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:1.0921,-.5467,1.0476;-.0398,-1.3449,1.1583;1.0218,.5189,1.9565;2.2337,-1.2942,1.311;1.165,-.0141,-.3479;1.4971,.9571,-.4485;.2765,-.107,-.9405;-2.1725,1.5542,.5981;-.9217,1.2347,2.311;-.8731,-.1754,-1.7089;-1.2236,-1.095,-1.6033;1.8718,2.3855,-.6858;2.1225,2.7611,.1653;-1.5039,.4325,-1.2608;1.0203,2.8354,-.9272;-2.2832,1.7113,-.3697;-3.2216,1.8719,-.5126;-1.8847,1.2407,2.2542;-2.127,.3137,2.3583;-.4567,3.5286,-1.3383;-.5227,3.4264,-2.2938;-1.1441,2.9288,-.9803;1.0451,-3.5785,-1.2601;1.3174,-3.3794,-.3575;1.4765,-2.8965,-1.7872;-1.5891,-2.746,-1.3854;-.6747,-3.098,-1.337;-1.9029,-2.7809,-.4762; 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 932.3017979716 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 1.934e-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 0.018 sec Total time needed 0.032 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:1.0921,-.5467,1.0476;-.0398,-1.3449,1.1583;1.0218,.5189,1.9565;2.2337,-1.2942,1.311;1.165,-.0141,-.3479;1.4971,.9571,-.4485;.2765,-.107,-.9405;-2.1725,1.5542,.5981;-.9217,1.2347,2.311;-.8731,-.1754,-1.7089;-1.2236,-1.095,-1.6033;1.8718,2.3855,-.6858;2.1225,2.7611,.1653;-1.5039,.4325,-1.2608;1.0203,2.8354,-.9272;-2.2832,1.7113,-.3697;-3.2216,1.8719,-.5126;-1.8847,1.2407,2.2542;-2.127,.3137,2.3583;-.4567,3.5286,-1.3383;-.5227,3.4264,-2.2938;-1.1441,2.9288,-.9803;1.0451,-3.5785,-1.2601;1.3174,-3.3794,-.3575;1.4765,-2.8965,-1.7872;-1.5891,-2.746,-1.3854;-.6747,-3.098,-1.337;-1.9029,-2.7809,-.4762; 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 2006 GEPOL Volume 1280.4636 GEPOL Surface-area 965.5486 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.30797460 932.30179797 -1866.60977257 -3152.40963482 1285.79986225 -0.07594859 -1862.83790117 928.52992657 2.00622279 55.999938163356 55.999938163356 111.999876326713 -59.253994747227 -5.080987367925 -64.334982115152 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 -681.7072 -681.5917 -681.4955 -530.9171 -530.5756 -530.5561 -530.4889 -530.4616 -530.3288 -530.2246 -530.2079 -192.1727 -35.6446 -34.3575 -34.2647 -31.2805 -30.7169 -30.5972 -30.4856 -30.3619 -30.1267 -29.9066 -29.8073 -17.6104 -17.1068 -16.4447 -16.2654 -16.2409 -16.1654 -16.1226 -15.9727 -15.9339 -15.8839 -15.2594 -14.9723 -13.5253 -13.3439 -13.0620 -12.9134 -12.8046 -12.7038 -12.4088 -12.3345 -12.2060 -12.0619 -11.8318 -11.6531 -11.4866 -11.1881 -10.4368 -10.3579 -10.3380 -10.2759 -10.2379 -10.1099 -10.0581 2.8551 3.4577 4.1034 4.5118 4.8656 5.2325 5.8093 6.1827 6.5143 7.2271 7.5809 7.8608 8.0741 8.3362 8.9809 9.2029 9.5556 9.8938 10.2110 10.8930 11.6817 13.6335 13.9038 15.1643 21.7428 21.9182 22.6542 23.2164 23.3281 23.8178 23.9182 24.2276 24.6499 24.9958 25.1884 25.6132 25.7717 25.7973 26.3788 26.9085 27.0102 27.3448 27.7204 27.9207 28.2051 28.6956 28.8930 29.6541 29.8006 30.2351 30.4741 31.0234 31.0775 31.2954 31.5510 31.8212 32.1024 32.2900 32.5245 32.8566 33.0030 33.1738 33.5392 33.7382 33.9887 34.3472 34.4659 34.7968 35.4162 35.5940 36.1567 36.4409 36.6209 36.9150 37.3061 37.4904 38.1947 38.7685 40.2525 41.1024 42.0289 45.0498 45.7026 45.8359 47.1010 47.3358 47.7093 47.8087 47.9157 48.0703 48.1188 48.1793 48.3240 48.3474 48.3791 48.4270 48.4948 48.5672 48.6320 48.7172 48.9354 49.0276 49.1167 49.1902 49.2954 49.4631 50.0830 50.2689 50.9574 51.4818 52.1958 52.6964 52.9340 53.7033 53.8503 54.4826 55.2111 56.0388 56.8002 60.7534 64.9994 65.7123 66.3766 67.1502 68.2556 68.3865 68.9239 69.6211 70.3154 70.7149 71.9267 72.5132 72.6765 73.9358 74.1317 75.0549 75.2322 75.6410 77.4235 81.2216 82.9741 88.0527 88.8388 88.9528 270.3314 687.2271 688.0689 690.4836 692.2020 694.1325 695.5846 696.8382 699.5877 890.7386 891.2564 899.4083 -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 0.698567 -0.403353 -0.407626 -0.393082 -0.827784 0.523057 0.525099 0.478250 0.473797 -0.942061 0.470594 -0.908124 0.471996 0.476110 0.474011 -0.894093 0.474917 -0.879119 0.470930 -0.907791 0.463495 0.468919 -0.871642 0.476647 0.471240 -0.906281 0.462295 0.461031 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 9.4034 9.4076 9.3931 8.8278 0.4769 0.4749 0.5217 0.5262 8.9421 0.5294 8.9081 0.5280 0.5239 0.5260 8.8941 0.5251 8.8791 0.5291 8.9078 0.5365 0.5311 8.8716 0.5234 0.5288 8.9063 0.5377 0.5390 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 -0.4034 -0.4076 -0.3931 -0.8278 0.5231 0.5251 0.4783 0.4738 -0.9421 0.4706 -0.9081 0.4720 0.4761 0.4740 -0.8941 0.4749 -0.8791 0.4709 -0.9078 0.4635 0.4689 -0.8716 0.4766 0.4712 -0.9063 0.4623 0.4610 3.6795 0.9957 0.9997 1.0078 1.7980 0.7491 0.7403 0.7945 0.7809 1.6290 0.8087 1.6598 0.7633 0.7972 0.8026 1.7024 0.7597 1.6812 0.7648 1.6436 0.7691 0.8024 1.6827 0.7629 0.7633 1.6445 0.8097 0.7741 3.6795 0.9957 0.9997 1.0078 1.7980 0.7491 0.7403 0.7945 0.7809 1.6290 0.8087 1.6598 0.7633 0.7972 0.8026 1.7024 0.7597 1.6812 0.7648 1.6436 0.7691 0.8024 1.6827 0.7629 0.7633 1.6445 0.8097 0.7741 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9391 0.9029 0.9718 0.7748 0.5107 0.4516 0.2317 0.2840 0.6317 0.1611 0.7228 0.6316 0.6500 0.1732 0.7604 0.6264 0.1418 0.1745 0.7577 0.1321 0.7613 0.7706 0.6686 0.7497 0.7619 0.1402 0.6693 0.7700 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 7 17 8 17 9 10 9 13 10 25 11 12 11 14 13 15 14 19 15 16 15 21 17 18 19 20 19 21 22 23 22 24 22 26 25 26 25 27 -0.011295481 -934.227999711488 -12.01080 9.81262 -2.19817 7.25975 -5.99152 1.26823 -12.56185 12.11389 -0.44796 2.57702 6.55026 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:1.0903,-.5466,1.0466;-.0418,-1.3446,1.1563;1.0176,.5186,1.9557;2.2323,-1.2938,1.3115;1.1655,-.0149,-.3494;1.4981,.9561,-.4515;.2756,-.1074,-.9402;-2.1735,1.5515,.5988;-.9154,1.2205,2.3031;-.8715,-.1768,-1.7111;-1.2223,-1.0964,-1.604;1.8716,2.3853,-.6875;2.1239,2.7603,.1635;-1.5019,.4312,-1.2624;1.0198,2.8363,-.9262;-2.2814,1.7086,-.3696;-3.2195,1.8688,-.514;-1.8791,1.2458,2.2554;-2.1374,.3241,2.3651;-.4573,3.5295,-1.3352;-.5238,3.432,-2.2906;-1.1443,2.9278,-.9799;1.0471,-3.5758,-1.262;1.3157,-3.3841,-.3575;1.4761,-2.8869,-1.7808;-1.5882,-2.7459,-1.3847;-.6737,-3.0973,-1.3356;-1.9037,-2.7823,-.476; 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 932.5093912357 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 1.927e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.038 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:1.0903,-.5466,1.0466;-.0418,-1.3446,1.1563;1.0176,.5186,1.9557;2.2323,-1.2938,1.3115;1.1655,-.0149,-.3494;1.4981,.9561,-.4515;.2756,-.1074,-.9402;-2.1735,1.5515,.5988;-.9154,1.2205,2.3031;-.8715,-.1768,-1.7111;-1.2223,-1.0964,-1.604;1.8716,2.3853,-.6875;2.1239,2.7603,.1635;-1.5019,.4312,-1.2624;1.0198,2.8363,-.9262;-2.2814,1.7086,-.3696;-3.2195,1.8688,-.514;-1.8791,1.2458,2.2554;-2.1374,.3241,2.3651;-.4573,3.5295,-1.3352;-.5238,3.432,-2.2906;-1.1443,2.9278,-.9799;1.0471,-3.5758,-1.262;1.3157,-3.3841,-.3575;1.4761,-2.8869,-1.7808;-1.5882,-2.7459,-1.3847;-.6737,-3.0973,-1.3356;-1.9037,-2.7823,-.476; 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 2003 GEPOL Volume 1279.8642 GEPOL Surface-area 965.3486 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.30808431 932.50939124 -1866.81747554 -3152.81485619 1285.99738065 -0.07600808 -1862.83967339 928.53158908 2.00622111 55.999942126916 55.999942126916 111.999884253832 -59.254247184081 -5.081067006933 -64.335314191014 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 -681.7152 -681.5941 -681.4977 -530.9165 -530.5792 -530.5463 -530.4882 -530.4629 -530.3356 -530.2211 -530.2084 -192.1793 -35.6488 -34.3633 -34.2669 -31.2810 -30.7171 -30.6011 -30.4881 -30.3628 -30.1282 -29.9085 -29.8078 -17.6114 -17.1061 -16.4427 -16.2643 -16.2392 -16.1623 -16.1258 -15.9756 -15.9357 -15.8846 -15.2622 -14.9739 -13.5292 -13.3454 -13.0691 -12.9163 -12.8035 -12.7058 -12.4115 -12.3380 -12.2091 -12.0635 -11.8344 -11.6565 -11.4913 -11.1930 -10.4351 -10.3578 -10.3377 -10.2768 -10.2393 -10.1102 -10.0592 2.8577 3.4618 4.1066 4.5153 4.8669 5.2356 5.8134 6.1862 6.5315 7.2307 7.5795 7.8559 8.0731 8.3362 8.9833 9.2161 9.5562 9.8937 10.2171 10.8908 11.6722 13.6423 13.8902 15.1607 21.7399 21.9139 22.6531 23.2208 23.3231 23.8180 23.9252 24.2294 24.6497 24.9995 25.1914 25.6158 25.7752 25.7986 26.3806 26.9120 27.0175 27.3485 27.7232 27.9220 28.2086 28.6941 28.8876 29.6539 29.7967 30.2543 30.4830 31.0342 31.0781 31.3135 31.5646 31.8175 32.1195 32.2920 32.5271 32.8627 33.0050 33.1633 33.5365 33.7349 33.9836 34.3477 34.4677 34.7899 35.4105 35.5908 36.1586 36.4298 36.6078 36.9198 37.3072 37.4825 38.1965 38.7508 40.2559 41.1051 42.0855 45.0389 45.7044 45.8258 47.0990 47.3553 47.7072 47.8037 47.9119 48.0709 48.1152 48.1807 48.3276 48.3460 48.3767 48.4267 48.4954 48.5689 48.6313 48.7174 48.9347 49.0256 49.1086 49.2043 49.2903 49.4659 50.0817 50.2820 50.9538 51.4764 52.2142 52.6976 52.9343 53.7162 53.8451 54.4828 55.2081 56.0188 56.7901 60.7455 65.0229 65.7948 66.3824 67.1382 68.2720 68.3933 68.9279 69.6415 70.3170 70.6983 71.9314 72.5350 72.6936 73.9388 74.1307 75.0487 75.2338 75.6418 77.4241 81.2110 82.9716 88.0497 88.8334 88.9528 270.3177 687.2437 688.0999 690.5034 692.2152 694.1392 695.5893 696.8396 699.6081 890.7354 891.2427 899.4015 -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 0.699224 -0.403340 -0.407421 -0.393298 -0.827852 0.523008 0.525131 0.478150 0.474010 -0.942090 0.470635 -0.908120 0.471982 0.476145 0.474020 -0.894011 0.474872 -0.879980 0.470780 -0.907767 0.463489 0.468921 -0.871490 0.476566 0.471204 -0.906198 0.462321 0.461108 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 4.3008 9.4033 9.4074 9.3933 8.8279 0.4770 0.4749 0.5218 0.5260 8.9421 0.5294 8.9081 0.5280 0.5239 0.5260 8.8940 0.5251 8.8800 0.5292 8.9078 0.5365 0.5311 8.8715 0.5234 0.5288 8.9062 0.5377 0.5389 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 0.6992 -0.4033 -0.4074 -0.3933 -0.8279 0.5230 0.5251 0.4782 0.4740 -0.9421 0.4706 -0.9081 0.4720 0.4761 0.4740 -0.8940 0.4749 -0.8800 0.4708 -0.9078 0.4635 0.4689 -0.8715 0.4766 0.4712 -0.9062 0.4623 0.4611 3.6785 0.9957 1.0004 1.0075 1.7979 0.7492 0.7402 0.7946 0.7814 1.6291 0.8086 1.6598 0.7633 0.7971 0.8025 1.7025 0.7597 1.6802 0.7648 1.6436 0.7691 0.8024 1.6829 0.7629 0.7634 1.6446 0.8097 0.7741 3.6785 0.9957 1.0004 1.0075 1.7979 0.7492 0.7402 0.7946 0.7814 1.6291 0.8086 1.6598 0.7633 0.7971 0.8025 1.7025 0.7597 1.6802 0.7648 1.6436 0.7691 0.8024 1.6829 0.7629 0.7634 1.6446 0.8097 0.7741 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.9393 0.9015 0.9717 0.7749 0.5108 0.4512 0.2316 0.2844 0.6317 0.1612 0.7211 0.6313 0.6500 0.1734 0.7605 0.6263 0.1417 0.1745 0.7578 0.1321 0.7616 0.7706 0.6685 0.7499 0.7618 0.1402 0.6693 0.7699 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 7 17 8 17 9 10 9 13 10 25 11 12 11 14 13 15 14 19 15 16 15 21 17 18 19 20 19 21 22 23 22 24 22 26 25 26 25 27 -0.011301714 -934.228014912654 -12.00500 9.79258 -2.21242 7.25170 -5.99575 1.25596 -12.55030 12.10693 -0.44337 2.58240 6.56395 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:1.0903,-.5466,1.0466;-.0418,-1.3446,1.1563;1.0176,.5186,1.9557;2.2323,-1.2938,1.3115;1.1655,-.0149,-.3494;1.4981,.9561,-.4515;.2756,-.1074,-.9402;-2.1735,1.5515,.5988;-.9154,1.2205,2.3031;-.8715,-.1768,-1.7111;-1.2223,-1.0964,-1.604;1.8716,2.3853,-.6875;2.1239,2.7603,.1635;-1.5019,.4312,-1.2624;1.0198,2.8363,-.9262;-2.2814,1.7086,-.3696;-3.2195,1.8688,-.514;-1.8791,1.2458,2.2554;-2.1374,.3241,2.3651;-.4573,3.5295,-1.3352;-.5238,3.432,-2.2906;-1.1443,2.9278,-.9799;1.0471,-3.5758,-1.262;1.3157,-3.3841,-.3575;1.4761,-2.8869,-1.7808;-1.5882,-2.7459,-1.3847;-.6737,-3.0973,-1.3356;-1.9037,-2.7823,-.476; 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 932.5093912357 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 1.927e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.023 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:1.0903,-.5466,1.0466;-.0418,-1.3446,1.1563;1.0176,.5186,1.9557;2.2323,-1.2938,1.3115;1.1655,-.0149,-.3494;1.4981,.9561,-.4515;.2756,-.1074,-.9402;-2.1735,1.5515,.5988;-.9154,1.2205,2.3031;-.8715,-.1768,-1.7111;-1.2223,-1.0964,-1.604;1.8716,2.3853,-.6875;2.1239,2.7603,.1635;-1.5019,.4312,-1.2624;1.0198,2.8363,-.9262;-2.2814,1.7086,-.3696;-3.2195,1.8688,-.514;-1.8791,1.2458,2.2554;-2.1374,.3241,2.3651;-.4573,3.5295,-1.3352;-.5238,3.432,-2.2906;-1.1443,2.9278,-.9799;1.0471,-3.5758,-1.262;1.3157,-3.3841,-.3575;1.4761,-2.8869,-1.7808;-1.5882,-2.7459,-1.3847;-.6737,-3.0973,-1.3356;-1.9037,-2.7823,-.476; 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 2003 GEPOL Volume 1279.8642 GEPOL Surface-area 965.3486 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.30808566 932.50939124 -1866.81747690 -3152.81482478 1285.99734789 -0.07600793 -1862.83973706 928.53165140 2.00622104 55.999942126438 55.999942126438 111.999884252876 -59.254248561286 -5.081067259317 -64.335315820603 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 -681.7214 -681.5926 -681.4954 -530.9130 -530.5762 -530.5509 -530.4870 -530.4617 -530.3349 -530.2234 -530.2081 -192.1791 -35.6491 -34.3643 -34.2663 -31.2801 -30.7164 -30.6019 -30.4885 -30.3625 -30.1281 -29.9088 -29.8076 -17.6110 -17.1055 -16.4426 -16.2640 -16.2390 -16.1619 -16.1268 -15.9761 -15.9358 -15.8847 -15.2623 -14.9740 -13.5293 -13.3452 -13.0692 -12.9167 -12.8041 -12.7056 -12.4116 -12.3380 -12.2088 -12.0635 -11.8347 -11.6563 -11.4914 -11.1927 -10.4345 -10.3572 -10.3388 -10.2763 -10.2388 -10.1107 -10.0592 2.8577 3.4616 4.1066 4.5153 4.8668 5.2355 5.8131 6.1863 6.5317 7.2307 7.5796 7.8558 8.0731 8.3360 8.9834 9.2162 9.5563 9.8938 10.2174 10.8909 11.6726 13.6425 13.8901 15.1608 21.7399 21.9140 22.6532 23.2208 23.3232 23.8177 23.9252 24.2296 24.6497 24.9993 25.1915 25.6162 25.7749 25.7987 26.3806 26.9121 27.0172 27.3486 27.7231 27.9219 28.2085 28.6939 28.8877 29.6540 29.7968 30.2546 30.4832 31.0344 31.0779 31.3128 31.5645 31.8178 32.1192 32.2922 32.5270 32.8627 33.0050 33.1633 33.5367 33.7349 33.9836 34.3478 34.4678 34.7896 35.4108 35.5906 36.1588 36.4298 36.6078 36.9198 37.3072 37.4825 38.1966 38.7508 40.2562 41.1054 42.0852 45.0389 45.7045 45.8257 47.0985 47.3558 47.7073 47.8035 47.9116 48.0711 48.1154 48.1807 48.3281 48.3461 48.3761 48.4267 48.4953 48.5689 48.6313 48.7171 48.9350 49.0247 49.1083 49.2045 49.2904 49.4664 50.0822 50.2824 50.9540 51.4770 52.2141 52.6978 52.9346 53.7160 53.8450 54.4829 55.2082 56.0187 56.7904 60.7460 65.0219 65.7955 66.3825 67.1383 68.2718 68.3932 68.9281 69.6418 70.3171 70.6985 71.9316 72.5340 72.6943 73.9387 74.1305 75.0489 75.2339 75.6420 77.4247 81.2116 82.9722 88.0496 88.8337 88.9524 270.3179 687.2426 688.0995 690.5037 692.2156 694.1393 695.5894 696.8405 699.6103 890.7352 891.2413 899.4011 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 0.699228 -0.403329 -0.407477 -0.393281 -0.827802 0.522993 0.525121 0.478137 0.473993 -0.942088 0.470632 -0.908107 0.471977 0.476141 0.474017 -0.893994 0.474867 -0.879947 0.470773 -0.907799 0.463506 0.468928 -0.871551 0.476597 0.471224 -0.906193 0.462325 0.461107 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 4.3008 9.4033 9.4075 9.3933 8.8278 0.4770 0.4749 0.5219 0.5260 8.9421 0.5294 8.9081 0.5280 0.5239 0.5260 8.8940 0.5251 8.8799 0.5292 8.9078 0.5365 0.5311 8.8716 0.5234 0.5288 8.9062 0.5377 0.5389 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 0.6992 -0.4033 -0.4075 -0.3933 -0.8278 0.5230 0.5251 0.4781 0.4740 -0.9421 0.4706 -0.9081 0.4720 0.4761 0.4740 -0.8940 0.4749 -0.8799 0.4708 -0.9078 0.4635 0.4689 -0.8716 0.4766 0.4712 -0.9062 0.4623 0.4611 3.6785 0.9957 1.0003 1.0075 1.7980 0.7492 0.7402 0.7946 0.7814 1.6291 0.8086 1.6598 0.7633 0.7971 0.8025 1.7025 0.7597 1.6802 0.7648 1.6436 0.7691 0.8024 1.6828 0.7628 0.7634 1.6447 0.8097 0.7741 3.6785 0.9957 1.0003 1.0075 1.7980 0.7492 0.7402 0.7946 0.7814 1.6291 0.8086 1.6598 0.7633 0.7971 0.8025 1.7025 0.7597 1.6802 0.7648 1.6436 0.7691 0.8024 1.6828 0.7628 0.7634 1.6447 0.8097 0.7741 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9393 0.9014 0.9717 0.7749 0.5109 0.4512 0.2316 0.2844 0.6317 0.1612 0.7211 0.6313 0.6500 0.1734 0.7605 0.6263 0.1417 0.1745 0.7578 0.1321 0.7616 0.7706 0.6685 0.7499 0.7618 0.1402 0.6693 0.7699 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 7 17 8 17 9 10 9 13 10 25 11 12 11 14 13 15 14 19 15 16 15 21 17 18 19 20 19 21 22 23 22 24 22 26 25 26 25 27 -0.011301714 -934.228016265965 -12.00500 9.79270 -2.21230 7.25170 -5.99579 1.25591 -12.55030 12.10683 -0.44346 2.58229 6.56367