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 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.8036,-.1788,-.0825;-3.147,-.5879,-.2224;-1.0509,-1.3079,.3189;-1.3355,.2526,-1.3333;-1.6756,.9236,.8438;-1.8564,.6518,1.7506;.92,-.0986,2.7815;1.277,1.4787,1.4285;1.1904,-2.2868,.7152;1.4977,1.8339,-1.6794;.6532,1.9314,-2.1305;1.8417,-.8417,-1.8815;.9601,-1.1496,-2.1144;1.2769,1.965,-.7249;1.7436,.1367,-1.8043;.8131,2.1641,.9033;-.1022,1.8264,.8702;1.7994,.0887,2.4279;1.9392,-.6203,1.7591;2.0654,-1.9036,.5985;2.022,-1.4924,-.2962; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 654.7074998456 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 2.325e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.021 sec -1 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.8036,-.1788,-.0825;-3.147,-.5879,-.2224;-1.0509,-1.3079,.3189;-1.3355,.2526,-1.3333;-1.6756,.9236,.8438;-1.8564,.6518,1.7506;.92,-.0986,2.7815;1.277,1.4787,1.4285;1.1904,-2.2868,.7152;1.4977,1.8339,-1.6794;.6532,1.9314,-2.1305;1.8417,-.8417,-1.8815;.9601,-1.1496,-2.1144;1.2769,1.965,-.7249;1.7436,.1367,-1.8043;.8131,2.1641,.9033;-.1022,1.8264,.8702;1.7994,.0887,2.4279;1.9392,-.6203,1.7591;2.0654,-1.9036,.5985;2.022,-1.4924,-.2962; 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 1527 GEPOL Volume 1048.3449 GEPOL Surface-area 781.5418 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.27257570 654.70749985 -1435.98007555 -2403.27464459 967.29456904 -0.12129468 -1557.82743504 776.55485933 2.00607519 46.000013794004 46.000013794004 92.000027588009 -49.197554502992 -4.182254330660 -53.379808833651 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.0420 -681.0265 -680.9120 -529.9767 -529.9617 -529.9590 -529.9462 -529.6838 -529.5969 -191.3464 -34.9540 -33.6886 -33.5874 -30.3087 -30.0230 -29.9583 -29.5166 -29.5091 -29.2288 -16.7083 -15.7930 -15.7445 -15.7285 -15.6445 -15.5594 -15.3066 -14.6024 -14.4686 -12.8856 -12.7455 -12.5934 -12.4073 -12.1686 -12.1329 -12.0213 -11.9009 -11.4382 -11.3639 -10.9304 -10.5470 -9.9309 -9.9000 -9.7893 -9.7552 -9.6619 -9.4571 3.0849 4.1303 4.5914 5.3383 6.0067 6.5200 7.4115 7.7985 7.9001 8.4894 8.7422 9.0360 9.7977 9.9944 10.3905 13.0956 13.3967 13.7319 15.4756 21.8396 23.0137 23.4062 24.2091 24.4734 24.8508 25.1695 25.4150 25.6664 26.4107 27.0399 27.5109 27.5522 27.7175 28.0754 28.2137 28.9664 29.2254 30.2422 30.5371 30.8823 31.0437 31.7460 31.9398 32.1984 32.5685 32.9124 33.0469 33.1881 33.5141 33.9015 34.3662 34.6030 35.0427 35.4452 35.7875 36.6501 36.9633 37.1826 37.4339 37.7305 38.2751 38.5443 39.3406 40.1302 41.3548 45.3841 46.6706 47.0463 47.8424 47.8541 48.3411 48.3549 48.4313 48.5025 48.7889 48.7992 48.8739 48.9620 48.9660 49.0214 49.2321 49.4260 49.4913 49.5792 49.6073 49.9849 51.1409 51.5368 51.7396 52.2140 52.6089 53.9742 54.5203 54.7904 55.1616 56.8616 63.4584 66.2849 66.8827 67.2545 68.2798 68.4030 69.0893 70.1902 70.6880 72.1656 73.8255 74.3209 75.2419 75.5870 75.9235 75.9621 83.7578 87.1169 89.2131 89.3333 271.0098 688.6535 689.4149 693.9963 694.9182 695.7423 696.5549 890.4938 891.0128 898.4657 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.653551 -0.427566 -0.431061 -0.423448 -0.765302 0.465055 0.453371 0.447166 0.451148 -0.920440 0.453592 -0.919301 0.455944 0.460248 0.459743 -0.952829 0.461378 -0.918310 0.457747 -0.920185 0.459500 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3464 9.4276 9.4311 9.4234 8.7653 0.5349 0.5466 0.5528 0.5489 8.9204 0.5464 8.9193 0.5441 0.5398 0.5403 8.9528 0.5386 8.9183 0.5423 8.9202 0.5405 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 0.6536 -0.4276 -0.4311 -0.4234 -0.7653 0.4651 0.4534 0.4472 0.4511 -0.9204 0.4536 -0.9193 0.4559 0.4602 0.4597 -0.9528 0.4614 -0.9183 0.4577 -0.9202 0.4595 3.7370 0.9603 0.9628 0.9638 1.8610 0.7613 0.7803 0.8277 0.7897 1.6224 0.7828 1.6235 0.7809 0.8178 0.8177 1.5929 0.8094 1.6192 0.8187 1.6220 0.8171 3.7370 0.9603 0.9628 0.9638 1.8610 0.7613 0.7803 0.8277 0.7897 1.6224 0.7828 1.6235 0.7809 0.8178 0.8177 1.5929 0.8094 1.6192 0.8187 1.6220 0.8171 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9280 0.9013 0.9083 0.9433 0.7532 0.1245 0.7765 0.6797 0.1495 0.7680 0.7731 0.6449 0.1663 0.7704 0.6511 0.1620 0.1727 0.6805 0.6588 0.1604 0.6557 0 1 0 2 0 3 0 4 4 5 4 16 6 17 7 15 7 17 8 19 9 10 9 13 9 14 11 12 11 14 11 20 13 15 15 16 17 18 18 19 19 20 -0.007766999 -781.209932802158 16.50134 -17.18509 -0.68375 3.67445 -4.32558 -0.65114 3.43042 -2.67192 0.75850 1.21113 3.07844 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 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.8073,-.1751,-.0868;-3.149,-.5911,-.2203;-1.049,-1.3022,.3084;-1.3483,.2614,-1.3403;-1.6778,.9246,.842;-1.8498,.6509,1.7485;.9287,-.1019,2.7857;1.2769,1.4809,1.4274;1.1942,-2.2867,.7189;1.4993,1.8319,-1.6752;.6553,1.927,-2.1277;1.8403,-.8441,-1.88;.9568,-1.1487,-2.1095;1.2763,1.964,-.7213;1.745,.1345,-1.8019;.8089,2.1643,.9034;-.1053,1.8207,.87;1.8004,.0912,2.4243;1.941,-.6199,1.758;2.0684,-1.9023,.6003;2.0237,-1.4944,-.2959; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 654.6842951502 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 2.326e-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 0.051 sec Total time needed 0.062 sec -1 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.8073,-.1751,-.0868;-3.149,-.5911,-.2203;-1.049,-1.3022,.3084;-1.3483,.2614,-1.3403;-1.6778,.9246,.842;-1.8498,.6509,1.7485;.9287,-.1019,2.7857;1.2769,1.4809,1.4274;1.1942,-2.2867,.7189;1.4993,1.8319,-1.6752;.6553,1.927,-2.1277;1.8403,-.8441,-1.88;.9568,-1.1487,-2.1095;1.2763,1.964,-.7213;1.745,.1345,-1.8019;.8089,2.1643,.9034;-.1053,1.8207,.87;1.8004,.0912,2.4243;1.941,-.6199,1.758;2.0684,-1.9023,.6003;2.0237,-1.4944,-.2959; 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 1527 GEPOL Volume 1048.0583 GEPOL Surface-area 781.3822 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -781.27259390 654.68429515 -1435.95688905 -2403.22215948 967.26527043 -0.12132443 -1557.83704519 776.56445130 2.00606278 46.000014057355 46.000014057355 92.000028114709 -49.198896481085 -4.182413863125 -53.381310344210 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.0381 -681.0217 -680.9105 -529.9793 -529.9629 -529.9413 -529.9342 -529.6809 -529.6226 -191.3478 -34.9510 -33.6853 -33.5844 -30.3127 -30.0271 -29.9609 -29.5231 -29.5165 -29.2367 -16.7162 -15.7964 -15.7436 -15.7301 -15.6499 -15.5602 -15.3122 -14.5991 -14.4694 -12.8885 -12.7496 -12.5981 -12.4039 -12.1651 -12.1320 -12.0236 -11.9013 -11.4363 -11.3629 -10.9273 -10.5539 -9.9303 -9.9014 -9.7884 -9.7510 -9.6578 -9.4692 3.0896 4.1373 4.5926 5.3459 6.0154 6.5307 7.4163 7.7929 7.9005 8.4970 8.7522 9.0398 9.8048 10.0062 10.4002 13.0941 13.3959 13.7340 15.4710 21.8341 23.0085 23.4043 24.2219 24.4726 24.8540 25.1668 25.4226 25.6663 26.4051 27.0250 27.5284 27.5616 27.7238 28.0718 28.2174 28.9818 29.2372 30.2442 30.5403 30.8825 31.0611 31.7555 31.9421 32.2096 32.5722 32.9211 33.0499 33.2024 33.5328 33.8960 34.3836 34.6115 35.0264 35.4531 35.7893 36.6476 36.9684 37.1876 37.4438 37.7393 38.2755 38.5322 39.2863 40.1344 41.3362 45.3822 46.6831 47.0385 47.8460 47.8576 48.3373 48.3553 48.4303 48.5034 48.7811 48.7982 48.8700 48.9609 48.9672 49.0214 49.2280 49.4231 49.4939 49.5620 49.6161 49.9666 51.1482 51.5343 51.7447 52.2039 52.6033 53.9687 54.5087 54.7815 55.1839 56.8604 63.4634 66.2853 66.8661 67.2696 68.2750 68.4390 69.1082 70.2003 70.7387 72.1753 73.8779 74.3414 75.2727 75.6252 75.9417 76.0031 83.7667 87.1032 89.2351 89.3087 271.0053 688.6615 689.4385 693.9807 694.9404 695.7486 696.5823 890.4891 891.0206 898.4678 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.653910 -0.427389 -0.430879 -0.424145 -0.765424 0.465390 0.453239 0.447390 0.451242 -0.920592 0.453443 -0.919222 0.456000 0.460217 0.459721 -0.953232 0.461496 -0.918487 0.457848 -0.920131 0.459608 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3461 9.4274 9.4309 9.4241 8.7654 0.5346 0.5468 0.5526 0.5488 8.9206 0.5466 8.9192 0.5440 0.5398 0.5403 8.9532 0.5385 8.9185 0.5422 8.9201 0.5404 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 0.6539 -0.4274 -0.4309 -0.4241 -0.7654 0.4654 0.4532 0.4474 0.4512 -0.9206 0.4534 -0.9192 0.4560 0.4602 0.4597 -0.9532 0.4615 -0.9185 0.4578 -0.9201 0.4596 3.7366 0.9605 0.9629 0.9629 1.8611 0.7610 0.7803 0.8274 0.7894 1.6222 0.7830 1.6237 0.7808 0.8179 0.8177 1.5926 0.8093 1.6189 0.8186 1.6221 0.8170 3.7366 0.9605 0.9629 0.9629 1.8611 0.7610 0.7803 0.8274 0.7894 1.6222 0.7830 1.6237 0.7808 0.8179 0.8177 1.5926 0.8093 1.6189 0.8186 1.6221 0.8170 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9283 0.9018 0.9075 0.9430 0.7529 0.1252 0.7767 0.6796 0.1493 0.7681 0.7732 0.6445 0.1663 0.7703 0.6511 0.1621 0.1732 0.6796 0.6584 0.1607 0.6555 0 1 0 2 0 3 0 4 4 5 4 16 6 17 7 15 7 17 8 19 9 10 9 13 9 14 11 12 11 14 11 20 13 15 15 16 17 18 18 19 19 20 -0.007766785 -781.209962048193 16.54571 -17.20931 -0.66360 3.63650 -4.30645 -0.66995 3.47530 -2.70072 0.77458 1.22031 3.10179 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 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.8089,-.1689,-.0927;-3.1481,-.5921,-.2255;-1.0448,-1.2923,.2996;-1.3544,.2742,-1.3469;-1.6816,.9293,.8375;-1.8453,.6545,1.7444;.9406,-.1024,2.7856;1.2706,1.4778,1.4288;1.2017,-2.2881,.7242;1.4979,1.8273,-1.6685;.6536,1.9207,-2.1212;1.8359,-.8485,-1.8773;.951,-1.1504,-2.1048;1.2736,1.9599,-.7147;1.7423,.13,-1.7974;.8015,2.1604,.9047;-.1131,1.8152,.8715;1.8092,.0912,2.4219;1.9467,-.616,1.7508;2.0747,-1.9024,.6019;2.0256,-1.4942,-.294; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 654.9274190838 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 2.325e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.017 sec -1 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.8089,-.1689,-.0927;-3.1481,-.5921,-.2255;-1.0448,-1.2923,.2996;-1.3544,.2742,-1.3469;-1.6816,.9293,.8375;-1.8453,.6545,1.7444;.9406,-.1024,2.7856;1.2706,1.4778,1.4288;1.2017,-2.2881,.7242;1.4979,1.8273,-1.6685;.6536,1.9207,-2.1212;1.8359,-.8485,-1.8773;.951,-1.1504,-2.1048;1.2736,1.9599,-.7147;1.7423,.13,-1.7974;.8015,2.1604,.9047;-.1131,1.8152,.8715;1.8092,.0912,2.4219;1.9467,-.616,1.7508;2.0747,-1.9024,.6019;2.0256,-1.4942,-.294; 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 1529 GEPOL Volume 1047.5878 GEPOL Surface-area 780.6487 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.27267432 654.92741908 -1436.20009340 -2403.68897928 967.48888588 -0.12141555 -1557.84158317 776.56890885 2.00605711 46.000009791672 46.000009791672 92.000019583343 -49.199612068591 -4.182621292373 -53.382233360964 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.0343 -681.0228 -680.9151 -529.9808 -529.9631 -529.9354 -529.9252 -529.6776 -529.6220 -191.3497 -34.9499 -33.6831 -33.5873 -30.3158 -30.0287 -29.9622 -29.5288 -29.5173 -29.2347 -16.7230 -15.7949 -15.7440 -15.7303 -15.6540 -15.5601 -15.3166 -14.5994 -14.4696 -12.8873 -12.7529 -12.6013 -12.4037 -12.1675 -12.1299 -12.0226 -11.9043 -11.4376 -11.3621 -10.9277 -10.5551 -9.9263 -9.9029 -9.7863 -9.7523 -9.6530 -9.4718 3.0945 4.1461 4.5956 5.3503 6.0195 6.5462 7.4190 7.7942 7.9042 8.5011 8.7659 9.0537 9.8152 10.0194 10.4122 13.0965 13.3985 13.7366 15.4691 21.8264 23.0087 23.4066 24.2261 24.4623 24.8459 25.1677 25.4312 25.6668 26.4014 27.0204 27.5436 27.5688 27.7304 28.0721 28.2251 28.9899 29.2369 30.2488 30.5540 30.8810 31.0845 31.7700 31.9499 32.2102 32.5812 32.9292 33.0554 33.2157 33.5410 33.9091 34.4030 34.6320 35.0221 35.4596 35.7894 36.6550 36.9787 37.2170 37.4628 37.7536 38.2927 38.5304 39.2280 40.1561 41.3557 45.3934 46.6792 47.0244 47.8492 47.8701 48.3306 48.3548 48.4295 48.5051 48.7889 48.8000 48.8643 48.9569 48.9693 49.0218 49.2307 49.4300 49.4986 49.5430 49.6143 49.9756 51.1488 51.5277 51.7358 52.2022 52.6106 53.9654 54.4878 54.7811 55.1988 56.8656 63.4706 66.2877 66.8596 67.2820 68.2735 68.4778 69.1442 70.2159 70.7818 72.1903 73.9269 74.4005 75.3032 75.6726 75.9626 76.0207 83.7808 87.1121 89.2275 89.3059 271.0061 688.6729 689.4599 694.0003 694.9822 695.7745 696.6316 890.4778 891.0312 898.4790 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.654093 -0.426970 -0.430573 -0.425054 -0.764926 0.465568 0.453249 0.447250 0.451293 -0.920943 0.453179 -0.919125 0.456059 0.460273 0.459725 -0.953813 0.461815 -0.918751 0.457860 -0.920007 0.459798 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3459 9.4270 9.4306 9.4251 8.7649 0.5344 0.5468 0.5527 0.5487 8.9209 0.5468 8.9191 0.5439 0.5397 0.5403 8.9538 0.5382 8.9188 0.5421 8.9200 0.5402 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 0.6541 -0.4270 -0.4306 -0.4251 -0.7649 0.4656 0.4532 0.4473 0.4513 -0.9209 0.4532 -0.9191 0.4561 0.4603 0.4597 -0.9538 0.4618 -0.9188 0.4579 -0.9200 0.4598 3.7363 0.9612 0.9632 0.9617 1.8620 0.7609 0.7801 0.8275 0.7891 1.6218 0.7833 1.6239 0.7808 0.8179 0.8177 1.5921 0.8092 1.6185 0.8187 1.6224 0.8168 3.7363 0.9612 0.9632 0.9617 1.8620 0.7609 0.7801 0.8275 0.7891 1.6218 0.7833 1.6239 0.7808 0.8179 0.8177 1.5921 0.8092 1.6185 0.8187 1.6224 0.8168 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9290 0.9025 0.9060 0.9425 0.7526 0.1269 0.7768 0.6794 0.1495 0.7685 0.7731 0.6437 0.1665 0.7703 0.6510 0.1625 0.1740 0.6779 0.6579 0.1614 0.6549 0 1 0 2 0 3 0 4 4 5 4 16 6 17 7 15 7 17 8 19 9 10 9 13 9 14 11 12 11 14 11 20 13 15 15 16 17 18 18 19 19 20 -0.007776099 -781.209967714168 16.55439 -17.21884 -0.66445 3.58058 -4.26341 -0.68282 3.53237 -2.74244 0.78993 1.23763 3.14581 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 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.8089,-.1689,-.0927;-3.1481,-.5921,-.2255;-1.0448,-1.2923,.2996;-1.3544,.2742,-1.3469;-1.6816,.9293,.8375;-1.8453,.6545,1.7444;.9406,-.1024,2.7856;1.2706,1.4778,1.4288;1.2017,-2.2881,.7242;1.4979,1.8273,-1.6685;.6536,1.9207,-2.1212;1.8359,-.8485,-1.8773;.951,-1.1504,-2.1048;1.2736,1.9599,-.7147;1.7423,.13,-1.7974;.8015,2.1604,.9047;-.1131,1.8152,.8715;1.8092,.0912,2.4219;1.9467,-.616,1.7508;2.0747,-1.9024,.6019;2.0256,-1.4942,-.294; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 654.9274190838 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 2.325e-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 -1 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.8089,-.1689,-.0927;-3.1481,-.5921,-.2255;-1.0448,-1.2923,.2996;-1.3544,.2742,-1.3469;-1.6816,.9293,.8375;-1.8453,.6545,1.7444;.9406,-.1024,2.7856;1.2706,1.4778,1.4288;1.2017,-2.2881,.7242;1.4979,1.8273,-1.6685;.6536,1.9207,-2.1212;1.8359,-.8485,-1.8773;.951,-1.1504,-2.1048;1.2736,1.9599,-.7147;1.7423,.13,-1.7974;.8015,2.1604,.9047;-.1131,1.8152,.8715;1.8092,.0912,2.4219;1.9467,-.616,1.7508;2.0747,-1.9024,.6019;2.0256,-1.4942,-.294; 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 1529 GEPOL Volume 1047.5878 GEPOL Surface-area 780.6487 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.27267219 654.92741908 -1436.20009128 -2403.68899398 967.48890270 -0.12141805 -1557.84152776 776.56885557 2.00605718 46.000009793074 46.000009793074 92.000019586149 -49.199610287858 -4.182621964875 -53.382232252733 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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