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 O H H O H O H H 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 H H 1 2 2 1 2 1 2 2 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 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:2.4706,2.9452,.4394;-1.551,3.1692,.0166;-.0035,2.4061,-1.151;3.5474,-.828,.0917;4.4994,-.9188,-.0164;2.6699,1.043,-1.6601;1.7295,.8198,-1.7325;3.2631,-.1837,-.6003;2.6857,1.786,-1.0286;-2.4682,2.9613,.3073;-2.9395,3.7997,.3311;-.0037,3.2898,-.7554;.8082,3.2927,-.2145;-2.8255,.9078,-1.6542;-2.8206,1.6863,-1.0699;-3.1575,.1867,-1.0812;-1.9213,-3.1332,-.2623;-1.3529,-2.8883,-1.0173;-1.3071,-3.098,.4937;-2.5374,.7576,2.0385;-2.5594,1.5859,1.5249;-2.9621,.1017,1.4548;-3.5349,-1.0513,.1404;-4.437,-1.3856,.1536;-2.9517,-1.8393,-.0077;2.0394,-3.1189,-.3083;2.6197,-2.3408,-.1885;1.4383,-2.8723,-1.0362;-.1804,.3119,-1.3453;-1.1282,.5239,-1.5264;-.1229,.2126,-.366;.1695,-2.7272,1.5668;.3996,-3.1423,2.404;.9122,-2.9283,.942;-.021,-.006,1.3671;.021,-.9772,1.4989;-.9077,.2771,1.6943;.0403,-2.2783,-2.0735;-.0179,-1.3146,-1.8703;.036,-2.3464,-3.0333;2.4682,.8508,2.1317;2.964,.2474,1.5493;2.4963,2.2353,1.1273;1.5359,.5869,1.9839;3.148,3.5835,.6846; 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 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1472.6594895646 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 3.127e-02 Time for diagonalization 0.017 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.031 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" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:2.4706,2.9452,.4394;-1.551,3.1692,.0166;-.0035,2.4061,-1.151;3.5474,-.828,.0917;4.4994,-.9188,-.0164;2.6699,1.043,-1.6601;1.7295,.8198,-1.7325;3.2631,-.1837,-.6003;2.6857,1.786,-1.0286;-2.4682,2.9613,.3073;-2.9395,3.7997,.3311;-.0037,3.2898,-.7554;.8082,3.2927,-.2145;-2.8255,.9078,-1.6542;-2.8206,1.6863,-1.0699;-3.1575,.1867,-1.0812;-1.9213,-3.1332,-.2623;-1.3529,-2.8883,-1.0173;-1.3071,-3.098,.4937;-2.5374,.7576,2.0385;-2.5594,1.5859,1.5249;-2.9621,.1017,1.4548;-3.5349,-1.0513,.1404;-4.437,-1.3856,.1536;-2.9517,-1.8393,-.0077;2.0394,-3.1189,-.3083;2.6197,-2.3408,-.1885;1.4383,-2.8723,-1.0362;-.1804,.3119,-1.3453;-1.1282,.5239,-1.5264;-.1229,.2126,-.366;.1695,-2.7272,1.5668;.3996,-3.1423,2.404;.9122,-2.9283,.942;-.021,-.006,1.3671;.021,-.9772,1.4989;-.9077,.2771,1.6943;.0403,-2.2783,-2.0735;-.0179,-1.3146,-1.8703;.036,-2.3464,-3.0333;2.4682,.8508,2.1317;2.964,.2474,1.5493;2.4963,2.2353,1.1273;1.5359,.5869,1.9839;3.148,3.5835,.6846; 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 3184 GEPOL Volume 1714.1183 GEPOL Surface-area 1301.5862 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34915485 1472.65948956 -2617.00864441 -4515.09115103 1898.08250662 -0.09055181 -2281.39964452 1137.05048967 2.00641895 75.000059367513 75.000059367513 150.000118735026 -75.157449204253 -6.714807454122 -81.872256658375 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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3.6536 4.3107 4.5053 4.5148 5.0908 5.5441 6.3126 6.4215 6.4810 6.5951 6.6284 7.0833 7.9490 8.1909 8.4964 8.7092 8.7592 8.8897 9.0967 9.2915 9.3375 9.5516 9.6240 9.7251 9.8223 9.8999 10.0999 10.1873 21.9055 22.1113 22.4656 22.6594 22.7457 23.0254 23.3669 23.3784 23.8197 24.0268 24.0977 24.1975 24.4069 24.5901 25.0086 25.0812 25.2622 25.3736 25.6520 25.7741 25.8858 26.0740 26.2905 26.3461 26.5718 27.0711 27.3040 27.3854 27.7464 27.9408 28.0648 28.2283 28.7395 28.8884 29.0297 29.2166 29.5458 29.7357 29.9499 30.0341 30.1749 30.5073 30.7075 30.8470 31.1334 31.3951 31.6019 31.7013 31.8962 32.0107 32.3484 32.8994 32.9600 33.0868 33.3038 33.3420 33.4098 33.6374 33.9568 34.2215 34.3325 34.8870 35.5202 35.6880 36.0097 36.7844 37.5230 38.2020 38.2864 38.8764 39.4595 39.8365 40.0834 40.3171 40.7607 46.5919 47.1772 47.3982 47.5440 48.0187 48.1334 48.2013 48.2696 48.2962 48.3649 48.3811 48.4138 48.4463 48.4978 48.5269 48.5418 48.5679 48.5959 48.6080 48.6335 48.6765 48.7052 48.7481 48.7762 48.8298 48.8586 48.9206 48.9374 48.9591 48.9758 49.0284 49.1083 49.1412 49.1680 49.2425 49.3667 49.5769 50.0404 50.2703 50.5076 50.6830 51.1021 52.3225 52.4453 52.7126 53.1365 53.2009 53.3005 53.7548 54.0334 54.1254 54.2741 54.3088 54.5488 54.6479 55.0004 55.3302 55.4484 55.8462 56.5602 67.4761 67.9478 68.4197 68.9552 69.0184 69.2438 69.4623 69.5022 69.6026 70.0175 70.0696 70.5111 70.6333 71.5252 73.0343 73.6537 74.0826 74.2337 74.5073 74.5909 74.7073 74.7575 74.9089 74.9375 75.0752 75.2065 75.2548 75.7367 76.2678 76.4434 687.1454 688.5002 688.9074 689.8628 691.9059 692.5835 693.9907 694.1900 694.8532 695.0455 695.9235 696.0262 696.2728 696.4026 697.3661 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H 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 H H -0.904430 0.468460 0.446623 -0.895967 0.467961 -0.923964 0.459081 0.466399 0.454492 -0.900288 0.467810 -0.927231 0.460772 -0.941417 0.447544 0.456751 -0.935487 0.454452 0.456529 -0.941396 0.455500 0.454237 -0.903226 0.467362 0.472447 -0.944946 0.456473 0.453962 -0.934658 0.462088 0.461461 -0.900468 0.469731 0.467153 -0.938372 0.465746 0.460142 -0.899478 0.471437 0.468216 -0.940596 0.448137 0.464665 0.458697 0.467592 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 O H H O H O H H 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 H H 8.9044 0.5315 0.5534 8.8960 0.5320 8.9240 0.5409 0.5336 0.5455 8.9003 0.5322 8.9272 0.5392 8.9414 0.5525 0.5432 8.9355 0.5455 0.5435 8.9414 0.5445 0.5458 8.9032 0.5326 0.5276 8.9449 0.5435 0.5460 8.9347 0.5379 0.5385 8.9005 0.5303 0.5328 8.9384 0.5343 0.5399 8.8995 0.5286 0.5318 8.9406 0.5519 0.5353 0.5413 0.5324 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 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1.6629 0.8163 0.8132 1.6841 0.7648 0.8079 1.6509 0.8062 0.8184 1.6847 0.8014 0.7663 1.6062 0.8200 0.8115 0.8128 0.7669 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1202 0.1221 0.6302 0.7642 0.6450 0.1567 0.7259 0.7647 0.6357 0.1340 0.1161 0.7194 0.1684 0.6930 0.7642 0.1153 0.1187 0.6891 0.7045 0.6791 0.1747 0.1349 0.6927 0.6958 0.1793 0.1239 0.1169 0.6948 0.6926 0.1750 0.1209 0.7642 0.6216 0.6815 0.6918 0.1828 0.1235 0.6364 0.6469 0.1590 0.1587 0.7621 0.6226 0.1446 0.6562 0.6410 0.1356 0.6357 0.7639 0.7043 0.1776 0.6786 0 8 0 12 0 42 0 44 1 9 1 11 2 11 3 4 3 7 3 26 3 41 5 6 5 7 5 8 9 10 9 14 9 20 11 12 13 14 13 15 13 29 15 22 16 17 16 18 16 24 17 37 18 31 19 20 19 21 19 36 21 22 22 23 22 24 25 26 25 27 25 33 27 37 28 29 28 30 28 38 30 34 31 32 31 33 31 35 34 35 34 36 34 43 37 38 37 39 40 41 40 42 40 43 -0.021229869 -1144.219966387812 0.42669 0.11369 0.54037 0.34596 -0.06326 0.28270 -0.10721 -0.02023 -0.12745 0.62303 1.58361 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 O H H O H O H H 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 H H 1 2 2 1 2 1 2 2 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 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:2.4696,2.9439,.4399;-1.5498,3.1698,.0164;-.0039,2.4093,-1.15;3.5459,-.8277,.0936;4.498,-.9179,-.0145;2.6699,1.0428,-1.6566;1.7293,.8215,-1.7305;3.2623,-.1832,-.5983;2.6842,1.7861,-1.0256;-2.467,2.9615,.3075;-2.9383,3.7996,.3309;-.0045,3.2924,-.7547;.8082,3.295,-.2148;-2.8227,.9074,-1.6536;-2.8202,1.6856,-1.0691;-3.1577,.187,-1.0812;-1.9214,-3.1344,-.2614;-1.3543,-2.8897,-1.0169;-1.3056,-3.0995,.4933;-2.5333,.7573,2.0369;-2.56,1.5858,1.5238;-2.9625,.1025,1.4548;-3.5334,-1.0517,.142;-4.4361,-1.3843,.1545;-2.9513,-1.8405,-.0082;2.0375,-3.1167,-.3092;2.6182,-2.3382,-.1917;1.4374,-2.8703,-1.0382;-.1804,.3087,-1.3468;-1.1275,.5234,-1.5278;-.1243,.2094,-.3672;.1692,-2.7272,1.5673;.3999,-3.1418,2.4044;.9128,-2.9261,.9427;-.0189,-.0062,1.3644;.0221,-.9774,1.4986;-.9049,.2779,1.6921;.0384,-2.2806,-2.0746;-.0191,-1.3167,-1.8727;.0341,-2.3497,-3.0343;2.468,.8517,2.1318;2.9636,.2482,1.5498;2.4943,2.2357,1.1295;1.5362,.5863,1.9843;3.1488,3.5805,.6823; 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 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1472.9576058983 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 3.127e-02 Time for diagonalization 0.017 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.032 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:2.4696,2.9439,.4399;-1.5498,3.1698,.0164;-.0039,2.4093,-1.15;3.5459,-.8277,.0936;4.498,-.9179,-.0145;2.6699,1.0428,-1.6566;1.7293,.8215,-1.7305;3.2623,-.1832,-.5983;2.6842,1.7861,-1.0256;-2.467,2.9615,.3075;-2.9383,3.7996,.3309;-.0045,3.2924,-.7547;.8082,3.295,-.2148;-2.8227,.9074,-1.6536;-2.8202,1.6856,-1.0691;-3.1577,.187,-1.0812;-1.9214,-3.1344,-.2614;-1.3543,-2.8897,-1.0169;-1.3056,-3.0995,.4933;-2.5333,.7573,2.0369;-2.56,1.5858,1.5238;-2.9625,.1025,1.4548;-3.5334,-1.0517,.142;-4.4361,-1.3843,.1545;-2.9513,-1.8405,-.0082;2.0375,-3.1167,-.3092;2.6182,-2.3382,-.1917;1.4374,-2.8703,-1.0382;-.1804,.3087,-1.3468;-1.1275,.5234,-1.5278;-.1243,.2094,-.3672;.1692,-2.7272,1.5673;.3999,-3.1418,2.4044;.9128,-2.9261,.9427;-.0189,-.0062,1.3644;.0221,-.9774,1.4986;-.9049,.2779,1.6921;.0384,-2.2806,-2.0746;-.0191,-1.3167,-1.8727;.0341,-2.3497,-3.0343;2.468,.8517,2.1318;2.9636,.2482,1.5498;2.4943,2.2357,1.1295;1.5362,.5863,1.9843;3.1488,3.5805,.6823; 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 3182 GEPOL Volume 1713.7546 GEPOL Surface-area 1301.1643 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.6s -1144.34928288 1472.95760590 -2617.30688878 -4515.70585502 1898.39896624 -0.09037679 -2281.40791542 1137.05863254 2.00641185 75.000060233142 75.000060233142 150.000120466284 -75.158193699098 -6.715004546557 -81.873198245655 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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48.8585 48.9213 48.9424 48.9602 48.9765 49.0293 49.1071 49.1377 49.1642 49.2363 49.3578 49.5716 50.0387 50.2722 50.5074 50.6844 51.0969 52.3145 52.4514 52.7155 53.1354 53.2016 53.3014 53.7531 54.0340 54.1203 54.2717 54.3033 54.5442 54.6411 54.9984 55.3229 55.4407 55.8394 56.5507 67.4808 67.9576 68.4279 68.9669 69.0243 69.2564 69.4566 69.5157 69.6129 70.0279 70.0874 70.5186 70.6453 71.5578 73.0519 73.6669 74.0893 74.2232 74.5237 74.6016 74.7233 74.7771 74.9145 74.9315 75.0805 75.2104 75.2610 75.7564 76.2954 76.4459 687.1471 688.5045 688.9135 689.8683 691.9055 692.5964 693.9938 694.1918 694.8547 695.0513 695.9364 696.0331 696.2763 696.4152 697.3873 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H 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 H H -0.904448 0.468498 0.446615 -0.896014 0.467949 -0.924052 0.459010 0.466449 0.454534 -0.900380 0.467748 -0.926945 0.460909 -0.941237 0.447588 0.456748 -0.935489 0.454460 0.456560 -0.941350 0.455498 0.454234 -0.903238 0.467300 0.472472 -0.944968 0.456467 0.453907 -0.934905 0.462054 0.461384 -0.900490 0.469732 0.467184 -0.938367 0.465751 0.460180 -0.899542 0.471426 0.468192 -0.940608 0.448132 0.464759 0.458721 0.467574 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 O H H O H O H H 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 H H 8.9044 0.5315 0.5534 8.8960 0.5321 8.9241 0.5410 0.5336 0.5455 8.9004 0.5323 8.9269 0.5391 8.9412 0.5524 0.5433 8.9355 0.5455 0.5434 8.9414 0.5445 0.5458 8.9032 0.5327 0.5275 8.9450 0.5435 0.5461 8.9349 0.5379 0.5386 8.9005 0.5303 0.5328 8.9384 0.5342 0.5398 8.8995 0.5286 0.5318 8.9406 0.5519 0.5352 0.5413 0.5324 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9044 0.4685 0.4466 -0.8960 0.4679 -0.9241 0.4590 0.4664 0.4545 -0.9004 0.4677 -0.9269 0.4609 -0.9412 0.4476 0.4567 -0.9355 0.4545 0.4566 -0.9414 0.4555 0.4542 -0.9032 0.4673 0.4725 -0.9450 0.4565 0.4539 -0.9349 0.4621 0.4614 -0.9005 0.4697 0.4672 -0.9384 0.4658 0.4602 -0.8995 0.4714 0.4682 -0.9406 0.4481 0.4648 0.4587 0.4676 1.6738 0.8042 0.8137 1.6889 0.7656 1.6248 0.8020 0.8084 0.8164 1.6778 0.7665 1.6152 0.8110 1.6043 0.8210 0.8156 1.6136 0.8156 0.8118 1.6058 0.8143 0.8160 1.6815 0.7662 0.8036 1.6004 0.8160 0.8154 1.6624 0.8164 0.8132 1.6841 0.7648 0.8079 1.6510 0.8061 0.8183 1.6847 0.8014 0.7663 1.6063 0.8200 0.8114 0.8128 0.7669 1.6738 0.8042 0.8137 1.6889 0.7656 1.6248 0.8020 0.8084 0.8164 1.6778 0.7665 1.6152 0.8110 1.6043 0.8210 0.8156 1.6136 0.8156 0.8118 1.6058 0.8143 0.8160 1.6815 0.7662 0.8036 1.6004 0.8160 0.8154 1.6624 0.8164 0.8132 1.6841 0.7648 0.8079 1.6510 0.8061 0.8183 1.6847 0.8014 0.7663 1.6063 0.8200 0.8114 0.8128 0.7669 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1205 0.1220 0.6299 0.7642 0.6448 0.1569 0.7263 0.7647 0.6355 0.1341 0.1162 0.7195 0.1686 0.6927 0.7642 0.1152 0.1187 0.6890 0.7045 0.6792 0.1749 0.1348 0.6928 0.6957 0.1793 0.1238 0.1170 0.6947 0.6925 0.1752 0.1210 0.7643 0.6215 0.6814 0.6918 0.1829 0.1236 0.6363 0.6468 0.1593 0.1589 0.7621 0.6225 0.1446 0.6561 0.6408 0.1358 0.6355 0.7640 0.7042 0.1778 0.6785 0 8 0 12 0 42 0 44 1 9 1 11 2 11 3 4 3 7 3 26 3 41 5 6 5 7 5 8 9 10 9 14 9 20 11 12 13 14 13 15 13 29 15 22 16 17 16 18 16 24 17 37 18 31 19 20 19 21 19 36 21 22 22 23 22 24 25 26 25 27 25 33 27 37 28 29 28 30 28 38 30 34 31 32 31 33 31 35 34 35 34 36 34 43 37 38 37 39 40 41 40 42 40 43 -0.021236231 -1144.220050190018 0.41610 0.11285 0.52895 0.35450 -0.06117 0.29333 -0.11389 -0.01942 -0.13331 0.61936 1.57428 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 O H H O H O H H 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 H H 1 2 2 1 2 1 2 2 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 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:2.4672,2.9412,.4417;-1.5474,3.1717,.0157;-.0046,2.417,-1.1506;3.5418,-.826,.0974;4.494,-.9158,-.0111;2.6689,1.0439,-1.6508;1.7282,.8228,-1.7228;3.2592,-.181,-.5948;2.6812,1.7859,-1.0179;-2.4645,2.962,.3071;-2.9359,3.7997,.3313;-.0057,3.2984,-.7533;.8067,3.2973,-.2125;-2.8199,.9076,-1.6547;-2.8155,1.6839,-1.0681;-3.1536,.1868,-1.0817;-1.922,-3.1372,-.2586;-1.3563,-2.8936,-1.0148;-1.3044,-3.1011,.4945;-2.5292,.7576,2.0358;-2.5528,1.5851,1.5207;-2.9559,.1033,1.4503;-3.5304,-1.0518,.1428;-4.4335,-1.3826,.1572;-2.9489,-1.8427,-.0024;2.0343,-3.1121,-.3125;2.6135,-2.3321,-.1935;1.4347,-2.863,-1.0413;-.1811,.3028,-1.351;-1.1289,.5175,-1.529;-.1233,.2047,-.3709;.17,-2.7256,1.5676;.4015,-3.1398,2.4044;.9103,-2.9284,.9402;-.0165,-.0054,1.3591;.0263,-.9768,1.4948;-.9029,.2764,1.6877;.034,-2.2857,-2.0779;-.0233,-1.3214,-1.8772;.0295,-2.3557,-3.0375;2.4665,.8532,2.1338;2.9614,.2492,1.5521;2.4968,2.2322,1.1303;1.5347,.5893,1.9829;3.1465,3.578,.6804; 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 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1473.4295035200 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 3.123e-02 Time for diagonalization 0.017 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.029 sec Total time needed 0.047 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" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:2.4672,2.9412,.4417;-1.5474,3.1717,.0157;-.0046,2.417,-1.1506;3.5418,-.826,.0974;4.494,-.9158,-.0111;2.6689,1.0439,-1.6508;1.7282,.8228,-1.7228;3.2592,-.181,-.5948;2.6812,1.7859,-1.0179;-2.4645,2.962,.3071;-2.9359,3.7997,.3313;-.0057,3.2984,-.7533;.8067,3.2973,-.2125;-2.8199,.9076,-1.6547;-2.8155,1.6839,-1.0681;-3.1536,.1868,-1.0817;-1.922,-3.1372,-.2586;-1.3563,-2.8936,-1.0148;-1.3044,-3.1011,.4945;-2.5292,.7576,2.0358;-2.5528,1.5851,1.5207;-2.9559,.1033,1.4503;-3.5304,-1.0518,.1428;-4.4335,-1.3826,.1572;-2.9489,-1.8427,-.0024;2.0343,-3.1121,-.3125;2.6135,-2.3321,-.1935;1.4347,-2.863,-1.0413;-.1811,.3028,-1.351;-1.1289,.5175,-1.529;-.1233,.2047,-.3709;.17,-2.7256,1.5676;.4015,-3.1398,2.4044;.9103,-2.9284,.9402;-.0165,-.0054,1.3591;.0263,-.9768,1.4948;-.9029,.2764,1.6877;.034,-2.2857,-2.0779;-.0233,-1.3214,-1.8772;.0295,-2.3557,-3.0375;2.4665,.8532,2.1338;2.9614,.2492,1.5521;2.4968,2.2322,1.1303;1.5347,.5893,1.9829;3.1465,3.578,.6804; 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 3184 GEPOL Volume 1713.0747 GEPOL Surface-area 1300.6089 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.6s -1144.34921216 1473.42950352 -2617.77871568 -4516.61327991 1898.83456423 -0.09065006 -2281.41150615 1137.06229399 2.00640855 75.000056144853 75.000056144853 150.000112289705 -75.159208659560 -6.715281164630 -81.874489824190 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9044 0.4686 0.4465 -0.8960 0.4679 -0.9242 0.4588 0.4665 0.4546 -0.9006 0.4677 -0.9262 0.4612 -0.9410 0.4476 0.4568 -0.9353 0.4544 0.4566 -0.9415 0.4554 0.4542 -0.9033 0.4673 0.4726 -0.9452 0.4564 0.4539 -0.9354 0.4620 0.4613 -0.9005 0.4697 0.4672 -0.9383 0.4658 0.4602 -0.8996 0.4714 0.4682 -0.9406 0.4482 0.4649 0.4588 0.4675 1.6741 0.8040 0.8134 1.6891 0.7656 1.6248 0.8022 0.8083 0.8164 1.6775 0.7665 1.6162 0.8107 1.6047 0.8210 0.8156 1.6138 0.8157 0.8118 1.6058 0.8143 0.8161 1.6815 0.7662 0.8035 1.6002 0.8160 0.8154 1.6614 0.8164 0.8133 1.6843 0.7648 0.8078 1.6512 0.8061 0.8183 1.6846 0.8014 0.7663 1.6066 0.8200 0.8113 0.8127 0.7670 1.6741 0.8040 0.8134 1.6891 0.7656 1.6248 0.8022 0.8083 0.8164 1.6775 0.7665 1.6162 0.8107 1.6047 0.8210 0.8156 1.6138 0.8157 0.8118 1.6058 0.8143 0.8161 1.6815 0.7662 0.8035 1.6002 0.8160 0.8154 1.6614 0.8164 0.8133 1.6843 0.7648 0.8078 1.6512 0.8061 0.8183 1.6846 0.8014 0.7663 1.6066 0.8200 0.8113 0.8127 0.7670 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1214 0.1220 0.6291 0.7643 0.6442 0.1573 0.7274 0.7648 0.6349 0.1344 0.1165 0.7195 0.1691 0.6920 0.7643 0.1152 0.1188 0.6888 0.7045 0.6794 0.1752 0.1346 0.6929 0.6956 0.1795 0.1237 0.1171 0.6947 0.6923 0.1754 0.1213 0.7642 0.6212 0.6811 0.6915 0.1830 0.1240 0.6361 0.6466 0.1597 0.1591 0.7620 0.6222 0.1448 0.6559 0.6406 0.1359 0.6352 0.7640 0.7040 0.1784 0.6783 0 8 0 12 0 42 0 44 1 9 1 11 2 11 3 4 3 7 3 26 3 41 5 6 5 7 5 8 9 10 9 14 9 20 11 12 13 14 13 15 13 29 15 22 16 17 16 18 16 24 17 37 18 31 19 20 19 21 19 36 21 22 22 23 22 24 25 26 25 27 25 33 27 37 28 29 28 30 28 38 30 34 31 32 31 33 31 35 34 35 34 36 34 43 37 38 37 39 40 41 40 42 40 43 -0.021255899 -1144.219883882238 0.42462 0.11338 0.53800 0.35072 -0.05776 0.29296 -0.11350 -0.01732 -0.13082 0.62640 1.59219 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 O H H O H O H H 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 H H 1 2 2 1 2 1 2 2 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 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:2.4672,2.9405,.441;-1.5467,3.1718,.0162;-.0044,2.418,-1.1508;3.5404,-.8256,.0985;4.4926,-.9153,-.0103;2.6683,1.0442,-1.6492;1.7275,.8227,-1.7213;3.2576,-.1801,-.5934;2.6805,1.7866,-1.0165;-2.4641,2.9621,.3069;-2.9354,3.8001,.3312;-.0059,3.2994,-.7531;.8069,3.299,-.213;-2.8189,.9067,-1.6544;-2.8142,1.6842,-1.0691;-3.1521,.1869,-1.08;-1.9227,-3.1383,-.2576;-1.3563,-2.8956,-1.0138;-1.3057,-3.1017,.4961;-2.5267,.7577,2.0352;-2.5518,1.5851,1.5198;-2.9533,.1027,1.4506;-3.5291,-1.0519,.1447;-4.4323,-1.3826,.1585;-2.9481,-1.8423,-.0047;2.0334,-3.111,-.3133;2.6121,-2.3305,-.1952;1.4327,-2.8631,-1.0417;-.18,.3011,-1.3523;-1.1274,.5182,-1.5303;-.1224,.2034,-.3721;.1696,-2.7261,1.5667;.4015,-3.1397,2.4038;.912,-2.9247,.9405;-.0149,-.0061,1.3576;.0252,-.9776,1.4927;-.901,.2778,1.6857;.0324,-2.2875,-2.0792;-.0252,-1.3232,-1.8779;.0279,-2.3571,-3.0388;2.4663,.854,2.1345;2.9619,.2503,1.5528;2.492,2.2326,1.1313;1.5349,.5879,1.9844;3.1462,3.5771,.6819; 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 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1473.5773979973 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 3.119e-02 Time for diagonalization 0.017 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.039 sec Total time needed 0.056 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" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:2.4672,2.9405,.441;-1.5467,3.1718,.0162;-.0044,2.418,-1.1508;3.5404,-.8256,.0985;4.4926,-.9153,-.0103;2.6683,1.0442,-1.6492;1.7275,.8227,-1.7213;3.2576,-.1801,-.5934;2.6805,1.7866,-1.0165;-2.4641,2.9621,.3069;-2.9354,3.8001,.3312;-.0059,3.2994,-.7531;.8069,3.299,-.213;-2.8189,.9067,-1.6544;-2.8142,1.6842,-1.0691;-3.1521,.1869,-1.08;-1.9227,-3.1383,-.2576;-1.3563,-2.8956,-1.0138;-1.3057,-3.1017,.4961;-2.5267,.7577,2.0352;-2.5518,1.5851,1.5198;-2.9533,.1027,1.4506;-3.5291,-1.0519,.1447;-4.4323,-1.3826,.1585;-2.9481,-1.8423,-.0047;2.0334,-3.111,-.3133;2.6121,-2.3305,-.1952;1.4327,-2.8631,-1.0417;-.18,.3011,-1.3523;-1.1274,.5182,-1.5303;-.1224,.2034,-.3721;.1696,-2.7261,1.5667;.4015,-3.1397,2.4038;.912,-2.9247,.9405;-.0149,-.0061,1.3576;.0252,-.9776,1.4927;-.901,.2778,1.6857;.0324,-2.2875,-2.0792;-.0252,-1.3232,-1.8779;.0279,-2.3571,-3.0388;2.4663,.854,2.1345;2.9619,.2503,1.5528;2.492,2.2326,1.1313;1.5349,.5879,1.9844;3.1462,3.5771,.6819; 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 3185 GEPOL Volume 1712.9378 GEPOL Surface-area 1300.3160 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -1144.34937795 1473.57739800 -2617.92677594 -4516.90813722 1898.98136128 -0.09058996 -2281.41038436 1137.06100642 2.00640983 75.000057756490 75.000057756490 150.000115512981 -75.158711240772 -6.715335114309 -81.874046355081 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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48.8614 48.9204 48.9435 48.9629 48.9786 49.0308 49.1089 49.1338 49.1708 49.2381 49.3600 49.5715 50.0256 50.2551 50.5019 50.6682 51.0966 52.2982 52.4604 52.7095 53.1289 53.1977 53.3013 53.7528 54.0353 54.1092 54.2751 54.2918 54.5516 54.6330 55.0092 55.2968 55.4317 55.8335 56.5478 67.4843 67.9958 68.4474 68.9937 69.0454 69.2848 69.4844 69.5297 69.6275 70.0436 70.1098 70.5616 70.6950 71.5943 73.0838 73.6889 74.1255 74.2250 74.5389 74.6247 74.7395 74.8168 74.9375 74.9386 75.0991 75.2202 75.2742 75.7882 76.3105 76.4482 687.1547 688.5216 688.9344 689.8870 691.9051 692.6437 694.0229 694.2343 694.8662 695.0732 695.9744 696.0658 696.2956 696.4499 697.4170 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H 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 H H -0.904388 0.468735 0.446420 -0.896159 0.467914 -0.924555 0.458749 0.466616 0.454709 -0.900675 0.467653 -0.925850 0.461214 -0.940949 0.447623 0.456756 -0.935316 0.454456 0.456583 -0.941621 0.455481 0.454250 -0.903333 0.467346 0.472546 -0.945386 0.456480 0.453853 -0.935553 0.462091 0.461325 -0.900513 0.469775 0.467280 -0.938405 0.465774 0.460211 -0.899675 0.471409 0.468160 -0.940627 0.448226 0.464971 0.458809 0.467592 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 O H H O H O H H 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 H H 8.9044 0.5313 0.5536 8.8962 0.5321 8.9246 0.5413 0.5334 0.5453 8.9007 0.5323 8.9259 0.5388 8.9409 0.5524 0.5432 8.9353 0.5455 0.5434 8.9416 0.5445 0.5457 8.9033 0.5327 0.5275 8.9454 0.5435 0.5461 8.9356 0.5379 0.5387 8.9005 0.5302 0.5327 8.9384 0.5342 0.5398 8.8997 0.5286 0.5318 8.9406 0.5518 0.5350 0.5412 0.5324 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9044 0.4687 0.4464 -0.8962 0.4679 -0.9246 0.4587 0.4666 0.4547 -0.9007 0.4677 -0.9259 0.4612 -0.9409 0.4476 0.4568 -0.9353 0.4545 0.4566 -0.9416 0.4555 0.4543 -0.9033 0.4673 0.4725 -0.9454 0.4565 0.4539 -0.9356 0.4621 0.4613 -0.9005 0.4698 0.4673 -0.9384 0.4658 0.4602 -0.8997 0.4714 0.4682 -0.9406 0.4482 0.4650 0.4588 0.4676 1.6744 0.8039 0.8134 1.6890 0.7656 1.6245 0.8023 0.8082 0.8164 1.6774 0.7666 1.6167 0.8106 1.6048 0.8210 0.8156 1.6139 0.8157 0.8118 1.6057 0.8143 0.8160 1.6814 0.7661 0.8035 1.6000 0.8159 0.8155 1.6612 0.8163 0.8132 1.6842 0.7648 0.8078 1.6511 0.8061 0.8183 1.6845 0.8014 0.7663 1.6067 0.8200 0.8113 0.8126 0.7669 1.6744 0.8039 0.8134 1.6890 0.7656 1.6245 0.8023 0.8082 0.8164 1.6774 0.7666 1.6167 0.8106 1.6048 0.8210 0.8156 1.6139 0.8157 0.8118 1.6057 0.8143 0.8160 1.6814 0.7661 0.8035 1.6000 0.8159 0.8155 1.6612 0.8163 0.8132 1.6842 0.7648 0.8078 1.6511 0.8061 0.8183 1.6845 0.8014 0.7663 1.6067 0.8200 0.8113 0.8126 0.7669 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1219 0.1220 0.6288 0.7642 0.6440 0.1574 0.7278 0.7648 0.6345 0.1346 0.1166 0.7193 0.1694 0.6914 0.7643 0.1152 0.1189 0.6888 0.7045 0.6794 0.1753 0.1346 0.6930 0.6955 0.1796 0.1236 0.1172 0.6945 0.6920 0.1756 0.1214 0.7642 0.6211 0.6809 0.6913 0.1832 0.1242 0.6359 0.6465 0.1599 0.1592 0.7620 0.6220 0.1449 0.6558 0.6404 0.1360 0.6349 0.7640 0.7039 0.1787 0.6782 0 8 0 12 0 42 0 44 1 9 1 11 2 11 3 4 3 7 3 26 3 41 5 6 5 7 5 8 9 10 9 14 9 20 11 12 13 14 13 15 13 29 15 22 16 17 16 18 16 24 17 37 18 31 19 20 19 21 19 36 21 22 22 23 22 24 25 26 25 27 25 33 27 37 28 29 28 30 28 38 30 34 31 32 31 33 31 35 34 35 34 36 34 43 37 38 37 39 40 41 40 42 40 43 -0.021261812 -1144.219999059853 0.42020 0.11199 0.53219 0.36009 -0.05443 0.30566 -0.11253 -0.01671 -0.12924 0.62718 1.59417 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 O H H O H O H H 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 H H 1 2 2 1 2 1 2 2 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 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:2.4634,2.9406,.4437;-1.5464,3.1733,.0156;-.0045,2.4203,-1.154;3.5372,-.8249,.1004;4.4895,-.9146,-.0076;2.6668,1.0462,-1.645;1.7262,.8241,-1.722;3.2543,-.178,-.5907;2.6772,1.7892,-1.012;-2.4632,2.9626,.308;-2.9361,3.7999,.3314;-.0061,3.3008,-.7529;.8057,3.2993,-.2116;-2.8148,.906,-1.6533;-2.8138,1.684,-1.0681;-3.1502,.1856,-1.0812;-1.9243,-3.1404,-.2545;-1.3599,-2.898,-1.013;-1.3055,-3.1042,.4978;-2.5208,.7568,2.0323;-2.5508,1.5861,1.5201;-2.9533,.1031,1.451;-3.5262,-1.0513,.1457;-4.4298,-1.3813,.1604;-2.9462,-1.8424,-.0021;2.0313,-3.1091,-.315;2.61,-2.329,-.1957;1.4303,-2.8633,-1.0439;-.1763,.2982,-1.3557;-1.1224,.5213,-1.5345;-.1193,.2013,-.3757;.1696,-2.7254,1.5657;.4029,-3.139,2.4027;.911,-2.924,.9382;-.0117,-.0072,1.3531;.0288,-.9779,1.4914;-.8972,.278,1.6821;.0283,-2.2909,-2.0806;-.0272,-1.3262,-1.88;.0243,-2.3617,-3.0403;2.4655,.8545,2.1372;2.962,.2502,1.5561;2.491,2.2327,1.1345;1.534,.5888,1.9859;3.1474,3.5756,.6788; 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 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1473.9637167872 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 3.115e-02 Time for diagonalization 0.017 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.031 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" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:2.4634,2.9406,.4437;-1.5464,3.1733,.0156;-.0045,2.4203,-1.154;3.5372,-.8249,.1004;4.4895,-.9146,-.0076;2.6668,1.0462,-1.645;1.7262,.8241,-1.722;3.2543,-.178,-.5907;2.6772,1.7892,-1.012;-2.4632,2.9626,.308;-2.9361,3.7999,.3314;-.0061,3.3008,-.7529;.8057,3.2993,-.2116;-2.8148,.906,-1.6533;-2.8138,1.684,-1.0681;-3.1502,.1856,-1.0812;-1.9243,-3.1404,-.2545;-1.3599,-2.898,-1.013;-1.3055,-3.1042,.4978;-2.5208,.7568,2.0323;-2.5508,1.5861,1.5201;-2.9533,.1031,1.451;-3.5262,-1.0513,.1457;-4.4298,-1.3813,.1604;-2.9462,-1.8424,-.0021;2.0313,-3.1091,-.315;2.61,-2.329,-.1957;1.4303,-2.8633,-1.0439;-.1763,.2982,-1.3557;-1.1224,.5213,-1.5345;-.1193,.2013,-.3757;.1696,-2.7254,1.5657;.4029,-3.139,2.4027;.911,-2.924,.9382;-.0117,-.0072,1.3531;.0288,-.9779,1.4914;-.8972,.278,1.6821;.0283,-2.2909,-2.0806;-.0272,-1.3262,-1.88;.0243,-2.3617,-3.0403;2.4655,.8545,2.1372;2.962,.2502,1.5561;2.491,2.2327,1.1345;1.534,.5888,1.9859;3.1474,3.5756,.6788; 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 3187 GEPOL Volume 1712.4619 GEPOL Surface-area 1299.8744 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.6s -1144.34954118 1473.96371679 -2618.31325796 -4517.72215438 1899.40889641 -0.09034097 -2281.40163859 1137.05209742 2.00641786 75.000055684025 75.000055684025 150.000111368051 -75.157677624290 -6.715469390282 -81.873147014572 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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1.6612 0.8161 0.8132 1.6843 0.7648 0.8076 1.6509 0.8062 0.8182 1.6844 0.8015 0.7664 1.6068 0.8199 0.8112 0.8126 0.7668 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.1227 0.1222 0.6283 0.7640 0.6438 0.1575 0.7285 0.7648 0.6338 0.1349 0.1167 0.7186 0.1701 0.6906 0.7643 0.1152 0.1191 0.6883 0.7045 0.6795 0.1752 0.1345 0.6929 0.6952 0.1799 0.1235 0.1174 0.6943 0.6918 0.1760 0.1216 0.7642 0.6209 0.6805 0.6910 0.1835 0.1245 0.6358 0.6462 0.1603 0.1594 0.7620 0.6215 0.1452 0.6555 0.6399 0.1363 0.6346 0.7640 0.7037 0.1791 0.6779 0 8 0 12 0 42 0 44 1 9 1 11 2 11 3 4 3 7 3 26 3 41 5 6 5 7 5 8 9 10 9 14 9 20 11 12 13 14 13 15 13 29 15 22 16 17 16 18 16 24 17 37 18 31 19 20 19 21 19 36 21 22 22 23 22 24 25 26 25 27 25 33 27 37 28 29 28 30 28 38 30 34 31 32 31 33 31 35 34 35 34 36 34 43 37 38 37 39 40 41 40 42 40 43 -0.021269109 -1144.220054601822 0.41148 0.10896 0.52044 0.36634 -0.05053 0.31581 -0.12046 -0.01547 -0.13593 0.62375 1.58546 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 O H H O H O H H 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 H H 1 2 2 1 2 1 2 2 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 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:2.4615,2.9393,.4454;-1.5456,3.1739,.0167;-.0049,2.4249,-1.1565;3.5335,-.823,.1028;4.4857,-.9134,-.0048;2.6646,1.048,-1.6411;1.7238,.8267,-1.7187;3.2514,-.1751,-.588;2.6755,1.79,-1.0068;-2.4629,2.9632,.308;-2.9356,3.8006,.3322;-.0071,3.3035,-.752;.8056,3.3008,-.2118;-2.8117,.9064,-1.6536;-2.8091,1.6842,-1.0685;-3.1467,.1861,-1.0811;-1.9255,-3.143,-.2518;-1.3627,-2.9026,-1.0119;-1.305,-3.1051,.4992;-2.516,.7575,2.0313;-2.5471,1.5862,1.5183;-2.9474,.1022,1.4506;-3.5232,-1.0509,.1471;-4.4277,-1.3783,.1626;-2.9456,-1.8438,-.0016;2.0291,-3.1066,-.3171;2.6072,-2.3259,-.1983;1.4277,-2.8625,-1.0464;-.1746,.2945,-1.3602;-1.1213,.5169,-1.5366;-.1152,.1985,-.38;.1698,-2.7256,1.5651;.4051,-3.1379,2.4021;.9108,-2.923,.9365;-.0094,-.0075,1.3488;.0306,-.9782,1.4887;-.8947,.2787,1.6778;.0239,-2.2949,-2.0818;-.0299,-1.3296,-1.883;.0197,-2.3677,-3.0413;2.4642,.8558,2.1397;2.9622,.2523,1.559;2.4869,2.2337,1.1387;1.5334,.5878,1.9873;3.1474,3.5728,.6778; 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 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1474.3079904827 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 3.113e-02 Time for diagonalization 0.017 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.032 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:2.4615,2.9393,.4454;-1.5456,3.1739,.0167;-.0049,2.4249,-1.1565;3.5335,-.823,.1028;4.4857,-.9134,-.0048;2.6646,1.048,-1.6411;1.7238,.8267,-1.7187;3.2514,-.1751,-.588;2.6755,1.79,-1.0068;-2.4629,2.9632,.308;-2.9356,3.8006,.3322;-.0071,3.3035,-.752;.8056,3.3008,-.2118;-2.8117,.9064,-1.6536;-2.8091,1.6842,-1.0685;-3.1467,.1861,-1.0811;-1.9255,-3.143,-.2518;-1.3627,-2.9026,-1.0119;-1.305,-3.1051,.4992;-2.516,.7575,2.0313;-2.5471,1.5862,1.5183;-2.9474,.1022,1.4506;-3.5232,-1.0509,.1471;-4.4277,-1.3783,.1626;-2.9456,-1.8438,-.0016;2.0291,-3.1066,-.3171;2.6072,-2.3259,-.1983;1.4277,-2.8625,-1.0464;-.1746,.2945,-1.3602;-1.1213,.5169,-1.5366;-.1152,.1985,-.38;.1698,-2.7256,1.5651;.4051,-3.1379,2.4021;.9108,-2.923,.9365;-.0094,-.0075,1.3488;.0306,-.9782,1.4887;-.8947,.2787,1.6778;.0239,-2.2949,-2.0818;-.0299,-1.3296,-1.883;.0197,-2.3677,-3.0413;2.4642,.8558,2.1397;2.9622,.2523,1.559;2.4869,2.2337,1.1387;1.5334,.5878,1.9873;3.1474,3.5728,.6778; 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 3186 GEPOL Volume 1712.1462 GEPOL Surface-area 1299.5028 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.6s -1144.34961703 1474.30799048 -2618.65760751 -4518.41186380 1899.75425629 -0.09031845 -2281.40635788 1137.05674085 2.00641382 75.000057290294 75.000057290294 150.000114580589 -75.158176745164 -6.715645741362 -81.873822486527 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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48.8638 48.9204 48.9441 48.9637 48.9800 49.0298 49.1108 49.1288 49.1713 49.2384 49.3554 49.5698 50.0234 50.2523 50.4957 50.6622 51.0921 52.2832 52.4768 52.7126 53.1243 53.1969 53.3060 53.7495 54.0289 54.0945 54.2653 54.2790 54.5364 54.6101 55.0015 55.2756 55.4125 55.8188 56.5437 67.4733 68.0182 68.4473 68.9901 69.0401 69.2889 69.4888 69.5348 69.6413 70.0488 70.0816 70.5587 70.7009 71.6180 73.1282 73.7163 74.1399 74.2311 74.5454 74.6538 74.7582 74.8280 74.9370 74.9583 75.1186 75.2292 75.2821 75.8358 76.3486 76.4801 687.1477 688.5285 688.9465 689.8969 691.8995 692.6582 694.0391 694.2484 694.8649 695.0767 696.0070 696.0857 696.2992 696.4723 697.4463 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H 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 H H -0.904337 0.468923 0.446353 -0.896442 0.467818 -0.925501 0.458701 0.466681 0.454867 -0.900862 0.467617 -0.925256 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1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9043 0.4689 0.4464 -0.8964 0.4678 -0.9255 0.4587 0.4667 0.4549 -0.9009 0.4676 -0.9253 0.4616 -0.9408 0.4477 0.4568 -0.9354 0.4545 0.4567 -0.9418 0.4556 0.4544 -0.9034 0.4673 0.4726 -0.9456 0.4566 0.4539 -0.9358 0.4623 0.4613 -0.9007 0.4698 0.4674 -0.9387 0.4658 0.4604 -0.8998 0.4714 0.4681 -0.9407 0.4482 0.4652 0.4589 0.4678 1.6751 0.8037 0.8130 1.6888 0.7657 1.6236 0.8027 0.8082 0.8165 1.6773 0.7666 1.6174 0.8102 1.6050 0.8209 0.8156 1.6139 0.8156 0.8118 1.6057 0.8142 0.8159 1.6814 0.7662 0.8036 1.5997 0.8159 0.8156 1.6608 0.8161 0.8132 1.6843 0.7648 0.8076 1.6509 0.8062 0.8182 1.6843 0.8015 0.7664 1.6069 0.8200 0.8111 0.8125 0.7667 1.6751 0.8037 0.8130 1.6888 0.7657 1.6236 0.8027 0.8082 0.8165 1.6773 0.7666 1.6174 0.8102 1.6050 0.8209 0.8156 1.6139 0.8156 0.8118 1.6057 0.8142 0.8159 1.6814 0.7662 0.8036 1.5997 0.8159 0.8156 1.6608 0.8161 0.8132 1.6843 0.7648 0.8076 1.6509 0.8062 0.8182 1.6843 0.8015 0.7664 1.6069 0.8200 0.8110 0.8125 0.7667 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1233 0.1222 0.6279 0.7640 0.6435 0.1576 0.7291 0.7648 0.6334 0.1350 0.1168 0.7183 0.1704 0.6901 0.7643 0.1152 0.1192 0.6881 0.7044 0.6795 0.1753 0.1344 0.6930 0.6950 0.1800 0.1234 0.1176 0.6942 0.6915 0.1763 0.1218 0.7643 0.6208 0.6803 0.6909 0.1837 0.1247 0.6357 0.6462 0.1606 0.1595 0.7619 0.6213 0.1453 0.6555 0.6396 0.1364 0.6344 0.7640 0.7037 0.1793 0.6777 0 8 0 12 0 42 0 44 1 9 1 11 2 11 3 4 3 7 3 26 3 41 5 6 5 7 5 8 9 10 9 14 9 20 11 12 13 14 13 15 13 29 15 22 16 17 16 18 16 24 17 37 18 31 19 20 19 21 19 36 21 22 22 23 22 24 25 26 25 27 25 33 27 37 28 29 28 30 28 38 30 34 31 32 31 33 31 35 34 35 34 36 34 43 37 38 37 39 40 41 40 42 40 43 -0.021279722 -1144.220054635231 0.41806 0.10793 0.52599 0.36622 -0.04731 0.31891 -0.12379 -0.01439 -0.13818 0.63045 1.60247 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 O H H O H O H H 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 H H 1 2 2 1 2 1 2 2 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 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:2.4615,2.9393,.4454;-1.5456,3.1739,.0167;-.0049,2.4249,-1.1565;3.5335,-.823,.1028;4.4857,-.9134,-.0048;2.6646,1.048,-1.6411;1.7238,.8267,-1.7187;3.2514,-.1751,-.588;2.6755,1.79,-1.0068;-2.4629,2.9632,.308;-2.9356,3.8006,.3322;-.0071,3.3035,-.752;.8056,3.3008,-.2118;-2.8117,.9064,-1.6536;-2.8091,1.6842,-1.0685;-3.1467,.1861,-1.0811;-1.9255,-3.143,-.2518;-1.3627,-2.9026,-1.0119;-1.305,-3.1051,.4992;-2.516,.7575,2.0313;-2.5471,1.5862,1.5183;-2.9474,.1022,1.4506;-3.5232,-1.0509,.1471;-4.4277,-1.3783,.1626;-2.9456,-1.8438,-.0016;2.0291,-3.1066,-.3171;2.6072,-2.3259,-.1983;1.4277,-2.8625,-1.0464;-.1746,.2945,-1.3602;-1.1213,.5169,-1.5366;-.1152,.1985,-.38;.1698,-2.7256,1.5651;.4051,-3.1379,2.4021;.9108,-2.923,.9365;-.0094,-.0075,1.3488;.0306,-.9782,1.4887;-.8947,.2787,1.6778;.0239,-2.2949,-2.0818;-.0299,-1.3296,-1.883;.0197,-2.3677,-3.0413;2.4642,.8558,2.1397;2.9622,.2523,1.559;2.4869,2.2337,1.1387;1.5334,.5878,1.9873;3.1474,3.5728,.6778; 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 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1474.3079904827 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 3.113e-02 Time for diagonalization 0.017 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.032 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:2.4615,2.9393,.4454;-1.5456,3.1739,.0167;-.0049,2.4249,-1.1565;3.5335,-.823,.1028;4.4857,-.9134,-.0048;2.6646,1.048,-1.6411;1.7238,.8267,-1.7187;3.2514,-.1751,-.588;2.6755,1.79,-1.0068;-2.4629,2.9632,.308;-2.9356,3.8006,.3322;-.0071,3.3035,-.752;.8056,3.3008,-.2118;-2.8117,.9064,-1.6536;-2.8091,1.6842,-1.0685;-3.1467,.1861,-1.0811;-1.9255,-3.143,-.2518;-1.3627,-2.9026,-1.0119;-1.305,-3.1051,.4992;-2.516,.7575,2.0313;-2.5471,1.5862,1.5183;-2.9474,.1022,1.4506;-3.5232,-1.0509,.1471;-4.4277,-1.3783,.1626;-2.9456,-1.8438,-.0016;2.0291,-3.1066,-.3171;2.6072,-2.3259,-.1983;1.4277,-2.8625,-1.0464;-.1746,.2945,-1.3602;-1.1213,.5169,-1.5366;-.1152,.1985,-.38;.1698,-2.7256,1.5651;.4051,-3.1379,2.4021;.9108,-2.923,.9365;-.0094,-.0075,1.3488;.0306,-.9782,1.4887;-.8947,.2787,1.6778;.0239,-2.2949,-2.0818;-.0299,-1.3296,-1.883;.0197,-2.3677,-3.0413;2.4642,.8558,2.1397;2.9622,.2523,1.559;2.4869,2.2337,1.1387;1.5334,.5878,1.9873;3.1474,3.5728,.6778; 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 3186 GEPOL Volume 1712.1462 GEPOL Surface-area 1299.5028 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.6s -1144.34960289 1474.30799048 -2618.65759338 -4518.41117131 1899.75357794 -0.09031972 -2281.40533450 1137.05573161 2.00641470 75.000057270166 75.000057270166 150.000114540331 -75.158185832791 -6.715651122868 -81.873836955659 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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