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:-1.7825,-.3186,.0556;-3.0903,.1728,-.0774;-.9506,.4711,-.7891;-1.3642,-.1439,1.3922;-1.6803,-1.7231,-.2475;-1.9266,-1.9195,-1.1569;1.1424,-2.2733,.963;2.7252,.2866,-.7408;.942,2.1236,1.4809;1.901,-.9008,-1.7174;1.5927,-1.5682,-1.0642;.9448,2.7819,-.4631;1.7602,2.2465,-.4937;1.1041,-.3998,-1.9199;.2477,2.1402,-.6392;3.1145,1.002,-.1903;2.7503,.845,.6878;.8885,-2.6528,.1153;-.0449,-2.3771,-.0005;.9655,1.523,2.2387;.2718,.8874,2.0332; 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 648.6514644882 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 2.265e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.019 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:-1.7825,-.3186,.0556;-3.0903,.1728,-.0774;-.9506,.4711,-.7891;-1.3642,-.1439,1.3922;-1.6803,-1.7231,-.2475;-1.9266,-1.9195,-1.1569;1.1424,-2.2733,.963;2.7252,.2866,-.7408;.942,2.1236,1.4809;1.901,-.9008,-1.7174;1.5927,-1.5682,-1.0642;.9448,2.7819,-.4631;1.7602,2.2465,-.4937;1.1041,-.3998,-1.9199;.2477,2.1402,-.6392;3.1145,1.002,-.1903;2.7503,.845,.6878;.8885,-2.6528,.1153;-.0449,-2.3771,-.0005;.9655,1.523,2.2387;.2718,.8874,2.0332; 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 1519 GEPOL Volume 1039.4552 GEPOL Surface-area 764.8919 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.26873073 648.65146449 -1429.92019522 -2389.75630661 959.83611139 -0.11749070 -1557.81672741 776.54799668 2.00607913 46.000063075385 46.000063075385 92.000126150771 -49.192153305999 -4.177177586776 -53.369330892776 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 -681.3624 -681.3567 -681.1117 -530.0833 -530.0044 -529.8447 -529.8167 -529.7757 -529.7584 -191.6099 -35.2036 -33.9753 -33.8255 -30.2887 -30.0523 -29.8431 -29.6609 -29.5312 -29.4612 -17.0048 -15.8940 -15.8319 -15.7004 -15.6761 -15.4591 -15.4302 -14.7914 -14.6564 -13.0785 -12.7557 -12.5803 -12.4468 -12.2441 -12.1070 -12.0968 -11.9768 -11.6702 -11.6078 -11.1742 -10.7375 -9.9722 -9.9204 -9.8578 -9.7095 -9.6969 -9.6509 2.9096 4.3742 4.6573 5.0491 5.7276 6.5084 7.3589 7.5582 7.8196 8.1585 8.3747 8.9523 9.4322 9.7429 10.4591 12.9924 13.4211 13.8172 15.2555 22.7964 23.2118 23.5746 23.7714 24.1932 25.0310 25.5981 25.8031 25.9612 26.3015 26.7366 26.9962 27.2797 27.6393 27.7055 28.3077 28.4646 28.9011 29.1785 29.9349 30.4001 31.1652 31.6772 31.7492 31.9914 32.0905 32.5338 32.8710 32.9294 33.0802 33.3436 33.9025 34.5904 34.9921 35.3513 35.5296 35.6666 36.8145 37.4750 37.6341 37.9946 39.2773 39.6765 40.1543 42.2528 43.5717 45.1321 46.4589 46.7973 47.5231 48.0989 48.1953 48.2867 48.4432 48.5577 48.7062 48.8140 48.9269 49.0634 49.1673 49.3224 49.4080 49.4673 49.6752 49.7750 49.9034 49.9823 50.3531 50.9943 51.3698 52.2410 53.0508 53.8937 54.2938 55.1857 55.3687 56.8049 63.4694 65.6491 66.7539 67.6862 67.7232 67.9030 68.6195 68.8160 69.3003 71.8285 73.4446 73.8735 74.1322 74.8708 75.0002 75.2336 83.9560 87.1235 89.1866 89.2603 270.7908 688.2992 690.4755 692.1856 694.1011 694.9058 695.6393 890.0109 890.9776 898.4174 -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 0.677048 -0.413792 -0.427825 -0.419483 -0.758729 0.470013 0.459100 0.453941 0.432239 -0.917718 0.456903 -0.934215 0.441858 0.452422 0.444797 -0.925755 0.436568 -0.913546 0.475658 -0.936621 0.447137 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 4.3230 9.4138 9.4278 9.4195 8.7587 0.5300 0.5409 0.5461 0.5678 8.9177 0.5431 8.9342 0.5581 0.5476 0.5552 8.9258 0.5634 8.9135 0.5243 8.9366 0.5529 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 0.6770 -0.4138 -0.4278 -0.4195 -0.7587 0.4700 0.4591 0.4539 0.4322 -0.9177 0.4569 -0.9342 0.4419 0.4524 0.4448 -0.9258 0.4366 -0.9135 0.4757 -0.9366 0.4471 3.6933 0.9799 0.9764 0.9787 1.8715 0.7572 0.7741 0.8222 0.8345 1.6237 0.8194 1.5822 0.8319 0.7896 0.8125 1.6028 0.8127 1.6349 0.7968 1.5544 0.8120 3.6933 0.9799 0.9764 0.9787 1.8715 0.7572 0.7741 0.8222 0.8345 1.6237 0.8194 1.5822 0.8319 0.7896 0.8125 1.6028 0.8127 1.6349 0.7968 1.5544 0.8120 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9493 0.8508 0.8744 0.9515 0.7488 0.1328 0.7740 0.1572 0.6660 0.1061 0.7296 0.6619 0.7652 0.1581 0.6948 0.7461 0.1381 0.7629 0.6584 0.7460 0 1 0 2 0 3 0 4 4 5 4 18 6 17 7 9 7 15 8 11 8 19 9 10 9 13 10 17 11 12 11 14 12 15 15 16 17 18 19 20 -0.007709398 -781.206259888262 16.87550 -17.15863 -0.28313 -0.48669 -1.05027 -1.53696 -1.54693 0.83926 -0.70767 1.71558 4.36066 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:-1.784,-.3189,.0557;-3.0922,.1704,-.0809;-.9508,.4714,-.7869;-1.369,-.1433,1.3932;-1.6797,-1.7234,-.2468;-1.9236,-1.9203,-1.1567;1.1421,-2.2673,.9614;2.7204,.2846,-.7389;.9484,2.1164,1.4755;1.8999,-.9022,-1.7199;1.5913,-1.5638,-1.0608;.9449,2.7818,-.4611;1.7615,2.2487,-.4964;1.1048,-.3989,-1.9229;.249,2.139,-.6378;3.1115,1.0032,-.1939;2.762,.8425,.6899;.8887,-2.6518,.1163;-.0455,-2.3777,-.0007;.9591,1.5274,2.2437;.2724,.885,2.0349; 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 648.5523328377 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 2.266e-02 Time for diagonalization 0.005 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 0.019 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:-1.784,-.3189,.0557;-3.0922,.1704,-.0809;-.9508,.4714,-.7869;-1.369,-.1433,1.3932;-1.6797,-1.7234,-.2468;-1.9236,-1.9203,-1.1567;1.1421,-2.2673,.9614;2.7204,.2846,-.7389;.9484,2.1164,1.4755;1.8999,-.9022,-1.7199;1.5913,-1.5638,-1.0608;.9449,2.7818,-.4611;1.7615,2.2487,-.4964;1.1048,-.3989,-1.9229;.249,2.139,-.6378;3.1115,1.0032,-.1939;2.762,.8425,.6899;.8887,-2.6518,.1163;-.0455,-2.3777,-.0007;.9591,1.5274,2.2437;.2724,.885,2.0349; 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 1516 GEPOL Volume 1039.5612 GEPOL Surface-area 765.3824 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -781.26870626 648.55233284 -1429.82103910 -2389.54870327 959.72766417 -0.11784548 -1557.81469765 776.54599139 2.00608169 46.000054954564 46.000054954564 92.000109909127 -49.191916876065 -4.177164372503 -53.369081248568 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 -681.3607 -681.3569 -681.1128 -530.0813 -530.0045 -529.8515 -529.8142 -529.7745 -529.7566 -191.6089 -35.2029 -33.9738 -33.8262 -30.2896 -30.0514 -29.8409 -29.6552 -29.5306 -29.4615 -17.0042 -15.8911 -15.8298 -15.6991 -15.6780 -15.4548 -15.4331 -14.7916 -14.6557 -13.0773 -12.7546 -12.5768 -12.4448 -12.2455 -12.1137 -12.0937 -11.9735 -11.6691 -11.6085 -11.1741 -10.7370 -9.9697 -9.9204 -9.8576 -9.7160 -9.6905 -9.6502 2.9044 4.3760 4.6517 5.0535 5.7109 6.5117 7.3615 7.5597 7.8305 8.1602 8.3757 8.9484 9.4275 9.7491 10.4513 12.9918 13.4191 13.8204 15.2554 22.8011 23.2069 23.5718 23.7819 24.1888 25.0287 25.5938 25.7992 25.9608 26.3030 26.7427 27.0006 27.2788 27.6216 27.6994 28.3182 28.4644 28.8960 29.1991 29.9340 30.3902 31.1684 31.6590 31.7477 31.9955 32.1016 32.5391 32.8804 32.9401 33.0808 33.3439 33.8994 34.5819 34.9847 35.3511 35.5283 35.6569 36.8132 37.4712 37.6320 37.9761 39.2629 39.6685 40.1507 42.2578 43.5786 45.1394 46.4618 46.7937 47.5275 48.1017 48.1953 48.2850 48.4440 48.5655 48.7025 48.8126 48.9291 49.0699 49.1706 49.3197 49.4031 49.4687 49.6761 49.7653 49.8984 49.9836 50.3425 51.0081 51.3811 52.2334 53.0558 53.8647 54.2987 55.1795 55.3644 56.8073 63.4680 65.6532 66.7617 67.6824 67.7096 67.9246 68.6235 68.8241 69.3257 71.8304 73.4486 73.8564 74.1393 74.8938 74.9446 75.2294 83.9577 87.1270 89.1806 89.2602 270.7941 688.2846 690.4702 692.2243 694.1074 694.9046 695.6495 890.0146 890.9756 898.4166 -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 0.676927 -0.413821 -0.427775 -0.419517 -0.758667 0.470022 0.459068 0.453981 0.431887 -0.917696 0.456871 -0.934185 0.442416 0.452442 0.444807 -0.925259 0.437017 -0.913479 0.475586 -0.937522 0.446898 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 4.3231 9.4138 9.4278 9.4195 8.7587 0.5300 0.5409 0.5460 0.5681 8.9177 0.5431 8.9342 0.5576 0.5476 0.5552 8.9253 0.5630 8.9135 0.5244 8.9375 0.5531 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 0.6769 -0.4138 -0.4278 -0.4195 -0.7587 0.4700 0.4591 0.4540 0.4319 -0.9177 0.4569 -0.9342 0.4424 0.4524 0.4448 -0.9253 0.4370 -0.9135 0.4756 -0.9375 0.4469 3.6935 0.9799 0.9764 0.9786 1.8716 0.7572 0.7741 0.8222 0.8353 1.6236 0.8194 1.5828 0.8313 0.7895 0.8125 1.6035 0.8117 1.6351 0.7969 1.5524 0.8120 3.6935 0.9799 0.9764 0.9786 1.8716 0.7572 0.7741 0.8222 0.8353 1.6236 0.8194 1.5828 0.8313 0.7895 0.8125 1.6035 0.8117 1.6351 0.7969 1.5524 0.8120 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.9492 0.8509 0.8747 0.9514 0.7487 0.1330 0.7740 0.1574 0.6657 0.1072 0.7289 0.6617 0.7654 0.1584 0.6943 0.7460 0.1380 0.7638 0.6583 0.7465 0 1 0 2 0 3 0 4 4 5 4 18 6 17 7 9 7 15 8 11 8 19 9 10 9 13 10 17 11 12 11 14 12 15 15 16 17 18 19 20 -0.007708431 -781.206283534132 16.91082 -17.15869 -0.24787 -0.48948 -1.05672 -1.54620 -1.55032 0.83263 -0.71769 1.72257 4.37843 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:-1.7856,-.3194,.0555;-3.0944,.1679,-.0827;-.9525,.4716,-.7865;-1.3724,-.1427,1.3933;-1.6791,-1.7239,-.2464;-1.9217,-1.9214,-1.1565;1.1426,-2.2634,.9618;2.7216,.2866,-.7417;.9434,2.118,1.4761;1.8996,-.9013,-1.7193;1.5891,-1.5646,-1.0628;.9472,2.7805,-.4589;1.7632,2.2463,-.4944;1.1049,-.3986,-1.925;.2506,2.1388,-.6372;3.1142,1.0027,-.1945;2.7637,.8411,.6887;.8891,-2.6495,.1176;-.0455,-2.3762,.0009;.9652,1.5224,2.2387;.2682,.8879,2.0401; 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 648.5777507901 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 2.267e-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 0.011 sec Total time needed 0.018 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:-1.7856,-.3194,.0555;-3.0944,.1679,-.0827;-.9525,.4716,-.7865;-1.3724,-.1427,1.3933;-1.6791,-1.7239,-.2464;-1.9217,-1.9214,-1.1565;1.1426,-2.2634,.9618;2.7216,.2866,-.7417;.9434,2.118,1.4761;1.8996,-.9013,-1.7193;1.5891,-1.5646,-1.0628;.9472,2.7805,-.4589;1.7632,2.2463,-.4944;1.1049,-.3986,-1.925;.2506,2.1388,-.6372;3.1142,1.0027,-.1945;2.7637,.8411,.6887;.8891,-2.6495,.1176;-.0455,-2.3762,.0009;.9652,1.5224,2.2387;.2682,.8879,2.0401; 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 1518 GEPOL Volume 1039.5774 GEPOL Surface-area 765.3447 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -781.26873475 648.57775079 -1429.84648554 -2389.61610725 959.76962171 -0.11759670 -1557.81716327 776.54842852 2.00607857 46.000056968115 46.000056968115 92.000113936231 -49.192180344263 -4.177219931051 -53.369400275314 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 -681.3597 -681.3548 -681.1121 -530.0811 -530.0043 -529.8488 -529.8149 -529.7747 -529.7605 -191.6083 -35.2018 -33.9724 -33.8254 -30.2896 -30.0524 -29.8417 -29.6557 -29.5303 -29.4611 -17.0034 -15.8901 -15.8315 -15.6999 -15.6785 -15.4576 -15.4330 -14.7913 -14.6556 -13.0770 -12.7530 -12.5778 -12.4452 -12.2454 -12.1107 -12.0951 -11.9727 -11.6683 -11.6074 -11.1732 -10.7367 -9.9707 -9.9224 -9.8591 -9.7078 -9.6935 -9.6496 2.9090 4.3803 4.6521 5.0515 5.7153 6.5078 7.3622 7.5615 7.8301 8.1615 8.3792 8.9463 9.4266 9.7497 10.4488 12.9920 13.4168 13.8152 15.2538 22.7992 23.2028 23.5696 23.7818 24.2062 25.0303 25.5931 25.7886 25.9599 26.3000 26.7360 26.9970 27.2814 27.6367 27.7093 28.3190 28.4690 28.9003 29.1954 29.9362 30.4018 31.1680 31.6700 31.7497 31.9978 32.1054 32.5413 32.8766 32.9266 33.0806 33.3430 33.9063 34.5838 34.9778 35.3423 35.5315 35.6559 36.8101 37.4728 37.6312 37.9849 39.2470 39.6659 40.1401 42.2499 43.5710 45.1424 46.4625 46.7937 47.5263 48.1018 48.1988 48.2861 48.4438 48.5600 48.7030 48.8136 48.9298 49.0649 49.1700 49.3201 49.3989 49.4692 49.6751 49.7712 49.9055 49.9863 50.3420 51.0060 51.3786 52.2301 53.0507 53.8545 54.2939 55.1786 55.3716 56.8072 63.4665 65.6569 66.7631 67.6796 67.7254 67.9209 68.6227 68.8344 69.3222 71.8269 73.4491 73.8616 74.1328 74.8875 74.9907 75.2388 83.9539 87.1250 89.1819 89.2594 270.7962 688.2875 690.4600 692.2061 694.1165 694.9141 695.6576 890.0161 890.9747 898.4154 -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 0.676824 -0.413871 -0.427762 -0.419484 -0.758693 0.470040 0.459054 0.454014 0.432110 -0.917748 0.456898 -0.934096 0.442372 0.452518 0.444775 -0.925431 0.436980 -0.913569 0.475633 -0.937445 0.446882 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 4.3232 9.4139 9.4278 9.4195 8.7587 0.5300 0.5409 0.5460 0.5679 8.9177 0.5431 8.9341 0.5576 0.5475 0.5552 8.9254 0.5630 8.9136 0.5244 8.9374 0.5531 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 0.6768 -0.4139 -0.4278 -0.4195 -0.7587 0.4700 0.4591 0.4540 0.4321 -0.9177 0.4569 -0.9341 0.4424 0.4525 0.4448 -0.9254 0.4370 -0.9136 0.4756 -0.9374 0.4469 3.6937 0.9798 0.9763 0.9785 1.8716 0.7572 0.7741 0.8222 0.8351 1.6236 0.8194 1.5830 0.8314 0.7894 0.8125 1.6034 0.8119 1.6350 0.7968 1.5527 0.8120 3.6937 0.9798 0.9763 0.9785 1.8716 0.7572 0.7741 0.8222 0.8351 1.6236 0.8194 1.5830 0.8314 0.7894 0.8125 1.6034 0.8119 1.6350 0.7968 1.5527 0.8120 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9491 0.8513 0.8750 0.9511 0.7487 0.1332 0.7740 0.1575 0.6656 0.1075 0.7286 0.6615 0.7654 0.1585 0.6941 0.7461 0.1383 0.7636 0.6580 0.7467 0 1 0 2 0 3 0 4 4 5 4 18 6 17 7 9 7 15 8 11 8 19 9 10 9 13 10 17 11 12 11 14 12 15 15 16 17 18 19 20 -0.007707662 -781.206288105494 16.91526 -17.18213 -0.26687 -0.47795 -1.05513 -1.53308 -1.54499 0.83251 -0.71249 1.71149 4.35025 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:-1.7856,-.3194,.0555;-3.0944,.1679,-.0827;-.9525,.4716,-.7865;-1.3724,-.1427,1.3933;-1.6791,-1.7239,-.2464;-1.9217,-1.9214,-1.1565;1.1426,-2.2634,.9618;2.7216,.2866,-.7417;.9434,2.118,1.4761;1.8996,-.9013,-1.7193;1.5891,-1.5646,-1.0628;.9472,2.7805,-.4589;1.7632,2.2463,-.4944;1.1049,-.3986,-1.925;.2506,2.1388,-.6372;3.1142,1.0027,-.1945;2.7637,.8411,.6887;.8891,-2.6495,.1176;-.0455,-2.3762,.0009;.9652,1.5224,2.2387;.2682,.8879,2.0401; 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 648.5777507901 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 2.267e-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 0.012 sec Total time needed 0.030 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:-1.7856,-.3194,.0555;-3.0944,.1679,-.0827;-.9525,.4716,-.7865;-1.3724,-.1427,1.3933;-1.6791,-1.7239,-.2464;-1.9217,-1.9214,-1.1565;1.1426,-2.2634,.9618;2.7216,.2866,-.7417;.9434,2.118,1.4761;1.8996,-.9013,-1.7193;1.5891,-1.5646,-1.0628;.9472,2.7805,-.4589;1.7632,2.2463,-.4944;1.1049,-.3986,-1.925;.2506,2.1388,-.6372;3.1142,1.0027,-.1945;2.7637,.8411,.6887;.8891,-2.6495,.1176;-.0455,-2.3762,.0009;.9652,1.5224,2.2387;.2682,.8879,2.0401; 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 1518 GEPOL Volume 1039.5774 GEPOL Surface-area 765.3447 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -781.26872205 648.57775079 -1429.84647284 -2389.61542441 959.76895157 -0.11759615 -1557.81637036 776.54764832 2.00607957 46.000056966415 46.000056966415 92.000113932829 -49.192157229707 -4.177218845280 -53.369376074987 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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