 687.0772 688.5870 692.8523 693.4731 694.2929 696.0271 696.2001 698.3893 890.6520 891.3096 899.5158 -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 0.698577 -0.401151 -0.395934 -0.391206 -0.814120 0.530374 0.525677 0.461611 0.467946 -0.894070 0.484016 -0.900581 0.480883 0.479104 0.487147 -0.925021 0.457467 -0.912756 0.459229 -0.914878 0.463625 0.467520 -0.898398 0.464014 0.467369 -0.891666 0.471786 0.473436 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 4.3014 9.4012 9.3959 9.3912 8.8141 0.4696 0.4743 0.5384 0.5321 8.8941 0.5160 8.9006 0.5191 0.5209 0.5129 8.9250 0.5425 8.9128 0.5408 8.9149 0.5364 0.5325 8.8984 0.5360 0.5326 8.8917 0.5282 0.5266 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 0.6986 -0.4012 -0.3959 -0.3912 -0.8141 0.5304 0.5257 0.4616 0.4679 -0.8941 0.4840 -0.9006 0.4809 0.4791 0.4871 -0.9250 0.4575 -0.9128 0.4592 -0.9149 0.4636 0.4675 -0.8984 0.4640 0.4674 -0.8917 0.4718 0.4734 3.6758 1.0019 1.0010 1.0090 1.8269 0.7375 0.7459 0.8086 0.8044 1.7159 0.7525 1.7011 0.7545 0.7955 0.7883 1.6289 0.8030 1.6349 0.7747 1.6393 0.7732 0.8088 1.6563 0.7766 0.7976 1.7045 0.8022 0.7603 3.6758 1.0019 1.0010 1.0090 1.8269 0.7375 0.7459 0.8086 0.8044 1.7159 0.7525 1.7011 0.7545 0.7955 0.7883 1.6289 0.8030 1.6349 0.7747 1.6393 0.7732 0.8088 1.6563 0.7766 0.7976 1.7045 0.8022 0.7603 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9408 0.9590 0.9763 0.7424 0.5055 0.5247 0.2241 0.2151 0.6785 0.1313 0.6628 0.1410 0.7487 0.6035 0.1021 0.7515 0.5944 0.1874 0.1900 0.7209 0.7723 0.1678 0.7641 0.6406 0.7599 0.6952 0.1668 0.6319 0.7593 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 7 25 8 17 8 25 9 10 9 13 9 24 11 12 11 14 13 15 14 19 15 16 17 18 17 21 19 20 19 21 22 23 22 24 22 26 25 26 25 27 -0.011800211 -934.231340178424 -2.79232 3.30057 0.50825 22.20862 -19.97975 2.22886 -1.14839 1.79592 0.64754 2.37602 6.03936