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:-.4729,-1.4266,-.0419;-1.706,-2.072,.0426;.5532,-2.3591,-.1471;-.4611,-.5796,-1.1508;-.2813,-.6496,1.2228;.6466,-.21,1.3448;-1.0145,.1115,1.3765;1.9528,3.289,-.3423;-4.4698,.0994,-.033;-1.9666,1.1272,1.5223;-1.7658,1.7398,.7692;1.9482,.5075,1.5183;2.5952,-.0206,1.0124;-2.8229,.696,1.2958;1.8155,1.3088,.9665;1.4381,2.4755,-.3263;1.7847,1.9209,-1.068;-4.1917,-.2782,.8081;-3.7016,-1.0699,.558;3.4823,-.9682,-.2991;4.3901,-1.2806,-.2207;2.9426,-1.764,-.3629;2.3581,.7687,-2.1954;2.8475,.1612,-1.6101;1.5474,.2911,-2.4001;-1.2775,2.6779,-.5625;-.2976,2.655,-.5021;-1.4827,2.1105,-1.3122; 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 939.6121796086 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 2.037e-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 0.024 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:-.4729,-1.4266,-.0419;-1.706,-2.072,.0426;.5532,-2.3591,-.1471;-.4611,-.5796,-1.1508;-.2813,-.6496,1.2228;.6466,-.21,1.3448;-1.0145,.1115,1.3765;1.9528,3.289,-.3423;-4.4698,.0994,-.033;-1.9666,1.1272,1.5223;-1.7658,1.7398,.7692;1.9482,.5075,1.5183;2.5952,-.0206,1.0124;-2.8229,.696,1.2958;1.8155,1.3088,.9665;1.4381,2.4755,-.3263;1.7847,1.9209,-1.068;-4.1917,-.2782,.8081;-3.7016,-1.0699,.558;3.4823,-.9682,-.2991;4.3901,-1.2806,-.2207;2.9426,-1.764,-.3629;2.3581,.7687,-2.1954;2.8475,.1612,-1.6101;1.5474,.2911,-2.4001;-1.2775,2.6779,-.5625;-.2976,2.655,-.5021;-1.4827,2.1105,-1.3122; 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 1985 GEPOL Volume 1270.1124 GEPOL Surface-area 932.3350 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31502409 939.61217961 -1873.92720369 -3167.46285940 1293.53565570 -0.07775668 -1862.82346734 928.50844325 2.00625367 56.000063505672 56.000063505672 112.000127011345 -59.249391616874 -5.082084808023 -64.331476424898 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 -681.6496 -681.6318 -681.5955 -530.9508 -530.8489 -530.5536 -530.4793 -530.3427 -530.3109 -530.2965 -530.1724 -192.1933 -35.6595 -34.3623 -34.3049 -31.2898 -30.8430 -30.5985 -30.5637 -30.3005 -30.1923 -29.8823 -29.7859 -17.5939 -17.0806 -16.5525 -16.2922 -16.2842 -16.0756 -16.0609 -16.0160 -15.9521 -15.8830 -15.2631 -14.9810 -13.5615 -13.4066 -13.0223 -12.9060 -12.8109 -12.6774 -12.5200 -12.4128 -12.2180 -12.1515 -11.8817 -11.6854 -11.5136 -11.2703 -10.6127 -10.3763 -10.3128 -10.2549 -10.1725 -10.1105 -10.0257 2.7317 3.4642 4.0077 4.8385 5.0750 5.5873 6.0290 6.1241 6.8063 7.2844 7.7350 7.8118 8.2266 8.4862 8.6277 9.0610 9.2204 9.8203 10.3111 10.5612 11.6087 12.9655 13.9200 14.8989 21.5315 22.1169 22.7629 22.9892 23.1925 23.5965 24.1209 24.2118 24.8093 24.9605 25.0547 25.6250 25.9487 26.1633 26.5496 26.7383 27.2303 27.4897 27.6316 28.1430 28.5492 28.8727 29.2285 29.7483 29.8318 29.9487 30.5228 30.7734 30.9926 31.3963 31.6770 31.9716 32.2805 32.4178 32.5542 32.7160 33.0408 33.2079 33.4443 33.8513 34.0875 34.2358 34.9036 35.1729 35.6447 36.2551 36.5583 36.7558 36.9831 37.4990 37.9029 38.6166 38.8696 39.4318 40.5964 41.3357 42.1450 45.1182 46.1007 46.5167 47.2049 47.4959 47.6279 47.8357 47.9057 47.9549 48.0005 48.1138 48.1609 48.2274 48.2761 48.3504 48.3839 48.5144 48.6382 48.6909 48.7244 48.8339 48.9830 49.0696 49.1891 49.3064 49.8754 50.5440 51.6592 52.0581 52.4196 52.5620 53.0684 53.3635 54.0365 54.6653 54.8031 55.4755 56.7475 60.6874 65.0772 65.2266 67.0013 67.1011 67.5819 68.3688 68.9304 69.4796 69.7010 70.1858 71.8489 72.6006 72.7814 73.7607 74.2782 74.5600 74.8999 75.7593 76.9401 80.6569 82.7914 88.0149 89.0512 89.0981 270.3730 686.5973 688.4162 690.8211 692.8776 693.1483 695.9020 696.9064 699.2115 890.5346 891.2960 899.2037 -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 0.698681 -0.398452 -0.396650 -0.400830 -0.822228 0.519554 0.522191 0.473907 0.471654 -0.940363 0.469509 -0.926713 0.467832 0.469080 0.467978 -0.893138 0.473703 -0.873505 0.467732 -0.856163 0.484857 0.477919 -0.901922 0.465562 0.461166 -0.909861 0.468581 0.459916 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 4.3013 9.3985 9.3966 9.4008 8.8222 0.4804 0.4778 0.5261 0.5283 8.9404 0.5305 8.9267 0.5322 0.5309 0.5320 8.8931 0.5263 8.8735 0.5323 8.8562 0.5151 0.5221 8.9019 0.5344 0.5388 8.9099 0.5314 0.5401 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 0.6987 -0.3985 -0.3966 -0.4008 -0.8222 0.5196 0.5222 0.4739 0.4717 -0.9404 0.4695 -0.9267 0.4678 0.4691 0.4680 -0.8931 0.4737 -0.8735 0.4677 -0.8562 0.4849 0.4779 -0.9019 0.4656 0.4612 -0.9099 0.4686 0.4599 3.6724 1.0013 1.0023 1.0034 1.8052 0.7528 0.7433 0.7605 0.7622 1.6310 0.8080 1.6473 0.8011 0.8057 0.8046 1.7041 0.7996 1.6812 0.7798 1.7407 0.7507 0.7637 1.6505 0.8026 0.7799 1.6410 0.8031 0.7754 3.6724 1.0013 1.0023 1.0034 1.8052 0.7528 0.7433 0.7605 0.7622 1.6310 0.8080 1.6473 0.8011 0.8057 0.8046 1.7041 0.7996 1.6812 0.7798 1.7407 0.7507 0.7637 1.6505 0.8026 0.7799 1.6410 0.8031 0.7754 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9322 0.9457 0.9405 0.7750 0.5069 0.4633 0.2412 0.2769 0.7587 0.7638 0.6336 0.6518 0.1720 0.6835 0.6647 0.1159 0.1531 0.1384 0.6283 0.1376 0.1673 0.7422 0.7486 0.7386 0.1141 0.6878 0.7605 0.6648 0.7699 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 10 25 11 12 11 14 12 19 13 17 14 15 15 16 15 26 16 22 17 18 19 20 19 21 19 23 22 23 22 24 25 26 25 27 -0.011598324 -934.231242300908 6.89728 -4.43052 2.46676 15.76536 -15.02248 0.74288 0.60525 -2.45662 -1.85137 3.17244 8.06369 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:-.4712,-1.4232,-.0434;-1.7035,-2.0714,.0367;.5568,-2.3544,-.1483;-.46,-.5741,-1.1507;-.2817,-.6476,1.2219;.6472,-.2095,1.3438;-1.0131,.1147,1.377;1.9546,3.2862,-.3413;-4.4702,.1015,-.0287;-1.9665,1.1295,1.5238;-1.7685,1.7407,.7687;1.9478,.5071,1.5216;2.5931,-.0229,1.0151;-2.8218,.6956,1.2982;1.8155,1.3072,.9676;1.4387,2.4734,-.3259;1.787,1.918,-1.0665;-4.1891,-.2794,.8098;-3.703,-1.0715,.5546;3.4747,-.9725,-.2961;4.3893,-1.2644,-.2165;2.9541,-1.7803,-.3648;2.3566,.7669,-2.1983;2.8426,.1594,-1.61;1.5465,.2893,-2.406;-1.2787,2.6796,-.563;-.2992,2.6538,-.5058;-1.4874,2.1101,-1.3106; 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 939.7835464422 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 2.039e-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 0.010 sec Total time needed 0.024 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:-.4712,-1.4232,-.0434;-1.7035,-2.0714,.0367;.5568,-2.3544,-.1483;-.46,-.5741,-1.1507;-.2817,-.6476,1.2219;.6472,-.2095,1.3438;-1.0131,.1147,1.377;1.9546,3.2862,-.3413;-4.4702,.1015,-.0287;-1.9665,1.1295,1.5238;-1.7685,1.7407,.7687;1.9478,.5071,1.5216;2.5931,-.0229,1.0151;-2.8218,.6956,1.2982;1.8155,1.3072,.9676;1.4387,2.4734,-.3259;1.787,1.918,-1.0665;-4.1891,-.2794,.8098;-3.703,-1.0715,.5546;3.4747,-.9725,-.2961;4.3893,-1.2644,-.2165;2.9541,-1.7803,-.3648;2.3566,.7669,-2.1983;2.8426,.1594,-1.61;1.5465,.2893,-2.406;-1.2787,2.6796,-.563;-.2992,2.6538,-.5058;-1.4874,2.1101,-1.3106; 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 1984 GEPOL Volume 1270.1394 GEPOL Surface-area 932.3988 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31500127 939.78354644 -1874.09854771 -3167.83580798 1293.73726026 -0.07788577 -1862.82304111 928.50803984 2.00625408 56.000070106188 56.000070106188 112.000140212375 -59.249327912611 -5.082045361697 -64.331373274307 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 -681.6442 -681.6259 -681.5931 -530.9519 -530.8463 -530.5494 -530.4806 -530.3441 -530.3111 -530.2981 -530.1775 -192.1924 -35.6536 -34.3545 -34.3017 -31.2925 -30.8412 -30.6007 -30.5619 -30.3023 -30.1932 -29.8825 -29.7884 -17.5922 -17.0805 -16.5373 -16.2884 -16.2791 -16.0760 -16.0563 -16.0231 -15.9533 -15.8791 -15.2593 -14.9749 -13.5650 -13.4067 -13.0217 -12.9018 -12.8104 -12.6785 -12.5190 -12.4123 -12.2177 -12.1486 -11.8799 -11.6886 -11.5097 -11.2694 -10.6116 -10.3761 -10.3120 -10.2559 -10.1728 -10.1116 -10.0285 2.7352 3.4646 4.0076 4.8383 5.0702 5.5956 6.0289 6.1291 6.8068 7.2781 7.7303 7.8158 8.2213 8.4867 8.6016 9.0605 9.2149 9.8132 10.2999 10.5590 11.6203 12.9615 13.9010 14.8926 21.5236 22.1193 22.7650 22.9992 23.1938 23.5985 24.1064 24.2118 24.8099 24.9590 25.0572 25.6231 25.9542 26.1668 26.5548 26.7462 27.2292 27.4927 27.6404 28.1402 28.5461 28.8861 29.2444 29.7458 29.8408 29.9673 30.5266 30.7906 30.9860 31.3924 31.6624 31.9785 32.2517 32.4125 32.5576 32.7246 33.0524 33.2006 33.4390 33.8551 34.0717 34.2321 34.9087 35.1609 35.6401 36.2614 36.5665 36.7655 36.9806 37.4963 37.9170 38.5567 38.8639 39.4260 40.5851 41.3209 42.1361 45.1181 46.0976 46.5174 47.1974 47.4962 47.6232 47.8324 47.9067 47.9530 47.9997 48.1116 48.1540 48.2260 48.2742 48.3477 48.3849 48.5141 48.6368 48.6909 48.7241 48.8268 48.9796 49.0697 49.1853 49.3015 49.8699 50.5354 51.6640 52.0573 52.4174 52.5660 53.0697 53.3660 54.0395 54.6705 54.8096 55.4849 56.7579 60.7079 65.0791 65.2302 66.9935 67.0938 67.5777 68.3603 68.9454 69.4841 69.6956 70.1945 71.8463 72.6058 72.7812 73.7423 74.2598 74.5383 74.8723 75.7558 76.9356 80.6556 82.8013 88.0024 89.0455 89.0872 270.3713 686.5879 688.4158 690.8125 692.8652 693.1555 695.8940 696.9135 699.2139 890.5321 891.2904 899.1957 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 0.698531 -0.398765 -0.397176 -0.400862 -0.821875 0.519600 0.522104 0.473853 0.471648 -0.940286 0.469373 -0.926797 0.468015 0.469163 0.467878 -0.893119 0.473569 -0.873342 0.467753 -0.855662 0.484692 0.478054 -0.901819 0.465520 0.461167 -0.909605 0.468420 0.459966 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 4.3015 9.3988 9.3972 9.4009 8.8219 0.4804 0.4779 0.5261 0.5284 8.9403 0.5306 8.9268 0.5320 0.5308 0.5321 8.8931 0.5264 8.8733 0.5322 8.8557 0.5153 0.5219 8.9018 0.5345 0.5388 8.9096 0.5316 0.5400 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 0.6985 -0.3988 -0.3972 -0.4009 -0.8219 0.5196 0.5221 0.4739 0.4716 -0.9403 0.4694 -0.9268 0.4680 0.4692 0.4679 -0.8931 0.4736 -0.8733 0.4678 -0.8557 0.4847 0.4781 -0.9018 0.4655 0.4612 -0.9096 0.4684 0.4600 3.6728 1.0009 1.0016 1.0033 1.8055 0.7527 0.7435 0.7605 0.7622 1.6312 0.8081 1.6474 0.8009 0.8056 0.8047 1.7040 0.7998 1.6814 0.7797 1.7413 0.7508 0.7634 1.6507 0.8026 0.7799 1.6413 0.8032 0.7754 3.6728 1.0009 1.0016 1.0033 1.8055 0.7527 0.7435 0.7605 0.7622 1.6312 0.8081 1.6474 0.8009 0.8056 0.8047 1.7040 0.7998 1.6814 0.7797 1.7413 0.7508 0.7634 1.6507 0.8026 0.7799 1.6413 0.8032 0.7754 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.9321 0.9454 0.9403 0.7758 0.5063 0.4634 0.2417 0.2769 0.7588 0.7638 0.6339 0.6518 0.1718 0.6831 0.6647 0.1161 0.1531 0.1385 0.6285 0.1371 0.1672 0.7424 0.7488 0.7390 0.1138 0.6880 0.7606 0.6655 0.7698 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 10 25 11 12 11 14 12 19 13 17 14 15 15 16 15 26 16 22 17 18 19 20 19 21 19 23 22 23 22 24 25 26 25 27 -0.011598789 -934.231250209830 6.88707 -4.41191 2.47516 15.73416 -14.99539 0.73878 0.61900 -2.47249 -1.85348 3.17925 8.08100 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:-.4712,-1.4232,-.0434;-1.7035,-2.0714,.0367;.5568,-2.3544,-.1483;-.46,-.5741,-1.1507;-.2817,-.6476,1.2219;.6472,-.2095,1.3438;-1.0131,.1147,1.377;1.9546,3.2862,-.3413;-4.4702,.1015,-.0287;-1.9665,1.1295,1.5238;-1.7685,1.7407,.7687;1.9478,.5071,1.5216;2.5931,-.0229,1.0151;-2.8218,.6956,1.2982;1.8155,1.3072,.9676;1.4387,2.4734,-.3259;1.787,1.918,-1.0665;-4.1891,-.2794,.8098;-3.703,-1.0715,.5546;3.4747,-.9725,-.2961;4.3893,-1.2644,-.2165;2.9541,-1.7803,-.3648;2.3566,.7669,-2.1983;2.8426,.1594,-1.61;1.5465,.2893,-2.406;-1.2787,2.6796,-.563;-.2992,2.6538,-.5058;-1.4874,2.1101,-1.3106; 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 939.7835464422 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 2.039e-02 Time for diagonalization 0.017 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 0.033 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:-.4712,-1.4232,-.0434;-1.7035,-2.0714,.0367;.5568,-2.3544,-.1483;-.46,-.5741,-1.1507;-.2817,-.6476,1.2219;.6472,-.2095,1.3438;-1.0131,.1147,1.377;1.9546,3.2862,-.3413;-4.4702,.1015,-.0287;-1.9665,1.1295,1.5238;-1.7685,1.7407,.7687;1.9478,.5071,1.5216;2.5931,-.0229,1.0151;-2.8218,.6956,1.2982;1.8155,1.3072,.9676;1.4387,2.4734,-.3259;1.787,1.918,-1.0665;-4.1891,-.2794,.8098;-3.703,-1.0715,.5546;3.4747,-.9725,-.2961;4.3893,-1.2644,-.2165;2.9541,-1.7803,-.3648;2.3566,.7669,-2.1983;2.8426,.1594,-1.61;1.5465,.2893,-2.406;-1.2787,2.6796,-.563;-.2992,2.6538,-.5058;-1.4874,2.1101,-1.3106; 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 1984 GEPOL Volume 1270.1394 GEPOL Surface-area 932.3988 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31498522 939.78354644 -1874.09853166 -3167.83496515 1293.73643349 -0.07788512 -1862.82196799 928.50698278 2.00625521 56.000070104248 56.000070104248 112.000140208496 -59.249298971415 -5.082044625643 -64.331343597058 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 -681.6413 -681.6221 -681.5936 -530.9549 -530.8464 -530.5523 -530.4777 -530.3418 -530.3099 -530.2958 -530.1776 -192.1926 -35.6529 -34.3532 -34.3015 -31.2931 -30.8412 -30.6013 -30.5614 -30.3022 -30.1929 -29.8819 -29.7882 -17.5922 -17.0810 -16.5374 -16.2881 -16.2789 -16.0762 -16.0560 -16.0226 -15.9531 -15.8789 -15.2589 -14.9741 -13.5646 -13.4065 -13.0215 -12.9011 -12.8100 -12.6780 -12.5189 -12.4121 -12.2173 -12.1480 -11.8791 -11.6881 -11.5090 -11.2698 -10.6116 -10.3760 -10.3122 -10.2554 -10.1724 -10.1111 -10.0284 2.7353 3.4645 4.0076 4.8385 5.0702 5.5954 6.0291 6.1289 6.8069 7.2782 7.7304 7.8160 8.2215 8.4868 8.6017 9.0608 9.2152 9.8134 10.2998 10.5589 11.6201 12.9616 13.9012 14.8928 21.5237 22.1193 22.7650 22.9992 23.1938 23.5986 24.1064 24.2120 24.8100 24.9591 25.0575 25.6231 25.9546 26.1670 26.5544 26.7462 27.2294 27.4924 27.6406 28.1403 28.5462 28.8863 29.2446 29.7458 29.8409 29.9673 30.5266 30.7908 30.9863 31.3924 31.6624 31.9787 32.2520 32.4128 32.5578 32.7249 33.0528 33.2008 33.4396 33.8557 34.0720 34.2323 34.9091 35.1611 35.6401 36.2617 36.5668 36.7658 36.9807 37.4966 37.9173 38.5571 38.8642 39.4261 40.5854 41.3211 42.1361 45.1183 46.0978 46.5177 47.1977 47.4962 47.6234 47.8323 47.9066 47.9529 47.9997 48.1117 48.1540 48.2261 48.2748 48.3475 48.3853 48.5145 48.6370 48.6912 48.7243 48.8268 48.9799 49.0699 49.1851 49.3016 49.8702 50.5357 51.6641 52.0572 52.4177 52.5661 53.0700 53.3661 54.0398 54.6708 54.8098 55.4851 56.7579 60.7076 65.0790 65.2296 66.9937 67.0939 67.5780 68.3605 68.9458 69.4845 69.6957 70.1947 71.8466 72.6053 72.7810 73.7426 74.2601 74.5389 74.8727 75.7561 76.9353 80.6553 82.8010 88.0026 89.0457 89.0877 270.3712 686.5887 688.4145 690.8125 692.8653 693.1564 695.8953 696.9148 699.2129 890.5330 891.2933 899.1973 -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 0.698496 -0.398741 -0.397145 -0.400868 -0.821922 0.519607 0.522110 0.473836 0.471667 -0.940251 0.469362 -0.926770 0.468010 0.469158 0.467863 -0.893080 0.473553 -0.873379 0.467764 -0.855659 0.484701 0.478042 -0.901807 0.465513 0.461163 -0.909607 0.468416 0.459966 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 4.3015 9.3987 9.3971 9.4009 8.8219 0.4804 0.4779 0.5262 0.5283 8.9403 0.5306 8.9268 0.5320 0.5308 0.5321 8.8931 0.5264 8.8734 0.5322 8.8557 0.5153 0.5220 8.9018 0.5345 0.5388 8.9096 0.5316 0.5400 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 0.6985 -0.3987 -0.3971 -0.4009 -0.8219 0.5196 0.5221 0.4738 0.4717 -0.9403 0.4694 -0.9268 0.4680 0.4692 0.4679 -0.8931 0.4736 -0.8734 0.4678 -0.8557 0.4847 0.4780 -0.9018 0.4655 0.4612 -0.9096 0.4684 0.4600 3.6728 1.0009 1.0016 1.0033 1.8054 0.7527 0.7435 0.7605 0.7621 1.6312 0.8081 1.6474 0.8009 0.8056 0.8047 1.7041 0.7998 1.6814 0.7797 1.7413 0.7508 0.7634 1.6507 0.8026 0.7799 1.6413 0.8032 0.7754 3.6728 1.0009 1.0016 1.0033 1.8054 0.7527 0.7435 0.7605 0.7621 1.6312 0.8081 1.6474 0.8009 0.8056 0.8047 1.7041 0.7998 1.6814 0.7797 1.7413 0.7508 0.7634 1.6507 0.8026 0.7799 1.6413 0.8032 0.7754 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9322 0.9455 0.9403 0.7758 0.5063 0.4634 0.2418 0.2769 0.7588 0.7638 0.6340 0.6518 0.1718 0.6831 0.6647 0.1161 0.1531 0.1385 0.6285 0.1371 0.1672 0.7424 0.7488 0.7390 0.1138 0.6880 0.7606 0.6655 0.7698 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 10 25 11 12 11 14 12 19 13 17 14 15 15 16 15 26 16 22 17 18 19 20 19 21 19 23 22 23 22 24 25 26 25 27 -0.011598789 -934.231234154138 6.88707 -4.41193 2.47514 15.73416 -14.99540 0.73877 0.61900 -2.47244 -1.85344 3.17921 8.08090