Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.4111,-.1433,.3188;2.2012,.7391,-.0814;3.3624,-.1582,.4614;-.1646,3.0266,1.8373;-.4786,-.8586,-1.1696;.1908,-2.2814,.128;1.6384,2.2215,-.6492;1.212,2.0083,-1.503;-3.1348,-1.5889,.0999;-3.6279,-.9301,.5985;.8943,2.3372,-.0226;-2.5719,-1.0658,-.5019;-1.1585,-.1548,-1.3196;-1.0296,.4447,-.5751;-.4196,2.3218,1.2334;-.1502,1.4943,1.6952;.6695,-2.0514,-.6886;1.3784,-1.452,-.3852;.3392,1.4758,-3.0214;.9735,.8837,-3.4371;-.2577,.8795,-2.529;-.9676,-2.2308,1.6138;-1.8148,-2.0531,1.1458;-1.1164,-3.0091,2.1594;.5046,.0371,2.3965;1.2546,-.0597,1.7815;-.0702,-.7222,2.1894; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 602.9582119888 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 3.285e-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 0.010 sec Total time needed 0.020 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.4111,-.1433,.3188;2.2012,.7391,-.0814;3.3624,-.1582,.4614;-.1646,3.0266,1.8373;-.4786,-.8586,-1.1696;.1908,-2.2814,.128;1.6384,2.2215,-.6492;1.212,2.0083,-1.503;-3.1348,-1.5889,.0999;-3.6279,-.9301,.5985;.8943,2.3372,-.0226;-2.5719,-1.0658,-.5019;-1.1585,-.1548,-1.3196;-1.0296,.4447,-.5751;-.4196,2.3218,1.2334;-.1502,1.4943,1.6952;.6695,-2.0514,-.6886;1.3784,-1.452,-.3852;.3392,1.4758,-3.0214;.9735,.8837,-3.4371;-.2577,.8795,-2.529;-.9676,-2.2308,1.6138;-1.8148,-2.0531,1.1458;-1.1164,-3.0091,2.1594;.5046,.0371,2.3965;1.2546,-.0597,1.7815;-.0702,-.7222,2.1894; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 1968 GEPOL Volume 1051.4616 GEPOL Surface-area 836.5503 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59054343 602.95821199 -1289.54875542 -2147.49461601 857.94586059 -0.07342561 -1368.85215043 682.26160700 2.00634498 44.999923901546 44.999923901546 89.999847803092 -45.095769836399 -4.020571360203 -49.116341196602 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.4089 -530.2751 -530.2342 -530.1985 -530.0821 -530.0015 -529.9114 -529.8487 -529.8053 -30.6069 -30.3288 -30.2948 -30.0597 -29.9920 -29.9705 -29.6933 -29.6010 -29.3921 -16.2716 -16.1343 -16.0155 -15.9036 -15.8041 -15.7713 -15.7030 -15.6183 -15.5833 -13.5140 -12.9551 -12.6356 -12.5365 -12.5093 -12.1126 -11.9290 -11.9180 -11.3012 -10.2473 -10.1990 -10.1085 -10.0701 -9.9522 -9.9159 -9.8549 -9.8188 -9.7769 2.5618 3.9891 4.3432 4.4666 4.9826 5.6792 6.4578 6.5184 6.8162 7.7058 8.2331 8.4745 8.9368 9.0648 9.3188 9.4511 9.6995 9.8935 21.8635 22.8106 23.0038 23.1922 23.7583 23.8892 24.1401 24.3294 24.7130 25.1174 25.5349 25.6541 25.8027 26.0840 26.2779 26.5793 27.0178 27.2230 27.8035 27.9705 28.2725 28.2840 29.0603 29.3821 29.9298 30.1213 30.4780 31.0437 31.5057 31.7895 32.0863 32.4511 32.8072 33.0821 33.2309 33.5281 33.8842 34.9272 35.2053 36.0261 37.1817 37.8471 38.7273 39.7142 40.3168 46.3991 47.0780 47.9456 48.0796 48.1956 48.2647 48.3911 48.4878 48.5095 48.5443 48.5752 48.6574 48.6803 48.7291 48.7811 48.8134 48.8535 48.9175 49.1165 49.2034 49.2553 49.3063 49.4055 49.5377 49.9924 50.5068 51.1187 52.0155 52.9591 53.6826 54.0149 54.2586 54.5788 54.7945 55.1798 55.8558 67.0225 68.1286 68.2900 68.6772 69.0979 69.6246 69.9660 70.4952 70.6581 73.1284 73.6434 74.1679 74.2167 74.6561 74.8286 74.9588 75.2226 75.7031 686.6449 688.0604 691.2039 692.3856 693.4677 694.1077 695.3246 696.0750 696.7463 -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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.905251 0.466439 0.467122 0.457359 0.462230 0.451489 -0.946869 0.447345 -0.901199 0.463205 0.449270 0.460205 -0.896644 0.458939 -0.917635 0.457936 -0.937919 0.456960 -0.908338 0.458377 0.458746 -0.898206 0.465251 0.468603 -0.942250 0.450222 0.454616 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9053 0.5336 0.5329 0.5426 0.5378 0.5485 8.9469 0.5527 8.9012 0.5368 0.5507 0.5398 8.8966 0.5411 8.9176 0.5421 8.9379 0.5430 8.9083 0.5416 0.5413 8.8982 0.5347 0.5314 8.9423 0.5498 0.5454 8.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9053 0.4664 0.4671 0.4574 0.4622 0.4515 -0.9469 0.4473 -0.9012 0.4632 0.4493 0.4602 -0.8966 0.4589 -0.9176 0.4579 -0.9379 0.4570 -0.9083 0.4584 0.4587 -0.8982 0.4653 0.4686 -0.9423 0.4502 0.4546 1.6738 0.8097 0.7671 0.7749 0.8155 0.8170 1.5944 0.8275 1.6453 0.7702 0.8241 0.8083 1.6891 0.7827 1.6200 0.8173 1.6105 0.8148 1.6311 0.7744 0.8113 1.6804 0.8081 0.7657 1.5994 0.8196 0.8163 1.6738 0.8097 0.7671 0.7749 0.8155 0.8170 1.5944 0.8275 1.6453 0.7702 0.8241 0.8083 1.6891 0.7827 1.6200 0.8173 1.6105 0.8148 1.6311 0.7744 0.8113 1.6804 0.8081 0.7657 1.5994 0.8196 0.8163 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6232 0.7644 0.1255 0.1226 0.1832 0.7756 0.6356 0.1782 0.6992 0.1168 0.6831 0.6789 0.1447 0.7716 0.6857 0.1598 0.1451 0.1227 0.7566 0.1278 0.6550 0.1616 0.6878 0.7759 0.6822 0.6457 0.7634 0.1193 0.6950 0.6965 0 1 0 2 0 17 0 25 1 6 3 14 4 12 4 16 5 16 5 21 6 7 6 10 7 18 8 9 8 11 8 22 10 14 11 12 12 13 12 20 14 15 15 24 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010613942 -686.521823732748 0.35007 -0.23618 0.11389 -0.45859 -0.24793 -0.70652 1.51831 -0.00918 1.50913 1.67022 4.24535 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.4098,-.1426,.3241;2.1985,.7377,-.0802;3.3624,-.1596,.4564;-.1761,3.0317,1.8345;-.4772,-.8568,-1.1679;.1914,-2.2825,.1281;1.6373,2.2204,-.6486;1.2115,2.0086,-1.5031;-3.1354,-1.5874,.1019;-3.624,-.9245,.6003;.8935,2.3361,-.0219;-2.5727,-1.0688,-.504;-1.1598,-.1564,-1.3217;-1.035,.447,-.5797;-.4175,2.3196,1.2343;-.1432,1.4976,1.7014;.669,-2.0488,-.6887;1.3773,-1.4493,-.3838;.3407,1.4749,-3.0217;.9761,.8831,-3.436;-.2576,.8781,-2.5314;-.965,-2.2323,1.6132;-1.8121,-2.0512,1.1466;-1.1182,-3.009,2.1591;.5061,.0338,2.3951;1.2565,-.0643,1.7807;-.0692,-.7251,2.1882; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 603.0766139350 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 3.285e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.025 sec Total time needed 0.037 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.4098,-.1426,.3241;2.1985,.7377,-.0802;3.3624,-.1596,.4564;-.1761,3.0317,1.8345;-.4772,-.8568,-1.1679;.1914,-2.2825,.1281;1.6373,2.2204,-.6486;1.2115,2.0086,-1.5031;-3.1354,-1.5874,.1019;-3.624,-.9245,.6003;.8935,2.3361,-.0219;-2.5727,-1.0688,-.504;-1.1598,-.1564,-1.3217;-1.035,.447,-.5797;-.4175,2.3196,1.2343;-.1432,1.4976,1.7014;.669,-2.0488,-.6887;1.3773,-1.4493,-.3838;.3407,1.4749,-3.0217;.9761,.8831,-3.436;-.2576,.8781,-2.5314;-.965,-2.2323,1.6132;-1.8121,-2.0512,1.1466;-1.1182,-3.009,2.1591;.5061,.0338,2.3951;1.2565,-.0643,1.7807;-.0692,-.7251,2.1882; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 1969 GEPOL Volume 1051.2158 GEPOL Surface-area 836.2291 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59062415 603.07661393 -1289.66723808 -2147.74577837 858.07854029 -0.07326112 -1368.85593126 682.26530711 2.00633964 44.999919503919 44.999919503919 89.999839007838 -45.096311238707 -4.020701598994 -49.117012837701 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.4008 -530.2758 -530.2366 -530.2015 -530.0853 -529.9959 -529.9142 -529.8420 -529.8045 -30.6055 -30.3309 -30.2958 -30.0608 -29.9926 -29.9726 -29.6912 -29.5990 -29.3914 -16.2713 -16.1396 -16.0158 -15.9036 -15.8123 -15.7733 -15.7015 -15.6206 -15.5853 -13.5226 -12.9530 -12.6331 -12.5344 -12.5029 -12.1114 -11.9328 -11.9157 -11.2961 -10.2464 -10.2009 -10.1106 -10.0686 -9.9522 -9.9150 -9.8544 -9.8165 -9.7773 2.5672 3.9906 4.3436 4.4697 4.9825 5.6819 6.4608 6.5290 6.8204 7.7013 8.2348 8.4749 8.9380 9.0763 9.3249 9.4642 9.7062 9.8959 21.8743 22.8147 23.0004 23.1878 23.7558 23.8830 24.1394 24.3246 24.7102 25.1169 25.5292 25.6476 25.8020 26.0812 26.2794 26.5849 27.0237 27.2253 27.7975 27.9642 28.2673 28.2956 29.0636 29.3744 29.9273 30.1277 30.4945 31.0479 31.5141 31.7989 32.0902 32.4565 32.8025 33.0781 33.2337 33.5515 33.8829 34.9395 35.2112 36.0261 37.1641 37.8494 38.6963 39.6881 40.3133 46.4053 47.0784 47.9525 48.0804 48.1983 48.2706 48.3906 48.4767 48.5111 48.5446 48.5758 48.6543 48.6809 48.7263 48.7741 48.8103 48.8526 48.9171 49.1164 49.2064 49.2589 49.3051 49.4002 49.5364 49.9912 50.5224 51.1155 52.0358 52.9553 53.6829 54.0233 54.2606 54.5648 54.7915 55.1740 55.8433 67.0157 68.1174 68.3087 68.7113 69.1070 69.6360 70.0323 70.5185 70.6789 73.1227 73.6396 74.1845 74.2101 74.6760 74.8307 74.9832 75.2510 75.7096 686.6451 688.0650 691.2065 692.3978 693.4772 694.1080 695.3345 696.0889 696.7565 -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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.905118 0.466511 0.467260 0.457466 0.462231 0.451648 -0.947095 0.447387 -0.901235 0.463206 0.449469 0.460154 -0.896829 0.458721 -0.917648 0.458002 -0.937914 0.456992 -0.908263 0.458420 0.458679 -0.897993 0.465179 0.468664 -0.942950 0.450504 0.454553 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9051 0.5335 0.5327 0.5425 0.5378 0.5484 8.9471 0.5526 8.9012 0.5368 0.5505 0.5398 8.8968 0.5413 8.9176 0.5420 8.9379 0.5430 8.9083 0.5416 0.5413 8.8980 0.5348 0.5313 8.9430 0.5495 0.5454 8.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9051 0.4665 0.4673 0.4575 0.4622 0.4516 -0.9471 0.4474 -0.9012 0.4632 0.4495 0.4602 -0.8968 0.4587 -0.9176 0.4580 -0.9379 0.4570 -0.9083 0.4584 0.4587 -0.8980 0.4652 0.4687 -0.9430 0.4505 0.4546 1.6743 0.8096 0.7670 0.7748 0.8156 0.8168 1.5942 0.8275 1.6452 0.7702 0.8240 0.8083 1.6887 0.7829 1.6200 0.8173 1.6107 0.8147 1.6312 0.7743 0.8114 1.6809 0.8082 0.7656 1.5985 0.8194 0.8164 1.6743 0.8096 0.7670 0.7748 0.8156 0.8168 1.5942 0.8275 1.6452 0.7702 0.8240 0.8083 1.6887 0.7829 1.6200 0.8173 1.6107 0.8147 1.6312 0.7743 0.8114 1.6809 0.8082 0.7656 1.5985 0.8194 0.8164 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.6229 0.7642 0.1256 0.1232 0.1833 0.7755 0.6351 0.1786 0.6990 0.1168 0.6831 0.6786 0.1447 0.7716 0.6857 0.1596 0.1452 0.1227 0.7568 0.1277 0.6550 0.1615 0.6875 0.7759 0.6823 0.6460 0.7634 0.1195 0.6942 0.6964 0 1 0 2 0 17 0 25 1 6 3 14 4 12 4 16 5 16 5 21 6 7 6 10 7 18 8 9 8 11 8 22 10 14 11 12 12 13 12 20 14 15 15 24 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010614598 -686.521844495972 0.34252 -0.23378 0.10874 -0.44396 -0.24811 -0.69207 1.50764 -0.00953 1.49811 1.65383 4.20369 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.4087,-.1427,.325;2.1984,.7397,-.0754;3.3612,-.1614,.4567;-.1761,3.0304,1.8385;-.4805,-.859,-1.1684;.1909,-2.28,.1285;1.6354,2.2196,-.6484;1.2104,2.0064,-1.5029;-3.135,-1.5858,.1023;-3.6231,-.9237,.6024;.8917,2.3357,-.0217;-2.5724,-1.0658,-.5024;-1.1603,-.156,-1.3238;-1.0362,.4472,-.5816;-.4177,2.3215,1.2351;-.1468,1.4952,1.6964;.668,-2.0464,-.6887;1.3767,-1.447,-.384;.3426,1.4738,-3.0231;.9785,.882,-3.4367;-.2557,.8771,-2.533;-.9637,-2.2317,1.6138;-1.8103,-2.0525,1.1459;-1.1173,-3.0089,2.159;.5082,.0333,2.3942;1.2582,-.0647,1.779;-.0667,-.7265,2.1887; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 603.1397283709 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 3.281e-02 Time for diagonalization 0.009 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 0.025 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.4087,-.1427,.325;2.1984,.7397,-.0754;3.3612,-.1614,.4567;-.1761,3.0304,1.8385;-.4805,-.859,-1.1684;.1909,-2.28,.1285;1.6354,2.2196,-.6484;1.2104,2.0064,-1.5029;-3.135,-1.5858,.1023;-3.6231,-.9237,.6024;.8917,2.3357,-.0217;-2.5724,-1.0658,-.5024;-1.1603,-.156,-1.3238;-1.0362,.4472,-.5816;-.4177,2.3215,1.2351;-.1468,1.4952,1.6964;.668,-2.0464,-.6887;1.3767,-1.447,-.384;.3426,1.4738,-3.0231;.9785,.882,-3.4367;-.2557,.8771,-2.533;-.9637,-2.2317,1.6138;-1.8103,-2.0525,1.1459;-1.1173,-3.0089,2.159;.5082,.0333,2.3942;1.2582,-.0647,1.779;-.0667,-.7265,2.1887; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 1969 GEPOL Volume 1051.0190 GEPOL Surface-area 836.0714 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59064998 603.13972837 -1289.73037835 -2147.86680438 858.13642604 -0.07336085 -1368.85616128 682.26551131 2.00633938 44.999914824547 44.999914824547 89.999829649095 -45.096413065957 -4.020755018788 -49.117168084745 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3983 -530.2795 -530.2365 -530.2050 -530.0844 -530.0018 -529.9148 -529.8295 -529.8032 -30.6057 -30.3327 -30.2956 -30.0619 -29.9938 -29.9732 -29.6875 -29.5979 -29.3897 -16.2716 -16.1427 -16.0180 -15.9038 -15.8186 -15.7731 -15.7012 -15.6218 -15.5854 -13.5271 -12.9508 -12.6343 -12.5319 -12.5004 -12.1119 -11.9313 -11.9156 -11.2926 -10.2440 -10.2034 -10.1118 -10.0692 -9.9535 -9.9171 -9.8540 -9.8120 -9.7769 2.5676 3.9906 4.3445 4.4705 4.9821 5.6821 6.4629 6.5334 6.8217 7.7031 8.2371 8.4789 8.9429 9.0848 9.3279 9.4676 9.7067 9.8996 21.8738 22.8152 22.9991 23.1855 23.7561 23.8823 24.1357 24.3263 24.7136 25.1174 25.5280 25.6523 25.8029 26.0783 26.2775 26.5829 27.0273 27.2278 27.7931 27.9559 28.2668 28.2972 29.0555 29.3797 29.9306 30.1417 30.4983 31.0497 31.5175 31.8090 32.0918 32.4467 32.8027 33.0761 33.2381 33.5493 33.8825 34.9529 35.2278 36.0255 37.1729 37.8681 38.6893 39.6949 40.3027 46.4089 47.0829 47.9549 48.0808 48.2001 48.2727 48.3922 48.4765 48.5108 48.5439 48.5769 48.6544 48.6797 48.7269 48.7722 48.8075 48.8523 48.9179 49.1157 49.2066 49.2606 49.3023 49.4041 49.5380 49.9950 50.5277 51.1169 52.0396 52.9576 53.6864 54.0222 54.2711 54.5575 54.7881 55.1708 55.8465 67.0326 68.1227 68.3040 68.7214 69.1079 69.6398 70.0297 70.5318 70.6956 73.1346 73.6429 74.1835 74.2048 74.7032 74.8482 74.9881 75.2486 75.7268 686.6445 688.0702 691.2120 692.4140 693.4696 694.1132 695.3464 696.0978 696.7639 -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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.904996 0.466602 0.467310 0.457605 0.462270 0.451689 -0.947128 0.447373 -0.901276 0.463163 0.449523 0.460135 -0.896974 0.458757 -0.917639 0.457951 -0.937964 0.457009 -0.908257 0.458419 0.458689 -0.897857 0.465175 0.468708 -0.943235 0.450477 0.454470 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9050 0.5334 0.5327 0.5424 0.5377 0.5483 8.9471 0.5526 8.9013 0.5368 0.5505 0.5399 8.8970 0.5412 8.9176 0.5420 8.9380 0.5430 8.9083 0.5416 0.5413 8.8979 0.5348 0.5313 8.9432 0.5495 0.5455 8.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9050 0.4666 0.4673 0.4576 0.4623 0.4517 -0.9471 0.4474 -0.9013 0.4632 0.4495 0.4601 -0.8970 0.4588 -0.9176 0.4580 -0.9380 0.4570 -0.9083 0.4584 0.4587 -0.8979 0.4652 0.4687 -0.9432 0.4505 0.4545 1.6748 0.8095 0.7670 0.7748 0.8155 0.8168 1.5941 0.8275 1.6451 0.7702 0.8239 0.8084 1.6885 0.7828 1.6199 0.8174 1.6108 0.8148 1.6312 0.7743 0.8114 1.6812 0.8082 0.7656 1.5981 0.8194 0.8165 1.6748 0.8095 0.7670 0.7748 0.8155 0.8168 1.5941 0.8275 1.6451 0.7702 0.8239 0.8084 1.6885 0.7828 1.6199 0.8174 1.6108 0.8148 1.6312 0.7743 0.8114 1.6812 0.8082 0.7656 1.5981 0.8194 0.8165 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6227 0.7642 0.1258 0.1236 0.1835 0.7753 0.6348 0.1789 0.6989 0.1169 0.6830 0.6784 0.1448 0.7716 0.6857 0.1595 0.1453 0.1228 0.7568 0.1277 0.6552 0.1613 0.6874 0.7759 0.6823 0.6461 0.7634 0.1195 0.6939 0.6964 0 1 0 2 0 17 0 25 1 6 3 14 4 12 4 16 5 16 5 21 6 7 6 10 7 18 8 9 8 11 8 22 10 14 11 12 12 13 12 20 14 15 15 24 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010617285 -686.521833003027 0.34013 -0.23196 0.10817 -0.45532 -0.24810 -0.70341 1.51147 -0.00933 1.50215 1.66221 4.22500 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.4082,-.143,.3261;2.1973,.7376,-.0781;3.3608,-.1605,.4582;-.1788,3.0314,1.8355;-.4793,-.8574,-1.1699;.1898,-2.2789,.1273;1.6347,2.2184,-.6476;1.2095,2.0062,-1.5022;-3.1349,-1.5848,.1037;-3.6229,-.922,.6024;.8912,2.3349,-.0205;-2.5722,-1.0657,-.5017;-1.1612,-.1561,-1.3245;-1.0374,.4479,-.583;-.4191,2.319,1.2354;-.1458,1.495,1.6996;.6677,-2.0449,-.6892;1.3764,-1.4463,-.3833;.3439,1.4733,-3.0235;.9794,.8814,-3.4376;-.2546,.8766,-2.5336;-.9626,-2.2324,1.613;-1.8102,-2.0511,1.1478;-1.1165,-3.0094,2.1588;.51,.0316,2.3957;1.2597,-.0642,1.7794;-.0658,-.7267,2.1871; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 603.1827822510 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 3.281e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.021 sec Total time needed 0.030 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.4082,-.143,.3261;2.1973,.7376,-.0781;3.3608,-.1605,.4582;-.1788,3.0314,1.8355;-.4793,-.8574,-1.1699;.1898,-2.2789,.1273;1.6347,2.2184,-.6476;1.2095,2.0062,-1.5022;-3.1349,-1.5848,.1037;-3.6229,-.922,.6024;.8912,2.3349,-.0205;-2.5722,-1.0657,-.5017;-1.1612,-.1561,-1.3245;-1.0374,.4479,-.583;-.4191,2.319,1.2354;-.1458,1.495,1.6996;.6677,-2.0449,-.6892;1.3764,-1.4463,-.3833;.3439,1.4733,-3.0235;.9794,.8814,-3.4376;-.2546,.8766,-2.5336;-.9626,-2.2324,1.613;-1.8102,-2.0511,1.1478;-1.1165,-3.0094,2.1588;.51,.0316,2.3957;1.2597,-.0642,1.7794;-.0658,-.7267,2.1871; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 1968 GEPOL Volume 1051.0539 GEPOL Surface-area 836.1190 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59065005 603.18278225 -1289.77343230 -2147.95517182 858.18173952 -0.07336652 -1368.85430562 682.26365557 2.00634211 44.999916403574 44.999916403574 89.999832807148 -45.096325255809 -4.020773840740 -49.117099096549 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3971 -530.2773 -530.2372 -530.2043 -530.0861 -529.9877 -529.9144 -529.8374 -529.8035 -30.6053 -30.3324 -30.2944 -30.0611 -29.9935 -29.9704 -29.6869 -29.5975 -29.3877 -16.2711 -16.1420 -16.0161 -15.9040 -15.8174 -15.7737 -15.7004 -15.6220 -15.5858 -13.5281 -12.9495 -12.6338 -12.5301 -12.4968 -12.1125 -11.9337 -11.9123 -11.2926 -10.2441 -10.2021 -10.1116 -10.0696 -9.9528 -9.9138 -9.8535 -9.8126 -9.7760 2.5684 3.9909 4.3447 4.4694 4.9822 5.6831 6.4647 6.5346 6.8225 7.7046 8.2367 8.4801 8.9420 9.0858 9.3281 9.4692 9.7056 9.9004 21.8760 22.8149 22.9971 23.1870 23.7530 23.8844 24.1386 24.3255 24.7129 25.1151 25.5286 25.6523 25.8017 26.0767 26.2776 26.5862 27.0249 27.2269 27.7905 27.9562 28.2656 28.2984 29.0586 29.3788 29.9280 30.1366 30.5024 31.0490 31.5213 31.8101 32.0908 32.4484 32.8018 33.0767 33.2425 33.5556 33.8825 34.9558 35.2263 36.0300 37.1842 37.8658 38.6903 39.6965 40.3091 46.4121 47.0829 47.9566 48.0831 48.2001 48.2769 48.3906 48.4756 48.5114 48.5434 48.5780 48.6538 48.6811 48.7279 48.7734 48.8095 48.8530 48.9185 49.1172 49.2052 49.2618 49.3010 49.4035 49.5406 49.9963 50.5254 51.1174 52.0369 52.9574 53.6881 54.0197 54.2685 54.5611 54.7856 55.1702 55.8421 67.0388 68.1246 68.3087 68.7189 69.1107 69.6400 70.0351 70.5360 70.6878 73.1322 73.6287 74.1876 74.2124 74.6892 74.8345 74.9856 75.2592 75.7315 686.6470 688.0687 691.2201 692.4175 693.4676 694.1173 695.3403 696.1026 696.7656 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.904942 0.466650 0.467393 0.457611 0.462322 0.451702 -0.947162 0.447403 -0.901314 0.463126 0.449534 0.460085 -0.897062 0.458708 -0.917513 0.457918 -0.938074 0.457065 -0.908216 0.458436 0.458680 -0.897784 0.465178 0.468759 -0.943497 0.450540 0.454454 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9049 0.5333 0.5326 0.5424 0.5377 0.5483 8.9472 0.5526 8.9013 0.5369 0.5505 0.5399 8.8971 0.5413 8.9175 0.5421 8.9381 0.5429 8.9082 0.5416 0.5413 8.8978 0.5348 0.5312 8.9435 0.5495 0.5455 8.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9049 0.4667 0.4674 0.4576 0.4623 0.4517 -0.9472 0.4474 -0.9013 0.4631 0.4495 0.4601 -0.8971 0.4587 -0.9175 0.4579 -0.9381 0.4571 -0.9082 0.4584 0.4587 -0.8978 0.4652 0.4688 -0.9435 0.4505 0.4545 1.6750 0.8095 0.7669 0.7748 0.8155 0.8168 1.5941 0.8275 1.6450 0.7702 0.8239 0.8084 1.6884 0.7829 1.6201 0.8175 1.6107 0.8147 1.6312 0.7743 0.8114 1.6813 0.8082 0.7655 1.5978 0.8194 0.8165 1.6750 0.8095 0.7669 0.7748 0.8155 0.8168 1.5941 0.8275 1.6450 0.7702 0.8239 0.8084 1.6884 0.7829 1.6201 0.8175 1.6107 0.8147 1.6312 0.7743 0.8114 1.6813 0.8082 0.7655 1.5978 0.8194 0.8165 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6226 0.7641 0.1259 0.1239 0.1835 0.7753 0.6346 0.1790 0.6987 0.1170 0.6830 0.6784 0.1448 0.7717 0.6857 0.1594 0.1453 0.1229 0.7568 0.1277 0.6552 0.1613 0.6872 0.7759 0.6823 0.6462 0.7634 0.1195 0.6936 0.6964 0 1 0 2 0 17 0 25 1 6 3 14 4 12 4 16 5 16 5 21 6 7 6 10 7 18 8 9 8 11 8 22 10 14 11 12 12 13 12 20 14 15 15 24 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010618444 -686.521812004758 0.33880 -0.23036 0.10844 -0.44373 -0.24688 -0.69061 1.50477 -0.01007 1.49470 1.65010 4.19421 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.4077,-.1429,.3269;2.1969,.7384,-.076;3.3609,-.1624,.4554;-.1847,3.031,1.835;-.4789,-.8558,-1.1698;.1907,-2.2782,.1282;1.6341,2.2181,-.6467;1.2104,2.0048,-1.5019;-3.1353,-1.5832,.1051;-3.6202,-.9187,.6045;.8895,2.3341,-.0208;-2.5727,-1.0661,-.5023;-1.1621,-.1559,-1.3257;-1.0391,.4498,-.5854;-.4198,2.3171,1.2343;-.1452,1.4949,1.7005;.6665,-2.0435,-.6893;1.3749,-1.4436,-.3849;.3454,1.4724,-3.0241;.9816,.8805,-3.4371;-.2544,.8759,-2.5354;-.962,-2.2323,1.6133;-1.809,-2.0514,1.1468;-1.1161,-3.0097,2.1586;.5109,.0318,2.3952;1.2612,-.0666,1.78;-.0636,-.7285,2.1906; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 603.2456031916 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 3.279e-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 0.019 sec Total time needed 0.029 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.4077,-.1429,.3269;2.1969,.7384,-.076;3.3609,-.1624,.4554;-.1847,3.031,1.835;-.4789,-.8558,-1.1698;.1907,-2.2782,.1282;1.6341,2.2181,-.6467;1.2104,2.0048,-1.5019;-3.1353,-1.5832,.1051;-3.6202,-.9187,.6045;.8895,2.3341,-.0208;-2.5727,-1.0661,-.5023;-1.1621,-.1559,-1.3257;-1.0391,.4498,-.5854;-.4198,2.3171,1.2343;-.1452,1.4949,1.7005;.6665,-2.0435,-.6893;1.3749,-1.4436,-.3849;.3454,1.4724,-3.0241;.9816,.8805,-3.4371;-.2544,.8759,-2.5354;-.962,-2.2323,1.6133;-1.809,-2.0514,1.1468;-1.1161,-3.0097,2.1586;.5109,.0318,2.3952;1.2612,-.0666,1.78;-.0636,-.7285,2.1906; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 1969 GEPOL Volume 1050.9295 GEPOL Surface-area 835.9194 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59070961 603.24560319 -1289.83631280 -2148.08958818 858.25327537 -0.07324900 -1368.85437194 682.26366233 2.00634219 44.999915302376 44.999915302376 89.999830604751 -45.096215707121 -4.020806058829 -49.117021765950 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3951 -530.2801 -530.2343 -530.2048 -530.0860 -530.0028 -529.9135 -529.8327 -529.8033 -30.6045 -30.3325 -30.2939 -30.0616 -29.9930 -29.9715 -29.6863 -29.5968 -29.3873 -16.2706 -16.1431 -16.0150 -15.9035 -15.8180 -15.7731 -15.7007 -15.6224 -15.5856 -13.5295 -12.9501 -12.6331 -12.5315 -12.4977 -12.1118 -11.9342 -11.9125 -11.2897 -10.2433 -10.2031 -10.1116 -10.0681 -9.9532 -9.9165 -9.8533 -9.8113 -9.7765 2.5702 3.9911 4.3434 4.4688 4.9819 5.6851 6.4638 6.5353 6.8248 7.7007 8.2372 8.4785 8.9441 9.0853 9.3304 9.4741 9.7094 9.9007 21.8785 22.8167 22.9954 23.1843 23.7538 23.8811 24.1340 24.3216 24.7122 25.1124 25.5258 25.6487 25.8023 26.0736 26.2791 26.5870 27.0251 27.2256 27.7899 27.9541 28.2612 28.2989 29.0562 29.3794 29.9300 30.1453 30.5045 31.0519 31.5193 31.8158 32.0944 32.4466 32.7961 33.0742 33.2419 33.5601 33.8817 34.9575 35.2325 36.0369 37.1712 37.8758 38.6855 39.6870 40.3008 46.4137 47.0846 47.9584 48.0842 48.2011 48.2766 48.3925 48.4748 48.5129 48.5430 48.5772 48.6537 48.6792 48.7278 48.7714 48.8089 48.8525 48.9193 49.1164 49.2062 49.2620 49.2995 49.4020 49.5374 49.9945 50.5303 51.1132 52.0439 52.9558 53.6900 54.0193 54.2675 54.5535 54.7829 55.1646 55.8351 67.0327 68.1182 68.3137 68.7206 69.1138 69.6435 70.0496 70.5365 70.6903 73.1374 73.6251 74.1783 74.2275 74.6903 74.8404 74.9910 75.2619 75.7360 686.6468 688.0691 691.2174 692.4166 693.4715 694.1184 695.3372 696.1088 696.7681 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.904957 0.466708 0.467442 0.457707 0.462345 0.451732 -0.947223 0.447401 -0.901291 0.463112 0.449616 0.460045 -0.897170 0.458626 -0.917572 0.457947 -0.938101 0.457090 -0.908173 0.458457 0.458630 -0.897791 0.465167 0.468779 -0.943548 0.450624 0.454399 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9050 0.5333 0.5326 0.5423 0.5377 0.5483 8.9472 0.5526 8.9013 0.5369 0.5504 0.5400 8.8972 0.5414 8.9176 0.5421 8.9381 0.5429 8.9082 0.5415 0.5414 8.8978 0.5348 0.5312 8.9435 0.5494 0.5456 8.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9050 0.4667 0.4674 0.4577 0.4623 0.4517 -0.9472 0.4474 -0.9013 0.4631 0.4496 0.4600 -0.8972 0.4586 -0.9176 0.4579 -0.9381 0.4571 -0.9082 0.4585 0.4586 -0.8978 0.4652 0.4688 -0.9435 0.4506 0.4544 1.6751 0.8094 0.7669 0.7747 0.8155 0.8168 1.5941 0.8275 1.6450 0.7702 0.8239 0.8085 1.6882 0.7830 1.6201 0.8175 1.6107 0.8147 1.6313 0.7743 0.8114 1.6813 0.8082 0.7655 1.5977 0.8194 0.8165 1.6751 0.8094 0.7669 0.7747 0.8155 0.8168 1.5941 0.8275 1.6450 0.7702 0.8239 0.8085 1.6882 0.7830 1.6201 0.8175 1.6107 0.8147 1.6313 0.7743 0.8114 1.6813 0.8082 0.7655 1.5977 0.8194 0.8165 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6224 0.7640 0.1260 0.1241 0.1837 0.7752 0.6344 0.1792 0.6987 0.1170 0.6830 0.6782 0.1448 0.7717 0.6857 0.1594 0.1455 0.1229 0.7569 0.1277 0.6552 0.1614 0.6870 0.7759 0.6824 0.6462 0.7633 0.1195 0.6934 0.6965 0 1 0 2 0 17 0 25 1 6 3 14 4 12 4 16 5 16 5 21 6 7 6 10 7 18 8 9 8 11 8 22 10 14 11 12 12 13 12 20 14 15 15 24 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010618947 -686.521848223846 0.34250 -0.22916 0.11334 -0.44525 -0.24675 -0.69200 1.50497 -0.00959 1.49538 1.65163 4.19810 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.4078,-.1426,.3273;2.1966,.7383,-.0763;3.361,-.1621,.4549;-.1843,3.0291,1.8363;-.4808,-.8568,-1.1692;.1897,-2.2788,.1265;1.6337,2.2178,-.6468;1.2094,2.0053,-1.5018;-3.1345,-1.583,.105;-3.6207,-.9196,.6049;.8896,2.3339,-.0204;-2.5724,-1.0646,-.5015;-1.1618,-.1551,-1.3265;-1.0389,.45,-.5857;-.4202,2.3166,1.2345;-.1457,1.4937,1.6995;.6667,-2.0425,-.6899;1.3753,-1.4438,-.3831;.346,1.472,-3.0248;.9825,.88,-3.4373;-.2537,.8755,-2.5361;-.9613,-2.2327,1.613;-1.8087,-2.0498,1.1479;-1.1162,-3.0094,2.1589;.5111,.0315,2.3963;1.261,-.0652,1.7802;-.064,-.7276,2.1893; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 603.2546276784 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 3.278e-02 Time for diagonalization 0.009 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 0.023 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.4078,-.1426,.3273;2.1966,.7383,-.0763;3.361,-.1621,.4549;-.1843,3.0291,1.8363;-.4808,-.8568,-1.1692;.1897,-2.2788,.1265;1.6337,2.2178,-.6468;1.2094,2.0053,-1.5018;-3.1345,-1.583,.105;-3.6207,-.9196,.6049;.8896,2.3339,-.0204;-2.5724,-1.0646,-.5015;-1.1618,-.1551,-1.3265;-1.0389,.45,-.5857;-.4202,2.3166,1.2345;-.1457,1.4937,1.6995;.6667,-2.0425,-.6899;1.3753,-1.4438,-.3831;.346,1.472,-3.0248;.9825,.88,-3.4373;-.2537,.8755,-2.5361;-.9613,-2.2327,1.613;-1.8087,-2.0498,1.1479;-1.1162,-3.0094,2.1589;.5111,.0315,2.3963;1.261,-.0652,1.7802;-.064,-.7276,2.1893; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 1970 GEPOL Volume 1050.9926 GEPOL Surface-area 835.9835 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59071464 603.25462768 -1289.84534232 -2148.10278619 858.25744387 -0.07331807 -1368.85506923 682.26435459 2.00634118 44.999911256378 44.999911256378 89.999822512755 -45.096312292885 -4.020813399960 -49.117125692845 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3977 -530.2797 -530.2353 -530.2067 -530.0853 -529.9957 -529.9126 -529.8340 -529.8057 -30.6050 -30.3334 -30.2949 -30.0617 -29.9935 -29.9722 -29.6873 -29.5968 -29.3887 -16.2721 -16.1444 -16.0161 -15.9038 -15.8178 -15.7729 -15.7003 -15.6226 -15.5858 -13.5295 -12.9512 -12.6331 -12.5307 -12.4974 -12.1119 -11.9364 -11.9126 -11.2910 -10.2432 -10.2028 -10.1123 -10.0691 -9.9533 -9.9157 -9.8530 -9.8122 -9.7773 2.5696 3.9909 4.3439 4.4699 4.9819 5.6849 6.4646 6.5362 6.8241 7.7022 8.2379 8.4796 8.9429 9.0882 9.3293 9.4757 9.7080 9.9012 21.8771 22.8164 22.9964 23.1842 23.7539 23.8828 24.1361 24.3223 24.7134 25.1127 25.5274 25.6514 25.8025 26.0741 26.2770 26.5876 27.0228 27.2271 27.7909 27.9555 28.2633 28.3011 29.0586 29.3807 29.9265 30.1387 30.5050 31.0523 31.5227 31.8170 32.0895 32.4478 32.7989 33.0733 33.2397 33.5600 33.8827 34.9607 35.2364 36.0392 37.1824 37.8686 38.6924 39.6900 40.2973 46.4147 47.0875 47.9572 48.0846 48.2018 48.2746 48.3910 48.4734 48.5124 48.5428 48.5768 48.6527 48.6793 48.7276 48.7710 48.8086 48.8528 48.9179 49.1172 49.2060 49.2626 49.3002 49.4030 49.5377 49.9963 50.5281 51.1148 52.0414 52.9557 53.6883 54.0197 54.2726 54.5553 54.7813 55.1636 55.8373 67.0413 68.1209 68.3130 68.7253 69.1149 69.6421 70.0455 70.5383 70.6916 73.1336 73.6320 74.1872 74.2174 74.6972 74.8394 74.9959 75.2631 75.7393 686.6469 688.0711 691.2191 692.4169 693.4755 694.1198 695.3420 696.1103 696.7682 -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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.905011 0.466750 0.467464 0.457729 0.462351 0.451760 -0.947207 0.447414 -0.901268 0.463099 0.449660 0.460047 -0.897234 0.458623 -0.917515 0.457885 -0.938133 0.457114 -0.908210 0.458448 0.458631 -0.897792 0.465168 0.468770 -0.943594 0.450668 0.454385 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9050 0.5333 0.5325 0.5423 0.5376 0.5482 8.9472 0.5526 8.9013 0.5369 0.5503 0.5400 8.8972 0.5414 8.9175 0.5421 8.9381 0.5429 8.9082 0.5416 0.5414 8.8978 0.5348 0.5312 8.9436 0.5493 0.5456 8.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9050 0.4667 0.4675 0.4577 0.4624 0.4518 -0.9472 0.4474 -0.9013 0.4631 0.4497 0.4600 -0.8972 0.4586 -0.9175 0.4579 -0.9381 0.4571 -0.9082 0.4584 0.4586 -0.8978 0.4652 0.4688 -0.9436 0.4507 0.4544 1.6750 0.8094 0.7668 0.7747 0.8155 0.8167 1.5941 0.8275 1.6450 0.7703 0.8238 0.8085 1.6882 0.7830 1.6202 0.8175 1.6107 0.8147 1.6312 0.7743 0.8114 1.6813 0.8082 0.7655 1.5977 0.8193 0.8165 1.6750 0.8094 0.7668 0.7747 0.8155 0.8167 1.5941 0.8275 1.6450 0.7703 0.8238 0.8085 1.6882 0.7830 1.6202 0.8175 1.6107 0.8147 1.6312 0.7743 0.8114 1.6813 0.8082 0.7655 1.5977 0.8193 0.8165 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6223 0.7640 0.1261 0.1241 0.1837 0.7752 0.6343 0.1793 0.6987 0.1170 0.6830 0.6781 0.1448 0.7717 0.6857 0.1594 0.1454 0.1229 0.7569 0.1277 0.6552 0.1614 0.6869 0.7759 0.6824 0.6462 0.7633 0.1194 0.6933 0.6965 0 1 0 2 0 17 0 25 1 6 3 14 4 12 4 16 5 16 5 21 6 7 6 10 7 18 8 9 8 11 8 22 10 14 11 12 12 13 12 20 14 15 15 24 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010619757 -686.521855906468 0.33648 -0.22902 0.10746 -0.44593 -0.24628 -0.69221 1.50716 -0.00948 1.49768 1.65340 4.20262 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.4078,-.1426,.3273;2.1966,.7383,-.0763;3.361,-.1621,.4549;-.1843,3.0291,1.8363;-.4808,-.8568,-1.1692;.1897,-2.2788,.1265;1.6337,2.2178,-.6468;1.2094,2.0053,-1.5018;-3.1345,-1.583,.105;-3.6207,-.9196,.6049;.8896,2.3339,-.0204;-2.5724,-1.0646,-.5015;-1.1618,-.1551,-1.3265;-1.0389,.45,-.5857;-.4202,2.3166,1.2345;-.1457,1.4937,1.6995;.6667,-2.0425,-.6899;1.3753,-1.4438,-.3831;.346,1.472,-3.0248;.9825,.88,-3.4373;-.2537,.8755,-2.5361;-.9613,-2.2327,1.613;-1.8087,-2.0498,1.1479;-1.1162,-3.0094,2.1589;.5111,.0315,2.3963;1.261,-.0652,1.7802;-.064,-.7276,2.1893; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 603.2546276784 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 3.278e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.030 sec Total time needed 0.040 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.4078,-.1426,.3273;2.1966,.7383,-.0763;3.361,-.1621,.4549;-.1843,3.0291,1.8363;-.4808,-.8568,-1.1692;.1897,-2.2788,.1265;1.6337,2.2178,-.6468;1.2094,2.0053,-1.5018;-3.1345,-1.583,.105;-3.6207,-.9196,.6049;.8896,2.3339,-.0204;-2.5724,-1.0646,-.5015;-1.1618,-.1551,-1.3265;-1.0389,.45,-.5857;-.4202,2.3166,1.2345;-.1457,1.4937,1.6995;.6667,-2.0425,-.6899;1.3753,-1.4438,-.3831;.346,1.472,-3.0248;.9825,.88,-3.4373;-.2537,.8755,-2.5361;-.9613,-2.2327,1.613;-1.8087,-2.0498,1.1479;-1.1162,-3.0094,2.1589;.5111,.0315,2.3963;1.261,-.0652,1.7802;-.064,-.7276,2.1893; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 1970 GEPOL Volume 1050.9926 GEPOL Surface-area 835.9835 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59071428 603.25462768 -1289.84534196 -2148.10279339 858.25745143 -0.07331281 -1368.85498684 682.26427256 2.00634130 44.999911261217 44.999911261217 89.999822522434 -45.096319960484 -4.020813605329 -49.117133565813 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3953 -530.2785 -530.2366 -530.2047 -530.0849 -529.9991 -529.9142 -529.8342 -529.8038 -30.6047 -30.3332 -30.2944 -30.0619 -29.9934 -29.9722 -29.6873 -29.5968 -29.3885 -16.2720 -16.1441 -16.0157 -15.9038 -15.8180 -15.7729 -15.7004 -15.6223 -15.5859 -13.5294 -12.9509 -12.6331 -12.5305 -12.4975 -12.1118 -11.9365 -11.9127 -11.2911 -10.2428 -10.2024 -10.1117 -10.0691 -9.9533 -9.9162 -9.8533 -9.8121 -9.7769 2.5697 3.9909 4.3439 4.4699 4.9820 5.6849 6.4647 6.5363 6.8242 7.7022 8.2379 8.4797 8.9431 9.0883 9.3294 9.4758 9.7080 9.9014 21.8772 22.8165 22.9963 23.1842 23.7540 23.8829 24.1360 24.3224 24.7134 25.1129 25.5272 25.6513 25.8027 26.0739 26.2770 26.5874 27.0229 27.2271 27.7909 27.9555 28.2634 28.3012 29.0586 29.3806 29.9268 30.1390 30.5051 31.0523 31.5227 31.8169 32.0897 32.4478 32.7989 33.0735 33.2400 33.5599 33.8830 34.9609 35.2366 36.0392 37.1823 37.8688 38.6925 39.6901 40.2974 46.4148 47.0875 47.9577 48.0846 48.2016 48.2745 48.3911 48.4735 48.5128 48.5428 48.5770 48.6530 48.6792 48.7276 48.7710 48.8083 48.8530 48.9181 49.1172 49.2061 49.2625 49.2998 49.4031 49.5374 49.9960 50.5283 51.1152 52.0414 52.9557 53.6884 54.0200 54.2728 54.5555 54.7816 55.1636 55.8372 67.0413 68.1209 68.3131 68.7255 69.1148 69.6423 70.0454 70.5384 70.6919 73.1334 73.6321 74.1874 74.2172 74.6974 74.8394 74.9961 75.2633 75.7394 686.6470 688.0715 691.2192 692.4165 693.4756 694.1200 695.3424 696.1103 696.7688 -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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.905009 0.466761 0.467466 0.457742 0.462350 0.451785 -0.947197 0.447412 -0.901272 0.463109 0.449668 0.460024 -0.897230 0.458612 -0.917522 0.457870 -0.938161 0.457112 -0.908214 0.458440 0.458637 -0.897776 0.465170 0.468762 -0.943583 0.450674 0.454369 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9050 0.5332 0.5325 0.5423 0.5376 0.5482 8.9472 0.5526 8.9013 0.5369 0.5503 0.5400 8.8972 0.5414 8.9175 0.5421 8.9382 0.5429 8.9082 0.5416 0.5414 8.8978 0.5348 0.5312 8.9436 0.5493 0.5456 8.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9050 0.4668 0.4675 0.4577 0.4624 0.4518 -0.9472 0.4474 -0.9013 0.4631 0.4497 0.4600 -0.8972 0.4586 -0.9175 0.4579 -0.9382 0.4571 -0.9082 0.4584 0.4586 -0.8978 0.4652 0.4688 -0.9436 0.4507 0.4544 1.6751 0.8093 0.7668 0.7747 0.8155 0.8167 1.5941 0.8275 1.6450 0.7702 0.8238 0.8085 1.6882 0.7830 1.6202 0.8175 1.6107 0.8147 1.6312 0.7743 0.8114 1.6813 0.8082 0.7655 1.5977 0.8193 0.8165 1.6751 0.8093 0.7668 0.7747 0.8155 0.8167 1.5941 0.8275 1.6450 0.7702 0.8238 0.8085 1.6882 0.7830 1.6202 0.8175 1.6107 0.8147 1.6312 0.7743 0.8114 1.6813 0.8082 0.7655 1.5977 0.8193 0.8165 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6222 0.7640 0.1262 0.1241 0.1838 0.7752 0.6343 0.1794 0.6986 0.1170 0.6830 0.6781 0.1448 0.7717 0.6857 0.1594 0.1454 0.1229 0.7569 0.1277 0.6552 0.1614 0.6869 0.7759 0.6824 0.6463 0.7633 0.1195 0.6933 0.6965 0 1 0 2 0 17 0 25 1 6 3 14 4 12 4 16 5 16 5 21 6 7 6 10 7 18 8 9 8 11 8 22 10 14 11 12 12 13 12 20 14 15 15 24 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010619757 -686.521855548740 0.33648 -0.22871 0.10778 -0.44593 -0.24616 -0.69209 1.50716 -0.00941 1.49774 1.65343 4.20269