Orca 5.0.4 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 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 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 O H H O H H O H H O H H O H H O H H O H H O H 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 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 319.988 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58/rA:60nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;/rC:.9541,-2.1508,-3.4627;.7269,-2.8047,-4.1308;1.5558,-2.6244,-2.8383;-1.4273,-2.1724,2.0264;.8745,3.3641,2.1894;1.1086,-.7548,3.9025;.8311,2.1316,-1.7739;.3174,2.8679,-1.3792;4.0086,-2.1448,.0448;4.1499,-2.7963,.7384;1.6784,2.1392,-1.2888;3.4086,-1.4798,.4496;1.292,3.9587,1.5346;1.9475,3.397,1.0792;-.5396,-2.5486,2.2408;.0702,-1.8156,2.11;1.7063,-.0267,3.7057;1.1203,.7558,3.6155;-2.9543,-1.4118,1.713;-3.1901,-1.5087,.7655;-2.6347,-.4913,1.7779;.1005,2.1417,3.2628;-.6221,1.7743,2.6897;-.339,2.5045,4.0387;-.0249,-.0217,-.1635;-.3744,-.7945,-.6691;.1862,.6826,-.8085;2.3874,-3.5514,-1.6454;2.9862,-3.0167,-1.0783;1.6739,-3.8203,-1.0477;2.3598,-.2547,1.0692;1.4799,-.2819,.6266;2.1646,-.222,2.0345;-1.7036,1.0745,1.6395;-2.1979,1.7438,1.1058;-1.0921,.6602,.9858;-.9167,-2.217,-1.4738;-.5593,-2.9459,-.9185;-.3535,-2.2035,-2.2781;-2.8932,2.8379,-.0208;-2.0952,3.3785,-.1796;-2.9332,2.2301,-.784;-.6931,.6638,-3.5749;-.3236,-.2264,-3.5464;-.0815,1.1902,-3.0283;-.4878,4.1321,-.4371;.1419,4.1288,.3318;-.4167,5.0055,-.8352;-3.5299,-1.5948,-.9919;-2.6587,-1.9576,-1.2424;-3.4691,-.6766,-1.313;-2.9927,.9492,-2.0949;-3.6491,1.1939,-2.755;-2.1621,.8054,-2.604;.1337,-4.1048,.1709;-.437,-4.8797,.1758;-.0994,-3.5926,.9854;2.9249,2.201,.0815;2.805,1.3123,.4905;3.8688,2.2948,-.0796; 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 1420 RIJ-ON(X) (HFX calculated with O(N)) on functions 1420 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 200 Dim 380 ENuc 2390.5674063571 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 2.974e-02 Time for diagonalization 0.035 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.039 sec Total time needed 0.075 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" 319.988 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58/rA:60nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;/rC:.9541,-2.1508,-3.4627;.7269,-2.8047,-4.1308;1.5558,-2.6244,-2.8383;-1.4273,-2.1724,2.0264;.8745,3.3641,2.1894;1.1086,-.7548,3.9025;.8311,2.1316,-1.7739;.3174,2.8679,-1.3792;4.0086,-2.1448,.0448;4.1499,-2.7963,.7384;1.6784,2.1392,-1.2888;3.4086,-1.4798,.4496;1.292,3.9587,1.5346;1.9475,3.397,1.0792;-.5396,-2.5486,2.2408;.0702,-1.8156,2.11;1.7063,-.0267,3.7057;1.1203,.7558,3.6155;-2.9543,-1.4118,1.713;-3.1901,-1.5087,.7655;-2.6347,-.4913,1.7779;.1005,2.1417,3.2628;-.6221,1.7743,2.6897;-.339,2.5045,4.0387;-.0249,-.0217,-.1635;-.3744,-.7945,-.6691;.1862,.6826,-.8085;2.3874,-3.5514,-1.6454;2.9862,-3.0167,-1.0783;1.6739,-3.8203,-1.0477;2.3598,-.2547,1.0692;1.4799,-.2819,.6266;2.1646,-.222,2.0345;-1.7036,1.0745,1.6395;-2.1979,1.7438,1.1058;-1.0921,.6602,.9858;-.9167,-2.217,-1.4738;-.5593,-2.9459,-.9185;-.3535,-2.2035,-2.2781;-2.8932,2.8379,-.0208;-2.0952,3.3785,-.1796;-2.9332,2.2301,-.784;-.6931,.6638,-3.5749;-.3236,-.2264,-3.5464;-.0815,1.1902,-3.0283;-.4878,4.1321,-.4371;.1419,4.1288,.3318;-.4167,5.0055,-.8352;-3.5299,-1.5948,-.9919;-2.6587,-1.9576,-1.2424;-3.4691,-.6766,-1.313;-2.9927,.9492,-2.0949;-3.6491,1.1939,-2.755;-2.1621,.8054,-2.604;.1337,-4.1048,.1709;-.437,-4.8797,.1758;-.0994,-3.5926,.9854;2.9249,2.201,.0815;2.805,1.3123,.4905;3.8688,2.2948,-.0796; 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 4275 GEPOL Volume 2281.2728 GEPOL Surface-area 1736.6446 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.5s) Overall time for CPCM initialization 1.6s -1525.80310218 2390.56740636 -3916.37050853 -6872.33702631 2955.96651778 -0.13102456 -3041.89937692 1516.09627475 2.00640251 100.000080380919 100.000080380919 200.000160761838 -100.216953864861 -8.956182511879 -109.173136376739 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 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49 48 50 50 51 51 52 51 53 54 55 54 56 57 58 57 59 -0.029711914 -1525.632938552967 1.01822 0.48061 1.49883 0.19722 0.39644 0.59367 -0.27773 0.01882 -0.25891 1.63278 4.15020 Orca 5.0.4 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 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 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 O H H O H H O H H O H H O H H O H H O H H O H 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 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 319.988 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58/rA:60nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;/rC:.9569,-2.1516,-3.4623;.7254,-2.8047,-4.1298;1.5576,-2.6278,-2.839;-1.4271,-2.1728,2.0266;.874,3.3647,2.1892;1.1116,-.7552,3.9051;.8313,2.1324,-1.7745;.3174,2.8682,-1.3793;4.0095,-2.1464,.0457;4.1479,-2.7968,.7407;1.6784,2.1395,-1.289;3.4101,-1.4793,.4482;1.2923,3.959,1.5345;1.9475,3.3968,1.0794;-.5392,-2.5489,2.2402;.0701,-1.8148,2.1122;1.7064,-.0258,3.7042;1.118,.755,3.6157;-2.9539,-1.4126,1.7127;-3.1896,-1.5087,.765;-2.6351,-.4919,1.7786;.1003,2.142,3.2626;-.6221,1.7736,2.69;-.3392,2.5051,4.0384;-.0255,-.0214,-.1637;-.3735,-.7941,-.6704;.187,.6832,-.8079;2.389,-3.5537,-1.6443;2.9849,-3.0158,-1.0771;1.6726,-3.8194,-1.0486;2.3599,-.2555,1.0682;1.4796,-.2812,.6262;2.1653,-.2219,2.0336;-1.704,1.074,1.6395;-2.198,1.7445,1.107;-1.0925,.6608,.9852;-.916,-2.2164,-1.4745;-.5609,-2.9451,-.9175;-.3514,-2.2051,-2.2779;-2.8933,2.8379,-.0204;-2.0951,3.3781,-.1793;-2.934,2.2305,-.7839;-.6935,.6655,-3.5753;-.3258,-.2255,-3.5494;-.0807,1.1893,-3.0277;-.4878,4.1322,-.4372;.1419,4.1284,.3318;-.4172,5.0062,-.8341;-3.5295,-1.5956,-.9925;-2.6578,-1.9562,-1.2442;-3.4705,-.6766,-1.3119;-2.9927,.949,-2.0945;-3.6505,1.1933,-2.7534;-2.1626,.8073,-2.605;.1333,-4.105,.1703;-.4372,-4.88,.1757;-.1,-3.5924,.9844;2.925,2.2011,.0812;2.805,1.3126,.4904;3.8689,2.2948,-.0799; 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 1420 RIJ-ON(X) (HFX calculated with O(N)) on functions 1420 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 200 Dim 380 ENuc 2390.4383633884 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 2.973e-02 Time for diagonalization 0.035 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.055 sec Total time needed 0.091 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" 319.988 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58/rA:60nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;/rC:.9569,-2.1516,-3.4623;.7254,-2.8047,-4.1298;1.5576,-2.6278,-2.839;-1.4271,-2.1728,2.0266;.874,3.3647,2.1892;1.1116,-.7552,3.9051;.8313,2.1324,-1.7745;.3174,2.8682,-1.3793;4.0095,-2.1464,.0457;4.1479,-2.7968,.7407;1.6784,2.1395,-1.289;3.4101,-1.4793,.4482;1.2923,3.959,1.5345;1.9475,3.3968,1.0794;-.5392,-2.5489,2.2402;.0701,-1.8148,2.1122;1.7064,-.0258,3.7042;1.118,.755,3.6157;-2.9539,-1.4126,1.7127;-3.1896,-1.5087,.765;-2.6351,-.4919,1.7786;.1003,2.142,3.2626;-.6221,1.7736,2.69;-.3392,2.5051,4.0384;-.0255,-.0214,-.1637;-.3735,-.7941,-.6704;.187,.6832,-.8079;2.389,-3.5537,-1.6443;2.9849,-3.0158,-1.0771;1.6726,-3.8194,-1.0486;2.3599,-.2555,1.0682;1.4796,-.2812,.6262;2.1653,-.2219,2.0336;-1.704,1.074,1.6395;-2.198,1.7445,1.107;-1.0925,.6608,.9852;-.916,-2.2164,-1.4745;-.5609,-2.9451,-.9175;-.3514,-2.2051,-2.2779;-2.8933,2.8379,-.0204;-2.0951,3.3781,-.1793;-2.934,2.2305,-.7839;-.6935,.6655,-3.5753;-.3258,-.2255,-3.5494;-.0807,1.1893,-3.0277;-.4878,4.1322,-.4372;.1419,4.1284,.3318;-.4172,5.0062,-.8341;-3.5295,-1.5956,-.9925;-2.6578,-1.9562,-1.2442;-3.4705,-.6766,-1.3119;-2.9927,.949,-2.0945;-3.6505,1.1933,-2.7534;-2.1626,.8073,-2.605;.1333,-4.105,.1703;-.4372,-4.88,.1757;-.1,-3.5924,.9844;2.925,2.2011,.0812;2.805,1.3126,.4904;3.8689,2.2948,-.0799; 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 4275 GEPOL Volume 2281.3079 GEPOL Surface-area 1736.8992 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.9s) Overall time for CPCM initialization 2.0s -1525.80302365 2390.43836339 -3916.24138704 -6872.08119166 2955.83980461 -0.13109263 -3041.89876575 1516.09574209 2.00640282 100.000075991309 100.000075991309 200.000151982617 -100.216979756033 -8.956152605898 -109.173132361931 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 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49 48 50 50 51 51 52 51 53 54 55 54 56 57 58 57 59 -0.029707569 -1525.632899931391 1.00326 0.47986 1.48312 0.20467 0.39777 0.60244 -0.26778 0.01990 -0.24787 1.61988 4.11742 Orca 5.0.4 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 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 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 O H H O H H O H H O H H O H H O H H O H H O H 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 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 319.988 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58/rA:60nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;/rC:.9559,-2.1518,-3.4627;.7272,-2.8065,-4.1296;1.5571,-2.6253,-2.8379;-1.427,-2.1727,2.0263;.8744,3.3643,2.1894;1.1099,-.7547,3.9039;.8311,2.1323,-1.7745;.3176,2.8685,-1.3795;4.0091,-2.1463,.0457;4.1489,-2.7967,.7404;1.6784,2.1394,-1.2894;3.4089,-1.4804,.4487;1.2922,3.9589,1.5346;1.9476,3.3972,1.0792;-.5393,-2.5488,2.2407;.0703,-1.8152,2.1117;1.7065,-.0263,3.7048;1.1198,.7558,3.6157;-2.954,-1.4127,1.7128;-3.1895,-1.5093,.7652;-2.6348,-.4921,1.7782;.1004,2.1418,3.2628;-.622,1.7741,2.6896;-.3393,2.5049,4.0384;-.0254,-.0213,-.1637;-.3741,-.794,-.67;.1865,.6832,-.8081;2.3878,-3.5528,-1.6446;2.9871,-3.0187,-1.0776;1.6735,-3.8201,-1.0472;2.3599,-.2553,1.0684;1.4799,-.2813,.6259;2.1648,-.2221,2.0337;-1.704,1.0741,1.6397;-2.1985,1.7439,1.1067;-1.0925,.6606,.9854;-.9161,-2.2164,-1.4745;-.5595,-2.9451,-.9185;-.3521,-2.2034,-2.2783;-2.8935,2.838,-.0203;-2.0953,3.3784,-.1789;-2.9337,2.2305,-.7837;-.6938,.6654,-3.5755;-.325,-.2251,-3.548;-.0817,1.1908,-3.0286;-.4879,4.1322,-.437;.1419,4.1286,.3319;-.4173,5.006,-.8343;-3.5296,-1.5955,-.9923;-2.658,-1.9569,-1.2432;-3.4699,-.6769,-1.3126;-2.9929,.9494,-2.0946;-3.6504,1.1938,-2.7538;-2.1628,.807,-2.6048;.1329,-4.105,.1705;-.4379,-4.8798,.1756;-.1002,-3.5926,.9848;2.925,2.2012,.0811;2.8051,1.3126,.4901;3.8689,2.295,-.08; 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 1420 RIJ-ON(X) (HFX calculated with O(N)) on functions 1420 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 200 Dim 380 ENuc 2390.4182561224 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 2.974e-02 Time for diagonalization 0.035 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.032 sec Total time needed 0.068 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" 319.988 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58/rA:60nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;/rC:.9559,-2.1518,-3.4627;.7272,-2.8065,-4.1296;1.5571,-2.6253,-2.8379;-1.427,-2.1727,2.0263;.8744,3.3643,2.1894;1.1099,-.7547,3.9039;.8311,2.1323,-1.7745;.3176,2.8685,-1.3795;4.0091,-2.1463,.0457;4.1489,-2.7967,.7404;1.6784,2.1394,-1.2894;3.4089,-1.4804,.4487;1.2922,3.9589,1.5346;1.9476,3.3972,1.0792;-.5393,-2.5488,2.2407;.0703,-1.8152,2.1117;1.7065,-.0263,3.7048;1.1198,.7558,3.6157;-2.954,-1.4127,1.7128;-3.1895,-1.5093,.7652;-2.6348,-.4921,1.7782;.1004,2.1418,3.2628;-.622,1.7741,2.6896;-.3393,2.5049,4.0384;-.0254,-.0213,-.1637;-.3741,-.794,-.67;.1865,.6832,-.8081;2.3878,-3.5528,-1.6446;2.9871,-3.0187,-1.0776;1.6735,-3.8201,-1.0472;2.3599,-.2553,1.0684;1.4799,-.2813,.6259;2.1648,-.2221,2.0337;-1.704,1.0741,1.6397;-2.1985,1.7439,1.1067;-1.0925,.6606,.9854;-.9161,-2.2164,-1.4745;-.5595,-2.9451,-.9185;-.3521,-2.2034,-2.2783;-2.8935,2.838,-.0203;-2.0953,3.3784,-.1789;-2.9337,2.2305,-.7837;-.6938,.6654,-3.5755;-.325,-.2251,-3.548;-.0817,1.1908,-3.0286;-.4879,4.1322,-.437;.1419,4.1286,.3319;-.4173,5.006,-.8343;-3.5296,-1.5955,-.9923;-2.658,-1.9569,-1.2432;-3.4699,-.6769,-1.3126;-2.9929,.9494,-2.0946;-3.6504,1.1938,-2.7538;-2.1628,.807,-2.6048;.1329,-4.105,.1705;-.4379,-4.8798,.1756;-.1002,-3.5926,.9848;2.925,2.2012,.0811;2.8051,1.3126,.4901;3.8689,2.295,-.08; 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 4275 GEPOL Volume 2281.3087 GEPOL Surface-area 1736.8295 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.2s) Overall time for CPCM initialization 1.3s -1525.80308906 2390.41825612 -3916.22134518 -6872.04169085 2955.82034567 -0.13101603 -3041.89953661 1516.09644755 2.00640239 100.000077842045 100.000077842045 200.000155684090 -100.216871814354 -8.956139089466 -109.173010903820 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 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AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58/rA:60nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;/rC:.9573,-2.1527,-3.4618;.7272,-2.8056,-4.1299;1.5583,-2.6284,-2.8385;-1.4269,-2.1731,2.0265;.8745,3.3644,2.1894;1.1113,-.7547,3.9043;.8312,2.1325,-1.7748;.3175,2.8686,-1.3797;4.0092,-2.1466,.0462;4.1484,-2.7975,.7407;1.6785,2.1399,-1.2896;3.4096,-1.4803,.4496;1.2923,3.9589,1.5346;1.9476,3.3971,1.0792;-.5391,-2.549,2.2409;.0704,-1.8154,2.1118;1.707,-.0257,3.7048;1.1195,.7557,3.615;-2.9539,-1.4131,1.7128;-3.1893,-1.5099,.7651;-2.6348,-.4924,1.778;.1001,2.1419,3.2627;-.6224,1.7741,2.6897;-.3394,2.505,4.0384;-.0253,-.0209,-.1637;-.3742,-.7937,-.6698;.1862,.6836,-.8083;2.3887,-3.5545,-1.6436;2.9856,-3.0178,-1.0765;1.6733,-3.8214,-1.0473;2.3599,-.2553,1.0682;1.4799,-.2817,.6256;2.1646,-.2221,2.0334;-1.7042,1.074,1.6398;-2.1987,1.7436,1.1067;-1.0928,.6603,.9856;-.9157,-2.2158,-1.4749;-.5595,-2.9447,-.919;-.3514,-2.2027,-2.2785;-2.8936,2.8383,-.0199;-2.0954,3.3786,-.1789;-2.934,2.2306,-.7831;-.6944,.6664,-3.5757;-.3263,-.2244,-3.5489;-.0818,1.1911,-3.0285;-.488,4.1323,-.4369;.142,4.1288,.332;-.4174,5.006,-.8342;-3.5294,-1.5956,-.9925;-2.6578,-1.957,-1.2436;-3.4697,-.6771,-1.3127;-2.9935,.9499,-2.0945;-3.6507,1.1943,-2.7539;-2.1631,.8072,-2.6044;.1323,-4.1047,.1701;-.4384,-4.8795,.1758;-.0996,-3.5924,.9849;2.9251,2.2014,.0809;2.8053,1.3126,.4896;3.869,2.2952,-.0803; 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 1420 RIJ-ON(X) (HFX calculated with O(N)) on functions 1420 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 200 Dim 380 ENuc 2390.3346014046 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 2.974e-02 Time for diagonalization 0.034 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.032 sec Total time needed 0.067 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" 319.988 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58/rA:60nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;/rC:.9573,-2.1527,-3.4618;.7272,-2.8056,-4.1299;1.5583,-2.6284,-2.8385;-1.4269,-2.1731,2.0265;.8745,3.3644,2.1894;1.1113,-.7547,3.9043;.8312,2.1325,-1.7748;.3175,2.8686,-1.3797;4.0092,-2.1466,.0462;4.1484,-2.7975,.7407;1.6785,2.1399,-1.2896;3.4096,-1.4803,.4496;1.2923,3.9589,1.5346;1.9476,3.3971,1.0792;-.5391,-2.549,2.2409;.0704,-1.8154,2.1118;1.707,-.0257,3.7048;1.1195,.7557,3.615;-2.9539,-1.4131,1.7128;-3.1893,-1.5099,.7651;-2.6348,-.4924,1.778;.1001,2.1419,3.2627;-.6224,1.7741,2.6897;-.3394,2.505,4.0384;-.0253,-.0209,-.1637;-.3742,-.7937,-.6698;.1862,.6836,-.8083;2.3887,-3.5545,-1.6436;2.9856,-3.0178,-1.0765;1.6733,-3.8214,-1.0473;2.3599,-.2553,1.0682;1.4799,-.2817,.6256;2.1646,-.2221,2.0334;-1.7042,1.074,1.6398;-2.1987,1.7436,1.1067;-1.0928,.6603,.9856;-.9157,-2.2158,-1.4749;-.5595,-2.9447,-.919;-.3514,-2.2027,-2.2785;-2.8936,2.8383,-.0199;-2.0954,3.3786,-.1789;-2.934,2.2306,-.7831;-.6944,.6664,-3.5757;-.3263,-.2244,-3.5489;-.0818,1.1911,-3.0285;-.488,4.1323,-.4369;.142,4.1288,.332;-.4174,5.006,-.8342;-3.5294,-1.5956,-.9925;-2.6578,-1.957,-1.2436;-3.4697,-.6771,-1.3127;-2.9935,.9499,-2.0945;-3.6507,1.1943,-2.7539;-2.1631,.8072,-2.6044;.1323,-4.1047,.1701;-.4384,-4.8795,.1758;-.0996,-3.5924,.9849;2.9251,2.2014,.0809;2.8053,1.3126,.4896;3.869,2.2952,-.0803; 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 4276 GEPOL Volume 2281.3326 GEPOL Surface-area 1736.9932 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! 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49 48 50 50 51 51 52 51 53 54 55 54 56 57 58 57 59 -0.029704584 -1525.632914679059 1.00907 0.47980 1.48887 0.20090 0.39768 0.59858 -0.27409 0.01903 -0.25506 1.62484 4.13001 Orca 5.0.4 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 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 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 O H H O H H O H H O H H O H H O H H O H H O H 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 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 319.988 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58/rA:60nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;/rC:.9594,-2.1538,-3.4622;.728,-2.8083,-4.1283;1.5593,-2.6288,-2.8373;-1.4266,-2.1734,2.0268;.8743,3.3645,2.1892;1.1136,-.7544,3.9057;.8313,2.1333,-1.7755;.3176,2.8692,-1.3801;4.0093,-2.1481,.0472;4.1472,-2.7981,.7429;1.6785,2.1403,-1.2902;3.4091,-1.4813,.4487;1.2925,3.9589,1.5345;1.9477,3.3969,1.0793;-.5387,-2.5494,2.2409;.0705,-1.8152,2.1133;1.7078,-.0249,3.7036;1.1193,.7559,3.6149;-2.9536,-1.4141,1.7123;-3.189,-1.5103,.7646;-2.6351,-.4933,1.7783;.0997,2.1419,3.2625;-.6228,1.7735,2.69;-.3398,2.5053,4.0381;-.0258,-.02,-.1641;-.3736,-.7928,-.6709;.1864,.6846,-.8083;2.3889,-3.5565,-1.6427;2.9871,-3.021,-1.0758;1.673,-3.8218,-1.0463;2.3598,-.2557,1.0671;1.4793,-.2813,.6255;2.1654,-.2219,2.0325;-1.7049,1.0734,1.64;-2.1989,1.7439,1.1075;-1.0934,.6604,.9855;-.9144,-2.2146,-1.476;-.56,-2.9436,-.9189;-.3492,-2.2033,-2.279;-2.8939,2.8385,-.0192;-2.0956,3.3786,-.1781;-2.9345,2.2311,-.7827;-.6955,.6686,-3.5763;-.3285,-.2227,-3.5508;-.0822,1.1918,-3.0285;-.4881,4.1324,-.4367;.1419,4.1286,.3321;-.418,5.0065,-.8332;-3.5286,-1.5963,-.9932;-2.6567,-1.9563,-1.2451;-3.4703,-.6773,-1.3122;-2.9941,.9502,-2.0941;-3.6522,1.1945,-2.7526;-2.1641,.8088,-2.6049;.1317,-4.1044,.1697;-.4388,-4.8793,.1751;-.1008,-3.5922,.9843;2.9253,2.2015,.0803;2.8054,1.313,.4892;3.8692,2.2953,-.0808; 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 1420 RIJ-ON(X) (HFX calculated with O(N)) on functions 1420 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 200 Dim 380 ENuc 2390.1930024814 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 2.973e-02 Time for diagonalization 0.034 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.177 sec Total time needed 0.212 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" 319.988 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58/rA:60nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;/rC:.9594,-2.1538,-3.4622;.728,-2.8083,-4.1283;1.5593,-2.6288,-2.8373;-1.4266,-2.1734,2.0268;.8743,3.3645,2.1892;1.1136,-.7544,3.9057;.8313,2.1333,-1.7755;.3176,2.8692,-1.3801;4.0093,-2.1481,.0472;4.1472,-2.7981,.7429;1.6785,2.1403,-1.2902;3.4091,-1.4813,.4487;1.2925,3.9589,1.5345;1.9477,3.3969,1.0793;-.5387,-2.5494,2.2409;.0705,-1.8152,2.1133;1.7078,-.0249,3.7036;1.1193,.7559,3.6149;-2.9536,-1.4141,1.7123;-3.189,-1.5103,.7646;-2.6351,-.4933,1.7783;.0997,2.1419,3.2625;-.6228,1.7735,2.69;-.3398,2.5053,4.0381;-.0258,-.02,-.1641;-.3736,-.7928,-.6709;.1864,.6846,-.8083;2.3889,-3.5565,-1.6427;2.9871,-3.021,-1.0758;1.673,-3.8218,-1.0463;2.3598,-.2557,1.0671;1.4793,-.2813,.6255;2.1654,-.2219,2.0325;-1.7049,1.0734,1.64;-2.1989,1.7439,1.1075;-1.0934,.6604,.9855;-.9144,-2.2146,-1.476;-.56,-2.9436,-.9189;-.3492,-2.2033,-2.279;-2.8939,2.8385,-.0192;-2.0956,3.3786,-.1781;-2.9345,2.2311,-.7827;-.6955,.6686,-3.5763;-.3285,-.2227,-3.5508;-.0822,1.1918,-3.0285;-.4881,4.1324,-.4367;.1419,4.1286,.3321;-.418,5.0065,-.8332;-3.5286,-1.5963,-.9932;-2.6567,-1.9563,-1.2451;-3.4703,-.6773,-1.3122;-2.9941,.9502,-2.0941;-3.6522,1.1945,-2.7526;-2.1641,.8088,-2.6049;.1317,-4.1044,.1697;-.4388,-4.8793,.1751;-.1008,-3.5922,.9843;2.9253,2.2015,.0803;2.8054,1.313,.4892;3.8692,2.2953,-.0808; 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 4275 GEPOL Volume 2281.3249 GEPOL Surface-area 1737.1650 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.2s) Overall time for CPCM initialization 1.3s -1525.80300777 2390.19300248 -3915.99601025 -6871.59403838 2955.59802812 -0.13105523 -3041.89928118 1516.09627341 2.00640245 100.000078109245 100.000078109245 200.000156218490 -100.216923737874 -8.956093420631 -109.173017158505 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 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49 48 50 50 51 51 52 51 53 54 55 54 56 57 58 57 59 -0.029699822 -1525.632946962088 1.00395 0.47900 1.48295 0.20291 0.39856 0.60147 -0.26351 0.01976 -0.24375 1.61874 4.11451 Orca 5.0.4 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 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 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 O H H O H H O H H O H H O H H O H H O H H O H 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 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 319.988 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58/rA:60nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;/rC:.9597,-2.1546,-3.4615;.7287,-2.8084,-4.1285;1.5601,-2.6302,-2.8374;-1.4264,-2.1734,2.0265;.8745,3.3642,2.1892;1.1129,-.7539,3.9049;.8311,2.1336,-1.7757;.3177,2.8696,-1.3802;4.0092,-2.1488,.0477;4.1474,-2.7985,.7435;1.6784,2.1403,-1.2906;3.4094,-1.4816,.4493;1.2924,3.9588,1.5346;1.9477,3.3971,1.0791;-.5387,-2.5494,2.241;.0707,-1.8153,2.1135;1.7081,-.025,3.7036;1.1205,.7565,3.6153;-2.9536,-1.4143,1.7123;-3.1887,-1.5108,.7645;-2.635,-.4936,1.7781;.0998,2.1417,3.2626;-.6226,1.7739,2.6895;-.34,2.505,4.0381;-.0259,-.0199,-.1642;-.3737,-.7926,-.6711;.1865,.6847,-.8083;2.3892,-3.5574,-1.6422;2.9864,-3.0211,-1.0751;1.6731,-3.823,-1.0461;2.36,-.2557,1.0671;1.4798,-.2809,.6246;2.1649,-.2221,2.0323;-1.7049,1.0732,1.6401;-2.1994,1.7435,1.1078;-1.0934,.6606,.9854;-.9143,-2.2146,-1.4759;-.5588,-2.9433,-.9193;-.3493,-2.2021,-2.2791;-2.8941,2.8385,-.0189;-2.0957,3.3786,-.1776;-2.9348,2.2314,-.7826;-.696,.6689,-3.5764;-.3282,-.222,-3.5502;-.0831,1.1932,-3.0293;-.4882,4.1324,-.4366;.1418,4.1285,.3322;-.4181,5.0066,-.833;-3.5286,-1.5964,-.9933;-2.6565,-1.9565,-1.2447;-3.4701,-.6775,-1.3127;-2.9944,.9504,-2.0939;-3.6527,1.1947,-2.7522;-2.1645,.8094,-2.605;.1315,-4.1046,.1697;-.4396,-4.8791,.1751;-.1008,-3.592,.9841;2.9252,2.2016,.0801;2.8054,1.3129,.4888;3.8691,2.2954,-.0811; 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 1420 RIJ-ON(X) (HFX calculated with O(N)) on functions 1420 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 200 Dim 380 ENuc 2390.1462965022 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 2.973e-02 Time for diagonalization 0.034 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.032 sec Total time needed 0.067 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" 319.988 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58/rA:60nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;/rC:.9597,-2.1546,-3.4615;.7287,-2.8084,-4.1285;1.5601,-2.6302,-2.8374;-1.4264,-2.1734,2.0265;.8745,3.3642,2.1892;1.1129,-.7539,3.9049;.8311,2.1336,-1.7757;.3177,2.8696,-1.3802;4.0092,-2.1488,.0477;4.1474,-2.7985,.7435;1.6784,2.1403,-1.2906;3.4094,-1.4816,.4493;1.2924,3.9588,1.5346;1.9477,3.3971,1.0791;-.5387,-2.5494,2.241;.0707,-1.8153,2.1135;1.7081,-.025,3.7036;1.1205,.7565,3.6153;-2.9536,-1.4143,1.7123;-3.1887,-1.5108,.7645;-2.635,-.4936,1.7781;.0998,2.1417,3.2626;-.6226,1.7739,2.6895;-.34,2.505,4.0381;-.0259,-.0199,-.1642;-.3737,-.7926,-.6711;.1865,.6847,-.8083;2.3892,-3.5574,-1.6422;2.9864,-3.0211,-1.0751;1.6731,-3.823,-1.0461;2.36,-.2557,1.0671;1.4798,-.2809,.6246;2.1649,-.2221,2.0323;-1.7049,1.0732,1.6401;-2.1994,1.7435,1.1078;-1.0934,.6606,.9854;-.9143,-2.2146,-1.4759;-.5588,-2.9433,-.9193;-.3493,-2.2021,-2.2791;-2.8941,2.8385,-.0189;-2.0957,3.3786,-.1776;-2.9348,2.2314,-.7826;-.696,.6689,-3.5764;-.3282,-.222,-3.5502;-.0831,1.1932,-3.0293;-.4882,4.1324,-.4366;.1418,4.1285,.3322;-.4181,5.0066,-.833;-3.5286,-1.5964,-.9933;-2.6565,-1.9565,-1.2447;-3.4701,-.6775,-1.3127;-2.9944,.9504,-2.0939;-3.6527,1.1947,-2.7522;-2.1645,.8094,-2.605;.1315,-4.1046,.1697;-.4396,-4.8791,.1751;-.1008,-3.592,.9841;2.9252,2.2016,.0801;2.8054,1.3129,.4888;3.8691,2.2954,-.0811; 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 4274 GEPOL Volume 2281.2970 GEPOL Surface-area 1737.2075 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.2s) Overall time for CPCM initialization 1.3s -1525.80298777 2390.14629650 -3915.94928427 -6871.49902525 2955.54974098 -0.13105979 -3041.89911329 1516.09612552 2.00640254 100.000077402274 100.000077402274 200.000154804548 -100.216953576058 -8.956086653943 -109.173040230001 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 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49 48 50 50 51 51 52 51 53 54 55 54 56 57 58 57 59 -0.029698634 -1525.632935698015 1.00594 0.47901 1.48495 0.20954 0.39924 0.60877 -0.26818 0.01912 -0.24907 1.62411 4.12815 Orca 5.0.4 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 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 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 O H H O H H O H H O H H O H H O H H O H H O H 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 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 319.988 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58/rA:60nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;/rC:.9611,-2.1558,-3.461;.7297,-2.8096,-4.1279;1.5611,-2.6317,-2.8368;-1.4263,-2.1738,2.0265;.8745,3.3641,2.1892;1.1146,-.7537,3.9052;.8311,2.1342,-1.776;.3175,2.87,-1.3803;4.0091,-2.1498,.0486;4.147,-2.7995,.7444;1.6785,2.1412,-1.2911;3.409,-1.4827,.4499;1.2925,3.9588,1.5346;1.9477,3.397,1.0791;-.5385,-2.5496,2.2411;.0708,-1.8154,2.1135;1.7089,-.0242,3.7034;1.1202,.7564,3.6144;-2.9535,-1.4149,1.712;-3.1884,-1.5117,.7643;-2.635,-.494,1.7775;.0995,2.1418,3.2625;-.623,1.7736,2.6897;-.3401,2.505,4.0381;-.0258,-.0193,-.1643;-.3739,-.792,-.6711;.1862,.6854,-.8086;2.3894,-3.559,-1.6412;2.987,-3.023,-1.0742;1.6733,-3.8244,-1.045;2.3601,-.2558,1.0667;1.4799,-.2809,.6243;2.165,-.2218,2.0319;-1.7051,1.0731,1.6402;-2.1999,1.7431,1.1079;-1.0936,.6606,.9854;-.9136,-2.2136,-1.4765;-.5586,-2.9427,-.9199;-.3481,-2.2012,-2.2794;-2.8944,2.8389,-.0183;-2.096,3.3788,-.1773;-2.9353,2.2315,-.7818;-.6971,.6707,-3.5768;-.3302,-.2205,-3.5514;-.0836,1.1939,-3.0292;-.4884,4.1325,-.4363;.1418,4.1287,.3323;-.4185,5.0067,-.8328;-3.5281,-1.5966,-.9937;-2.656,-1.9565,-1.2452;-3.4699,-.6777,-1.313;-2.9952,.9511,-2.0936;-3.6535,1.1954,-2.752;-2.1653,.8101,-2.6045;.1307,-4.1042,.1692;-.4404,-4.8787,.1753;-.1002,-3.5918,.9842;2.9253,2.2017,.0797;2.8056,1.3128,.4879;3.8691,2.2957,-.0816; 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 1420 RIJ-ON(X) (HFX calculated with O(N)) on functions 1420 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 200 Dim 380 ENuc 2390.0512066117 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 2.973e-02 Time for diagonalization 0.033 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.031 sec Total time needed 0.065 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" 319.988 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58/rA:60nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;/rC:.9611,-2.1558,-3.461;.7297,-2.8096,-4.1279;1.5611,-2.6317,-2.8368;-1.4263,-2.1738,2.0265;.8745,3.3641,2.1892;1.1146,-.7537,3.9052;.8311,2.1342,-1.776;.3175,2.87,-1.3803;4.0091,-2.1498,.0486;4.147,-2.7995,.7444;1.6785,2.1412,-1.2911;3.409,-1.4827,.4499;1.2925,3.9588,1.5346;1.9477,3.397,1.0791;-.5385,-2.5496,2.2411;.0708,-1.8154,2.1135;1.7089,-.0242,3.7034;1.1202,.7564,3.6144;-2.9535,-1.4149,1.712;-3.1884,-1.5117,.7643;-2.635,-.494,1.7775;.0995,2.1418,3.2625;-.623,1.7736,2.6897;-.3401,2.505,4.0381;-.0258,-.0193,-.1643;-.3739,-.792,-.6711;.1862,.6854,-.8086;2.3894,-3.559,-1.6412;2.987,-3.023,-1.0742;1.6733,-3.8244,-1.045;2.3601,-.2558,1.0667;1.4799,-.2809,.6243;2.165,-.2218,2.0319;-1.7051,1.0731,1.6402;-2.1999,1.7431,1.1079;-1.0936,.6606,.9854;-.9136,-2.2136,-1.4765;-.5586,-2.9427,-.9199;-.3481,-2.2012,-2.2794;-2.8944,2.8389,-.0183;-2.096,3.3788,-.1773;-2.9353,2.2315,-.7818;-.6971,.6707,-3.5768;-.3302,-.2205,-3.5514;-.0836,1.1939,-3.0292;-.4884,4.1325,-.4363;.1418,4.1287,.3323;-.4185,5.0067,-.8328;-3.5281,-1.5966,-.9937;-2.656,-1.9565,-1.2452;-3.4699,-.6777,-1.313;-2.9952,.9511,-2.0936;-3.6535,1.1954,-2.752;-2.1653,.8101,-2.6045;.1307,-4.1042,.1692;-.4404,-4.8787,.1753;-.1002,-3.5918,.9842;2.9253,2.2017,.0797;2.8056,1.3128,.4879;3.8691,2.2957,-.0816; 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 4273 GEPOL Volume 2281.2912 GEPOL Surface-area 1737.3372 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.1s) Overall time for CPCM initialization 1.2s -1525.80296786 2390.05120661 -3915.85417447 -6871.31010319 2955.45592872 -0.13106847 -3041.89936035 1516.09639249 2.00640235 100.000078792044 100.000078792044 200.000157584089 -100.216975686423 -8.956075901786 -109.173051588209 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 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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 1420 RIJ-ON(X) (HFX calculated with O(N)) on functions 1420 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 200 Dim 380 ENuc 2390.0512066117 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 2.973e-02 Time for diagonalization 0.032 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.029 sec Total time needed 0.062 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" 319.988 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58/rA:60nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;/rC:.9611,-2.1558,-3.461;.7297,-2.8096,-4.1279;1.5611,-2.6317,-2.8368;-1.4263,-2.1738,2.0265;.8745,3.3641,2.1892;1.1146,-.7537,3.9052;.8311,2.1342,-1.776;.3175,2.87,-1.3803;4.0091,-2.1498,.0486;4.147,-2.7995,.7444;1.6785,2.1412,-1.2911;3.409,-1.4827,.4499;1.2925,3.9588,1.5346;1.9477,3.397,1.0791;-.5385,-2.5496,2.2411;.0708,-1.8154,2.1135;1.7089,-.0242,3.7034;1.1202,.7564,3.6144;-2.9535,-1.4149,1.712;-3.1884,-1.5117,.7643;-2.635,-.494,1.7775;.0995,2.1418,3.2625;-.623,1.7736,2.6897;-.3401,2.505,4.0381;-.0258,-.0193,-.1643;-.3739,-.792,-.6711;.1862,.6854,-.8086;2.3894,-3.559,-1.6412;2.987,-3.023,-1.0742;1.6733,-3.8244,-1.045;2.3601,-.2558,1.0667;1.4799,-.2809,.6243;2.165,-.2218,2.0319;-1.7051,1.0731,1.6402;-2.1999,1.7431,1.1079;-1.0936,.6606,.9854;-.9136,-2.2136,-1.4765;-.5586,-2.9427,-.9199;-.3481,-2.2012,-2.2794;-2.8944,2.8389,-.0183;-2.096,3.3788,-.1773;-2.9353,2.2315,-.7818;-.6971,.6707,-3.5768;-.3302,-.2205,-3.5514;-.0836,1.1939,-3.0292;-.4884,4.1325,-.4363;.1418,4.1287,.3323;-.4185,5.0067,-.8328;-3.5281,-1.5966,-.9937;-2.656,-1.9565,-1.2452;-3.4699,-.6777,-1.313;-2.9952,.9511,-2.0936;-3.6535,1.1954,-2.752;-2.1653,.8101,-2.6045;.1307,-4.1042,.1692;-.4404,-4.8787,.1753;-.1002,-3.5918,.9842;2.9253,2.2017,.0797;2.8056,1.3128,.4879;3.8691,2.2957,-.0816; 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 4273 GEPOL Volume 2281.2912 GEPOL Surface-area 1737.3372 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! 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