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:1.8259,3.8549,1.1818;-1.6396,3.2877,-.0154;-.0028,2.6078,-1.0505;2.7109,-2.1297,-1.3352;3.3639,-2.4223,-1.9791;3.2052,.4586,-.8957;2.9537,.6995,.0213;2.9216,-1.1783,-1.1515;2.537,.8817,-1.4436;-2.535,3.0296,.3194;-3.0264,3.8483,.4351;-.1213,3.519,-.7286;.5609,3.6388,-.0332;-2.965,1.0356,-1.6445;-2.9744,1.7824,-1.019;-3.1892,.2583,-1.0945;-1.5549,-2.9599,-.5465;-.9749,-2.5821,-1.2454;-.9921,-2.9576,.2513;-2.4317,.7513,1.949;-2.5107,1.5914,1.4591;-2.8553,.0909,1.3692;-3.3668,-1.1097,.0545;-4.2248,-1.5442,.0717;-2.7048,-1.8138,-.1785;2.5303,-3.692,.875;2.6711,-3.1313,.078;2.3066,-4.5598,.5182;-.2424,.7489,-1.483;-1.2164,.8429,-1.6011;-.137,.4561,-.5521;.1681,-2.6877,1.6046;-.0368,-2.9673,2.5028;1.0524,-3.0814,1.3866;.0293,-.0044,1.1678;.0827,-.9711,1.3368;-.836,.2961,1.5402;.1278,-1.844,-2.4053;-.0118,-.904,-2.1746;1.0248,-2.0289,-2.0689;2.3106,1.2069,1.5843;2.7517,.876,2.3741;2.5722,4.1315,.64;1.4313,.7465,1.5369;2.024,2.92,1.4027; 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 1448.9494066956 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 2.991e-02 Time for diagonalization 0.016 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:1.8259,3.8549,1.1818;-1.6396,3.2877,-.0154;-.0028,2.6078,-1.0505;2.7109,-2.1297,-1.3352;3.3639,-2.4223,-1.9791;3.2052,.4586,-.8957;2.9537,.6995,.0213;2.9216,-1.1783,-1.1515;2.537,.8817,-1.4436;-2.535,3.0296,.3194;-3.0264,3.8483,.4351;-.1213,3.519,-.7286;.5609,3.6388,-.0332;-2.965,1.0356,-1.6445;-2.9744,1.7824,-1.019;-3.1892,.2583,-1.0945;-1.5549,-2.9599,-.5465;-.9749,-2.5821,-1.2454;-.9921,-2.9576,.2513;-2.4317,.7513,1.949;-2.5107,1.5914,1.4591;-2.8553,.0909,1.3692;-3.3668,-1.1097,.0545;-4.2248,-1.5442,.0717;-2.7048,-1.8138,-.1785;2.5303,-3.692,.875;2.6711,-3.1313,.078;2.3066,-4.5598,.5182;-.2424,.7489,-1.483;-1.2164,.8429,-1.6011;-.137,.4561,-.5521;.1681,-2.6877,1.6046;-.0368,-2.9673,2.5028;1.0524,-3.0814,1.3866;.0293,-.0044,1.1678;.0827,-.9711,1.3368;-.836,.2961,1.5402;.1278,-1.844,-2.4053;-.0118,-.904,-2.1746;1.0248,-2.0289,-2.0689;2.3106,1.2069,1.5843;2.7517,.876,2.3741;2.5722,4.1315,.64;1.4313,.7465,1.5369;2.024,2.92,1.4027; 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 3214 GEPOL Volume 1716.3870 GEPOL Surface-area 1326.2272 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34299952 1448.94940670 -2593.29240622 -4468.05329522 1874.76088901 -0.10472059 -2281.43447596 1137.09147644 2.00637726 74.999918976985 74.999918976985 149.999837953971 -75.166178567218 -6.715156315761 -81.881334882979 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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3.6563 4.2340 4.4444 4.8046 4.9625 5.2842 5.6319 5.9260 6.2654 6.5286 7.1410 7.3286 7.6198 8.1234 8.3938 8.5668 8.9034 9.0447 9.2633 9.3794 9.5349 9.6020 9.6916 9.8931 10.0688 10.2133 10.2883 10.3273 21.7234 21.9482 22.4309 22.6937 22.8667 23.0410 23.0502 23.3512 23.6205 23.9345 24.1394 24.2484 24.2662 24.6228 24.9737 25.0765 25.3232 25.4772 25.5901 25.7690 25.8514 25.9824 26.2814 26.4517 26.5207 26.7579 27.1370 27.3737 27.4714 27.6554 27.9561 27.9820 28.2239 28.3209 28.7221 29.0273 29.1900 29.3412 29.9457 30.0485 30.4741 30.6853 30.7528 31.0585 31.2056 31.3467 31.6349 31.8847 31.9657 32.0925 32.3262 32.4748 32.7474 32.9701 33.1448 33.2657 33.4723 33.5635 33.7972 34.0144 34.1965 34.2307 35.0288 35.2471 35.6022 35.9455 36.6136 36.9822 37.6861 38.9389 39.6360 40.0084 40.4866 40.6594 40.9620 46.7839 47.1714 47.6396 47.8854 48.0357 48.0928 48.1472 48.2370 48.3040 48.3624 48.3725 48.4325 48.4470 48.4693 48.5051 48.5249 48.5354 48.6210 48.6435 48.6628 48.7002 48.7105 48.7207 48.7459 48.8145 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0.453026 -0.943804 0.448745 0.454774 -0.954209 0.449309 0.456132 -0.940136 0.456497 0.454941 -0.906216 0.465688 0.469795 -0.910967 0.469190 0.461320 -0.934758 0.452656 0.457725 -0.899357 0.470735 0.473765 -0.942332 0.472490 0.464420 -0.949056 0.448048 0.449938 -0.900898 0.471516 0.457695 0.484642 0.464774 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 8.9135 0.5341 0.5538 8.8971 0.5303 8.9110 0.5340 0.5249 0.5420 8.9053 0.5339 8.9463 0.5470 8.9438 0.5513 0.5452 8.9542 0.5507 0.5439 8.9401 0.5435 0.5451 8.9062 0.5343 0.5302 8.9110 0.5308 0.5387 8.9348 0.5473 0.5423 8.8994 0.5293 0.5262 8.9423 0.5275 0.5356 8.9491 0.5520 0.5501 8.9009 0.5285 0.5423 0.5154 0.5352 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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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 43 40 44 -0.020391421 -1144.218846497109 1.28125 0.71308 1.99433 -1.28227 -0.28925 -1.57152 1.59927 0.53483 2.13410 3.31684 8.43074 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:1.8256,3.8532,1.1833;-1.6423,3.2887,-.016;-.0034,2.6087,-1.0501;2.7104,-2.1299,-1.3371;3.3652,-2.4222,-1.9792;3.2066,.4578,-.897;2.9558,.7001,.0199;2.9222,-1.1794,-1.1525;2.5398,.8839,-1.4452;-2.5359,3.0286,.3216;-3.0298,3.8458,.4358;-.1219,3.519,-.7262;.5608,3.6371,-.0311;-2.9649,1.0368,-1.6474;-2.9736,1.7811,-1.019;-3.1882,.2576,-1.0996;-1.5565,-2.9593,-.5478;-.9766,-2.5806,-1.2464;-.9936,-2.9576,.2498;-2.4317,.7512,1.9505;-2.5099,1.5917,1.4612;-2.8554,.092,1.3695;-3.3675,-1.1073,.0513;-4.2259,-1.5408,.0718;-2.706,-1.8147,-.1732;2.5285,-3.6855,.8739;2.6704,-3.1359,.0706;2.3119,-4.5582,.5292;-.2419,.7477,-1.4828;-1.216,.8394,-1.6012;-.136,.4547,-.552;.1657,-2.6884,1.6052;-.0396,-2.9688,2.5027;1.0505,-3.0789,1.3879;.0295,-.0045,1.169;.0833,-.9711,1.3379;-.8357,.2952,1.5418;.1274,-1.846,-2.4064;-.011,-.9059,-2.175;1.0247,-2.0316,-2.0714;2.3126,1.2062,1.5826;2.7521,.8762,2.3727;2.5702,4.1376,.644;1.4323,.7485,1.537;2.0301,2.9193,1.4012; 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 1448.8863031916 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 2.991e-02 Time for diagonalization 0.016 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 0.030 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:1.8256,3.8532,1.1833;-1.6423,3.2887,-.016;-.0034,2.6087,-1.0501;2.7104,-2.1299,-1.3371;3.3652,-2.4222,-1.9792;3.2066,.4578,-.897;2.9558,.7001,.0199;2.9222,-1.1794,-1.1525;2.5398,.8839,-1.4452;-2.5359,3.0286,.3216;-3.0298,3.8458,.4358;-.1219,3.519,-.7262;.5608,3.6371,-.0311;-2.9649,1.0368,-1.6474;-2.9736,1.7811,-1.019;-3.1882,.2576,-1.0996;-1.5565,-2.9593,-.5478;-.9766,-2.5806,-1.2464;-.9936,-2.9576,.2498;-2.4317,.7512,1.9505;-2.5099,1.5917,1.4612;-2.8554,.092,1.3695;-3.3675,-1.1073,.0513;-4.2259,-1.5408,.0718;-2.706,-1.8147,-.1732;2.5285,-3.6855,.8739;2.6704,-3.1359,.0706;2.3119,-4.5582,.5292;-.2419,.7477,-1.4828;-1.216,.8394,-1.6012;-.136,.4547,-.552;.1657,-2.6884,1.6052;-.0396,-2.9688,2.5027;1.0505,-3.0789,1.3879;.0295,-.0045,1.169;.0833,-.9711,1.3379;-.8357,.2952,1.5418;.1274,-1.846,-2.4064;-.011,-.9059,-2.175;1.0247,-2.0316,-2.0714;2.3126,1.2062,1.5826;2.7521,.8762,2.3727;2.5702,4.1376,.644;1.4323,.7485,1.537;2.0301,2.9193,1.4012; 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 3210 GEPOL Volume 1716.3643 GEPOL Surface-area 1326.1426 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34293071 1448.88630319 -2593.22923390 -4467.95093989 1874.72170599 -0.10469009 -2281.44707452 1137.10414381 2.00636598 74.999918801173 74.999918801173 149.999837602346 -75.167872062391 -6.715235782158 -81.883107844549 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 -0.9136 0.4660 0.4461 -0.8971 0.4698 -0.9110 0.4660 0.4751 0.4580 -0.9053 0.4662 -0.9463 0.4531 -0.9438 0.4486 0.4548 -0.9542 0.4493 0.4561 -0.9401 0.4565 0.4548 -0.9061 0.4657 0.4698 -0.9112 0.4693 0.4613 -0.9347 0.4525 0.4577 -0.8995 0.4707 0.4739 -0.9423 0.4724 0.4643 -0.9490 0.4480 0.4500 -0.9008 0.4716 0.4577 0.4846 0.4649 1.6294 0.8095 0.8225 1.6959 0.7634 1.6379 0.8079 0.7995 0.7797 1.6708 0.7679 1.5923 0.8240 1.5991 0.8205 0.8178 1.5899 0.8279 0.8140 1.6089 0.8144 0.8151 1.6745 0.7676 0.8076 1.6392 0.8024 0.7714 1.6473 0.8245 0.8153 1.6900 0.7633 0.8011 1.6483 0.8011 0.8139 1.5895 0.8249 0.8204 1.6963 0.7632 0.7745 0.7854 0.8073 1.6294 0.8095 0.8225 1.6959 0.7634 1.6379 0.8079 0.7995 0.7797 1.6708 0.7679 1.5923 0.8240 1.5991 0.8205 0.8178 1.5899 0.8279 0.8140 1.6089 0.8144 0.8151 1.6745 0.7676 0.8076 1.6392 0.8024 0.7714 1.6473 0.8245 0.8153 1.6900 0.7633 0.8011 1.6483 0.8011 0.8139 1.5895 0.8249 0.8204 1.6963 0.7632 0.7745 0.7854 0.8073 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.1567 0.7758 0.6677 0.6291 0.1774 0.7003 0.1202 0.7622 0.6241 0.1438 0.1243 0.6643 0.1723 0.7671 0.1432 0.7653 0.1181 0.1217 0.6679 0.7006 0.6826 0.1700 0.1330 0.6661 0.6872 0.1867 0.1626 0.1247 0.6910 0.6935 0.1807 0.1182 0.7657 0.6176 0.6587 0.7724 0.1786 0.6525 0.6647 0.1407 0.1405 0.7610 0.6206 0.1444 0.6500 0.6307 0.1659 0.6826 0.6963 0.7601 0.6138 0.1384 0 12 0 42 0 44 1 9 1 11 2 11 2 28 3 4 3 7 3 26 3 39 5 6 5 7 5 8 6 40 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 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 43 40 44 -0.020382900 -1144.218840883884 1.29377 0.71477 2.00854 -1.28782 -0.28810 -1.57591 1.61140 0.53452 2.14592 3.33507 8.47708 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:1.8255,3.8537,1.1853;-1.6439,3.2859,-.0099;-.0038,2.6088,-1.0459;2.7107,-2.1315,-1.34;3.3665,-2.4246,-1.9808;3.2099,.4573,-.8996;2.9583,.699,.0174;2.9237,-1.1813,-1.1571;2.5438,.8854,-1.4478;-2.5394,3.0258,.3221;-3.0334,3.8428,.4368;-.1238,3.5189,-.7225;.5597,3.6381,-.028;-2.9638,1.0349,-1.6514;-2.9725,1.7809,-1.0252;-3.1899,.2582,-1.1011;-1.5597,-2.9587,-.5481;-.9778,-2.5837,-1.2471;-.9977,-2.9566,.25;-2.431,.7522,1.9539;-2.5109,1.592,1.4635;-2.8549,.0928,1.3734;-3.3684,-1.1045,.052;-4.2264,-1.5389,.0712;-2.7072,-1.8083,-.1836;2.5278,-3.6788,.8752;2.6687,-3.1299,.0722;2.3172,-4.5527,.5341;-.2398,.7437,-1.4827;-1.2132,.8392,-1.6022;-.1355,.4516,-.5516;.1624,-2.6895,1.6068;-.0437,-2.9707,2.5035;1.0473,-3.078,1.3895;.0304,-.0046,1.1711;.0825,-.9711,1.3408;-.8342,.2963,1.5439;.1265,-1.8506,-2.4079;-.0118,-.9104,-2.1766;1.0242,-2.0357,-2.0737;2.3163,1.2071,1.5793;2.7561,.8783,2.3691;2.5702,4.141,.6486;1.4372,.7479,1.5358;2.03,2.9194,1.4015; 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 1448.5694031476 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 2.992e-02 Time for diagonalization 0.015 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 0.030 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:1.8255,3.8537,1.1853;-1.6439,3.2859,-.0099;-.0038,2.6088,-1.0459;2.7107,-2.1315,-1.34;3.3665,-2.4246,-1.9808;3.2099,.4573,-.8996;2.9583,.699,.0174;2.9237,-1.1813,-1.1571;2.5438,.8854,-1.4478;-2.5394,3.0258,.3221;-3.0334,3.8428,.4368;-.1238,3.5189,-.7225;.5597,3.6381,-.028;-2.9638,1.0349,-1.6514;-2.9725,1.7809,-1.0252;-3.1899,.2582,-1.1011;-1.5597,-2.9587,-.5481;-.9778,-2.5837,-1.2471;-.9977,-2.9566,.25;-2.431,.7522,1.9539;-2.5109,1.592,1.4635;-2.8549,.0928,1.3734;-3.3684,-1.1045,.052;-4.2264,-1.5389,.0712;-2.7072,-1.8083,-.1836;2.5278,-3.6788,.8752;2.6687,-3.1299,.0722;2.3172,-4.5527,.5341;-.2398,.7437,-1.4827;-1.2132,.8392,-1.6022;-.1355,.4516,-.5516;.1624,-2.6895,1.6068;-.0437,-2.9707,2.5035;1.0473,-3.078,1.3895;.0304,-.0046,1.1711;.0825,-.9711,1.3408;-.8342,.2963,1.5439;.1265,-1.8506,-2.4079;-.0118,-.9104,-2.1766;1.0242,-2.0357,-2.0737;2.3163,1.2071,1.5793;2.7561,.8783,2.3691;2.5702,4.141,.6486;1.4372,.7479,1.5358;2.03,2.9194,1.4015; 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 3215 GEPOL Volume 1716.5965 GEPOL Surface-area 1326.4626 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34283773 1448.56940315 -2592.91224088 -4467.32131062 1874.40906975 -0.10460505 -2281.45423605 1137.11139832 2.00635948 74.999916105867 74.999916105867 149.999832211733 -75.168819120931 -6.715155261045 -81.883974381977 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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48.8199 48.8352 48.9007 48.9250 48.9918 49.0758 49.1144 49.1234 49.1845 49.2631 49.3726 49.4143 49.5324 49.9273 50.2531 50.6165 50.9352 51.1158 52.0829 52.3516 52.6336 52.9912 53.2041 53.3391 53.4676 53.7397 53.9982 54.2582 54.4505 54.6286 54.9109 55.3534 55.6129 56.1300 56.6953 67.8794 68.3695 68.5054 69.0233 69.3762 69.3862 69.5408 69.6701 69.9265 70.0177 70.3250 70.6945 71.2312 71.6997 73.2492 74.1612 74.2092 74.5979 74.6136 74.8143 74.9612 75.1623 75.3454 75.4065 75.6662 75.7632 75.9319 76.1193 76.6209 76.7623 687.1220 688.1117 689.7337 690.4994 691.2574 692.6419 692.9820 694.8504 695.4281 695.4941 695.8899 696.0121 696.7146 696.8412 697.5432 -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 -0.913702 0.465998 0.445856 -0.896888 0.469793 -0.911060 0.466034 0.475059 0.457892 -0.905118 0.466211 -0.945972 0.453129 -0.943703 0.448472 0.454738 -0.954097 0.449355 0.456021 -0.940092 0.456467 0.454643 -0.906117 0.465659 0.469772 -0.911498 0.469334 0.461275 -0.934632 0.452469 0.457546 -0.899468 0.470700 0.474016 -0.942198 0.472296 0.464217 -0.948866 0.447966 0.450108 -0.900480 0.471631 0.457747 0.484539 0.464949 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 8.9137 0.5340 0.5541 8.8969 0.5302 8.9111 0.5340 0.5249 0.5421 8.9051 0.5338 8.9460 0.5469 8.9437 0.5515 0.5453 8.9541 0.5506 0.5440 8.9401 0.5435 0.5454 8.9061 0.5343 0.5302 8.9115 0.5307 0.5387 8.9346 0.5475 0.5425 8.8995 0.5293 0.5260 8.9422 0.5277 0.5358 8.9489 0.5520 0.5499 8.9005 0.5284 0.5423 0.5155 0.5351 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 -0.9137 0.4660 0.4459 -0.8969 0.4698 -0.9111 0.4660 0.4751 0.4579 -0.9051 0.4662 -0.9460 0.4531 -0.9437 0.4485 0.4547 -0.9541 0.4494 0.4560 -0.9401 0.4565 0.4546 -0.9061 0.4657 0.4698 -0.9115 0.4693 0.4613 -0.9346 0.4525 0.4575 -0.8995 0.4707 0.4740 -0.9422 0.4723 0.4642 -0.9489 0.4480 0.4501 -0.9005 0.4716 0.4577 0.4845 0.4649 1.6293 0.8095 0.8226 1.6961 0.7633 1.6377 0.8078 0.7996 0.7798 1.6711 0.7679 1.5925 0.8239 1.5991 0.8205 0.8178 1.5900 0.8278 0.8141 1.6088 0.8145 0.8151 1.6744 0.7677 0.8076 1.6386 0.8025 0.7714 1.6470 0.8246 0.8154 1.6898 0.7634 0.8011 1.6483 0.8012 0.8140 1.5897 0.8250 0.8203 1.6968 0.7631 0.7745 0.7856 0.8073 1.6293 0.8095 0.8226 1.6961 0.7633 1.6377 0.8078 0.7996 0.7798 1.6711 0.7679 1.5925 0.8239 1.5991 0.8205 0.8178 1.5900 0.8278 0.8141 1.6088 0.8145 0.8151 1.6744 0.7677 0.8076 1.6386 0.8025 0.7714 1.6470 0.8246 0.8154 1.6898 0.7634 0.8011 1.6483 0.8012 0.8140 1.5897 0.8250 0.8203 1.6968 0.7631 0.7745 0.7856 0.8073 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.1567 0.7758 0.6676 0.6294 0.1771 0.7010 0.1196 0.7622 0.6245 0.1439 0.1241 0.6644 0.1720 0.7672 0.1431 0.7653 0.1179 0.1220 0.6679 0.7010 0.6826 0.1697 0.1331 0.6660 0.6875 0.1867 0.1626 0.1245 0.6909 0.6939 0.1805 0.1179 0.7657 0.6177 0.6587 0.7724 0.1783 0.6529 0.6650 0.1406 0.1405 0.7611 0.6208 0.1443 0.6502 0.6311 0.1654 0.6827 0.6964 0.7601 0.6145 0.1385 0 12 0 42 0 44 1 9 1 11 2 11 2 28 3 4 3 7 3 26 3 39 5 6 5 7 5 8 6 40 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 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 43 40 44 -0.020369104 -1144.218862045367 1.29975 0.71663 2.01638 -1.27764 -0.28655 -1.56419 1.60943 0.53364 2.14307 3.33245 8.47042 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:1.8251,3.8541,1.1882;-1.6468,3.2847,-.008;-.004,2.6092,-1.0425;2.7111,-2.1333,-1.3436;3.3681,-2.4261,-1.9833;3.2131,.4566,-.9027;2.9615,.6983,.0143;2.9242,-1.1831,-1.1608;2.5473,.8855,-1.4506;-2.5417,3.0234,.3242;-3.0373,3.8394,.4386;-.1249,3.5188,-.7184;.5586,3.6378,-.0239;-2.9625,1.0352,-1.6556;-2.9723,1.78,-1.028;-3.1891,.2578,-1.1063;-1.5625,-2.9579,-.5495;-.9804,-2.5833,-1.2485;-1.0004,-2.9569,.2484;-2.4311,.7522,1.9565;-2.5108,1.5924,1.4665;-2.8548,.0936,1.375;-3.3695,-1.1011,.0488;-4.2281,-1.5343,.07;-2.7092,-1.8074,-.1814;2.5283,-3.6721,.8778;2.6673,-3.1245,.0737;2.322,-4.5485,.5405;-.2379,.7409,-1.4827;-1.2111,.8365,-1.6029;-.1341,.4493,-.5513;.1586,-2.6904,1.6077;-.0479,-2.972,2.5042;1.0444,-3.0766,1.3906;.0311,-.0046,1.173;.082,-.971,1.3429;-.8331,.297,1.5457;.1258,-1.8541,-2.4096;-.0115,-.9139,-2.1781;1.0234,-2.0398,-2.0755;2.3201,1.2074,1.576;2.7602,.8789,2.3658;2.5692,4.1449,.6526;1.441,.7486,1.5342;2.0307,2.9195,1.4021; 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 1448.2270652210 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 2.996e-02 Time for diagonalization 0.016 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:1.8251,3.8541,1.1882;-1.6468,3.2847,-.008;-.004,2.6092,-1.0425;2.7111,-2.1333,-1.3436;3.3681,-2.4261,-1.9833;3.2131,.4566,-.9027;2.9615,.6983,.0143;2.9242,-1.1831,-1.1608;2.5473,.8855,-1.4506;-2.5417,3.0234,.3242;-3.0373,3.8394,.4386;-.1249,3.5188,-.7184;.5586,3.6378,-.0239;-2.9625,1.0352,-1.6556;-2.9723,1.78,-1.028;-3.1891,.2578,-1.1063;-1.5625,-2.9579,-.5495;-.9804,-2.5833,-1.2485;-1.0004,-2.9569,.2484;-2.4311,.7522,1.9565;-2.5108,1.5924,1.4665;-2.8548,.0936,1.375;-3.3695,-1.1011,.0488;-4.2281,-1.5343,.07;-2.7092,-1.8074,-.1814;2.5283,-3.6721,.8778;2.6673,-3.1245,.0737;2.322,-4.5485,.5405;-.2379,.7409,-1.4827;-1.2111,.8365,-1.6029;-.1341,.4493,-.5513;.1586,-2.6904,1.6077;-.0479,-2.972,2.5042;1.0444,-3.0766,1.3906;.0311,-.0046,1.173;.082,-.971,1.3429;-.8331,.297,1.5457;.1258,-1.8541,-2.4096;-.0115,-.9139,-2.1781;1.0234,-2.0398,-2.0755;2.3201,1.2074,1.576;2.7602,.8789,2.3658;2.5692,4.1449,.6526;1.441,.7486,1.5342;2.0307,2.9195,1.4021; 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 3216 GEPOL Volume 1716.9662 GEPOL Surface-area 1326.8712 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34273448 1448.22706522 -2592.56979970 -4466.64036129 1874.07056159 -0.10463497 -2281.45111119 1137.10837670 2.00636207 74.999912406240 74.999912406240 149.999824812480 -75.168576601084 -6.715001816393 -81.883578417478 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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48.8184 48.8347 48.9016 48.9243 48.9863 49.0766 49.1133 49.1244 49.1845 49.2625 49.3729 49.4142 49.5342 49.9260 50.2518 50.6166 50.9299 51.1142 52.0867 52.3532 52.6325 52.9946 53.2029 53.3450 53.4710 53.7376 53.9970 54.2575 54.4445 54.6288 54.9069 55.3544 55.6121 56.1319 56.6975 67.8769 68.3662 68.5043 69.0174 69.3766 69.3897 69.5373 69.6634 69.9159 70.0025 70.3164 70.6823 71.2165 71.6892 73.2369 74.1664 74.2148 74.5962 74.6100 74.8145 74.9582 75.1564 75.3349 75.3978 75.6659 75.7474 75.9053 76.0989 76.6081 76.7558 687.1174 688.1088 689.7340 690.4972 691.2534 692.6336 692.9799 694.8483 695.4244 695.4893 695.8817 696.0044 696.7046 696.8320 697.5285 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 -0.913703 0.466038 0.445781 -0.896784 0.469819 -0.911139 0.466028 0.475029 0.457849 -0.905042 0.466228 -0.945857 0.453152 -0.943711 0.448386 0.454719 -0.954072 0.449355 0.456002 -0.940109 0.456446 0.454537 -0.906048 0.465641 0.469784 -0.911536 0.469331 0.461250 -0.934652 0.452425 0.457491 -0.899451 0.470687 0.474008 -0.942188 0.472206 0.464139 -0.948782 0.447964 0.450129 -0.900270 0.471691 0.457744 0.484493 0.464990 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 8.9137 0.5340 0.5542 8.8968 0.5302 8.9111 0.5340 0.5250 0.5422 8.9050 0.5338 8.9459 0.5468 8.9437 0.5516 0.5453 8.9541 0.5506 0.5440 8.9401 0.5436 0.5455 8.9060 0.5344 0.5302 8.9115 0.5307 0.5388 8.9347 0.5476 0.5425 8.8995 0.5293 0.5260 8.9422 0.5278 0.5359 8.9488 0.5520 0.5499 8.9003 0.5283 0.5423 0.5155 0.5350 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 -0.9137 0.4660 0.4458 -0.8968 0.4698 -0.9111 0.4660 0.4750 0.4578 -0.9050 0.4662 -0.9459 0.4532 -0.9437 0.4484 0.4547 -0.9541 0.4494 0.4560 -0.9401 0.4564 0.4545 -0.9060 0.4656 0.4698 -0.9115 0.4693 0.4612 -0.9347 0.4524 0.4575 -0.8995 0.4707 0.4740 -0.9422 0.4722 0.4641 -0.9488 0.4480 0.4501 -0.9003 0.4717 0.4577 0.4845 0.4650 1.6293 0.8095 0.8226 1.6963 0.7633 1.6376 0.8078 0.7996 0.7798 1.6712 0.7679 1.5926 0.8239 1.5990 0.8206 0.8178 1.5900 0.8278 0.8141 1.6087 0.8145 0.8152 1.6745 0.7677 0.8076 1.6385 0.8025 0.7715 1.6468 0.8246 0.8155 1.6898 0.7634 0.8011 1.6482 0.8013 0.8141 1.5898 0.8249 0.8203 1.6972 0.7630 0.7745 0.7856 0.8072 1.6293 0.8095 0.8226 1.6963 0.7633 1.6376 0.8078 0.7996 0.7798 1.6712 0.7679 1.5926 0.8239 1.5990 0.8206 0.8178 1.5900 0.8278 0.8141 1.6087 0.8145 0.8152 1.6745 0.7677 0.8076 1.6385 0.8025 0.7715 1.6468 0.8246 0.8155 1.6898 0.7634 0.8011 1.6482 0.8013 0.8141 1.5898 0.8249 0.8203 1.6972 0.7630 0.7745 0.7856 0.8072 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1568 0.7758 0.6675 0.6296 0.1769 0.7015 0.1192 0.7622 0.6248 0.1439 0.1240 0.6645 0.1717 0.7673 0.1431 0.7653 0.1177 0.1223 0.6678 0.7013 0.6825 0.1695 0.1333 0.6660 0.6876 0.1866 0.1626 0.1243 0.6907 0.6942 0.1803 0.1178 0.7657 0.6178 0.6586 0.7724 0.1782 0.6531 0.6652 0.1405 0.1404 0.7611 0.6209 0.1443 0.6504 0.6314 0.1651 0.6828 0.6965 0.7601 0.6149 0.1385 0 12 0 42 0 44 1 9 1 11 2 11 2 28 3 4 3 7 3 26 3 39 5 6 5 7 5 8 6 40 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 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 43 40 44 -0.020355882 -1144.218854487646 1.30096 0.71842 2.01938 -1.27701 -0.28547 -1.56248 1.61764 0.53348 2.15112 3.33865 8.48616 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:1.8243,3.8546,1.1913;-1.6497,3.2829,-.0065;-.004,2.6094,-1.0392;2.7117,-2.1344,-1.3462;3.3683,-2.4277,-1.9862;3.2161,.4559,-.9062;2.965,.6987,.0106;2.9252,-1.1844,-1.1635;2.5504,.8844,-1.4541;-2.5445,3.0211,.3254;-3.04,3.8371,.4412;-.126,3.5183,-.7139;.5578,3.6375,-.0197;-2.9617,1.0346,-1.6588;-2.9712,1.7802,-1.0323;-3.1883,.2582,-1.108;-1.5651,-2.9575,-.5511;-.9816,-2.5845,-1.2498;-1.0041,-2.956,.2476;-2.4311,.7526,1.9587;-2.5116,1.5924,1.468;-2.8548,.0936,1.3779;-3.3705,-1.0988,.0484;-4.2293,-1.5315,.0677;-2.7105,-1.8052,-.1827;2.5291,-3.6657,.8813;2.6693,-3.1223,.0739;2.3235,-4.5449,.5484;-.2365,.7388,-1.4827;-1.2097,.833,-1.6033;-.1325,.4473,-.5514;.1547,-2.6905,1.6079;-.0517,-2.972,2.5047;1.042,-3.0746,1.3915;.0316,-.0043,1.1742;.0825,-.9708,1.3439;-.8326,.2968,1.5472;.1252,-1.8567,-2.4108;-.0116,-.9165,-2.1789;1.0234,-2.0423,-2.0782;2.3235,1.2073,1.5729;2.7638,.8782,2.363;2.5674,4.1478,.6551;1.4435,.7504,1.5322;2.0325,2.9203,1.4041; 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 1447.9458396384 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 3.002e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.020 sec Total time needed 0.036 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:1.8243,3.8546,1.1913;-1.6497,3.2829,-.0065;-.004,2.6094,-1.0392;2.7117,-2.1344,-1.3462;3.3683,-2.4277,-1.9862;3.2161,.4559,-.9062;2.965,.6987,.0106;2.9252,-1.1844,-1.1635;2.5504,.8844,-1.4541;-2.5445,3.0211,.3254;-3.04,3.8371,.4412;-.126,3.5183,-.7139;.5578,3.6375,-.0197;-2.9617,1.0346,-1.6588;-2.9712,1.7802,-1.0323;-3.1883,.2582,-1.108;-1.5651,-2.9575,-.5511;-.9816,-2.5845,-1.2498;-1.0041,-2.956,.2476;-2.4311,.7526,1.9587;-2.5116,1.5924,1.468;-2.8548,.0936,1.3779;-3.3705,-1.0988,.0484;-4.2293,-1.5315,.0677;-2.7105,-1.8052,-.1827;2.5291,-3.6657,.8813;2.6693,-3.1223,.0739;2.3235,-4.5449,.5484;-.2365,.7388,-1.4827;-1.2097,.833,-1.6033;-.1325,.4473,-.5514;.1547,-2.6905,1.6079;-.0517,-2.972,2.5047;1.042,-3.0746,1.3915;.0316,-.0043,1.1742;.0825,-.9708,1.3439;-.8326,.2968,1.5472;.1252,-1.8567,-2.4108;-.0116,-.9165,-2.1789;1.0234,-2.0423,-2.0782;2.3235,1.2073,1.5729;2.7638,.8782,2.363;2.5674,4.1478,.6551;1.4435,.7504,1.5322;2.0325,2.9203,1.4041; 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 3215 GEPOL Volume 1717.3345 GEPOL Surface-area 1327.2874 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.6s -1144.34264043 1447.94583964 -2592.28848007 -4466.09003683 1873.80155676 -0.10466179 -2281.44506763 1137.10242719 2.00636725 74.999910576680 74.999910576680 149.999821153359 -75.167941920927 -6.714845076522 -81.882786997449 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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48.8186 48.8337 48.9020 48.9233 48.9845 49.0770 49.1126 49.1252 49.1843 49.2618 49.3724 49.4144 49.5362 49.9239 50.2492 50.6135 50.9270 51.1109 52.0864 52.3526 52.6301 52.9975 53.2004 53.3483 53.4707 53.7362 53.9974 54.2579 54.4401 54.6269 54.9005 55.3513 55.6099 56.1300 56.6976 67.8749 68.3545 68.4965 69.0077 69.3661 69.3928 69.5329 69.6503 69.8960 69.9861 70.3069 70.6724 71.2084 71.6802 73.2312 74.1451 74.2050 74.5848 74.6099 74.8026 74.9562 75.1455 75.3284 75.3973 75.6638 75.7349 75.8867 76.0874 76.5882 76.7446 687.1122 688.1040 689.7308 690.4904 691.2500 692.6251 692.9702 694.8463 695.4186 695.4840 695.8743 695.9999 696.6985 696.8254 697.5191 -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 -0.913658 0.466074 0.445644 -0.896693 0.469825 -0.911135 0.466019 0.474965 0.457815 -0.904962 0.466263 -0.945722 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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 -0.9137 0.4661 0.4456 -0.8967 0.4698 -0.9111 0.4660 0.4750 0.4578 -0.9050 0.4663 -0.9457 0.4532 -0.9437 0.4482 0.4547 -0.9541 0.4494 0.4560 -0.9401 0.4564 0.4544 -0.9060 0.4656 0.4698 -0.9115 0.4693 0.4613 -0.9346 0.4524 0.4574 -0.8994 0.4707 0.4740 -0.9421 0.4721 0.4640 -0.9487 0.4479 0.4502 -0.9001 0.4718 0.4578 0.4844 0.4650 1.6294 0.8094 0.8227 1.6963 0.7633 1.6375 0.8078 0.7997 0.7798 1.6714 0.7678 1.5926 0.8239 1.5990 0.8207 0.8178 1.5900 0.8278 0.8142 1.6086 0.8146 0.8153 1.6747 0.7677 0.8076 1.6386 0.8026 0.7714 1.6466 0.8247 0.8156 1.6899 0.7634 0.8011 1.6482 0.8014 0.8142 1.5899 0.8249 0.8202 1.6974 0.7630 0.7745 0.7858 0.8072 1.6294 0.8094 0.8227 1.6963 0.7633 1.6375 0.8078 0.7997 0.7798 1.6714 0.7678 1.5926 0.8239 1.5990 0.8207 0.8178 1.5900 0.8278 0.8142 1.6086 0.8146 0.8153 1.6747 0.7677 0.8076 1.6386 0.8026 0.7714 1.6466 0.8247 0.8156 1.6899 0.7634 0.8011 1.6482 0.8014 0.8142 1.5899 0.8249 0.8202 1.6974 0.7630 0.7745 0.7858 0.8072 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1569 0.7757 0.6676 0.6297 0.1767 0.7019 0.1188 0.7622 0.6251 0.1439 0.1239 0.6646 0.1716 0.7673 0.1430 0.7652 0.1174 0.1226 0.6677 0.7017 0.6824 0.1693 0.1335 0.6660 0.6877 0.1865 0.1625 0.1243 0.6905 0.6945 0.1801 0.1176 0.7657 0.6179 0.6587 0.7724 0.1782 0.6534 0.6654 0.1404 0.1403 0.7611 0.6210 0.1444 0.6504 0.6317 0.1648 0.6829 0.6966 0.7600 0.6153 0.1384 0 12 0 42 0 44 1 9 1 11 2 11 2 28 3 4 3 7 3 26 3 39 5 6 5 7 5 8 6 40 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 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 43 40 44 -0.020344570 -1144.218826810123 1.30612 0.72059 2.02671 -1.27779 -0.28395 -1.56174 1.61644 0.53240 2.14884 3.34127 8.49284 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:1.8225,3.8557,1.1958;-1.6526,3.2804,-.0019;-.0041,2.6086,-1.0332;2.7123,-2.136,-1.3492;3.3686,-2.4324,-1.9881;3.2201,.4546,-.9118;2.9683,.6969,.0048;2.9269,-1.1859,-1.1687;2.5556,.8839,-1.4601;-2.548,3.0179,.3278;-3.0441,3.8337,.4427;-.1277,3.5171,-.7079;.5562,3.6379,-.0142;-2.9591,1.0346,-1.6629;-2.9709,1.7785,-1.0346;-3.1866,.2568,-1.1143;-1.5686,-2.9568,-.553;-.9855,-2.5841,-1.2521;-1.0071,-2.9562,.2453;-2.4314,.7522,1.9611;-2.5117,1.5929,1.4718;-2.8551,.0943,1.3791;-3.3721,-1.0954,.0457;-4.2313,-1.5274,.0671;-2.7131,-1.8037,-.1821;2.5297,-3.6574,.8873;2.6706,-3.116,.078;2.3273,-4.5384,.5552;-.2336,.735,-1.4826;-1.2061,.8334,-1.6047;-.132,.444,-.5509;.1498,-2.69,1.6079;-.0571,-2.9718,2.5046;1.0391,-3.0714,1.3933;.0327,-.0038,1.1758;.0807,-.9704,1.346;-.831,.2993,1.5482;.1247,-1.8603,-2.4129;-.0115,-.9202,-2.1808;1.0223,-2.0467,-2.0794;2.3278,1.2072,1.5681;2.7703,.8793,2.3579;2.5656,4.1512,.6606;1.4486,.7489,1.5291;2.0325,2.9211,1.4061; 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 1447.6501396761 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 3.006e-02 Time for diagonalization 0.015 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 0.030 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:1.8225,3.8557,1.1958;-1.6526,3.2804,-.0019;-.0041,2.6086,-1.0332;2.7123,-2.136,-1.3492;3.3686,-2.4324,-1.9881;3.2201,.4546,-.9118;2.9683,.6969,.0048;2.9269,-1.1859,-1.1687;2.5556,.8839,-1.4601;-2.548,3.0179,.3278;-3.0441,3.8337,.4427;-.1277,3.5171,-.7079;.5562,3.6379,-.0142;-2.9591,1.0346,-1.6629;-2.9709,1.7785,-1.0346;-3.1866,.2568,-1.1143;-1.5686,-2.9568,-.553;-.9855,-2.5841,-1.2521;-1.0071,-2.9562,.2453;-2.4314,.7522,1.9611;-2.5117,1.5929,1.4718;-2.8551,.0943,1.3791;-3.3721,-1.0954,.0457;-4.2313,-1.5274,.0671;-2.7131,-1.8037,-.1821;2.5297,-3.6574,.8873;2.6706,-3.116,.078;2.3273,-4.5384,.5552;-.2336,.735,-1.4826;-1.2061,.8334,-1.6047;-.132,.444,-.5509;.1498,-2.69,1.6079;-.0571,-2.9718,2.5046;1.0391,-3.0714,1.3933;.0327,-.0038,1.1758;.0807,-.9704,1.346;-.831,.2993,1.5482;.1247,-1.8603,-2.4129;-.0115,-.9202,-2.1808;1.0223,-2.0467,-2.0794;2.3278,1.2072,1.5681;2.7703,.8793,2.3579;2.5656,4.1512,.6606;1.4486,.7489,1.5291;2.0325,2.9211,1.4061; 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 3213 GEPOL Volume 1717.7359 GEPOL Surface-area 1327.7348 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34258554 1447.65013968 -2591.99272521 -4465.51296822 1873.52024301 -0.10467730 -2281.44016331 1137.09757777 2.00637149 74.999907312974 74.999907312974 149.999814625949 -75.167206817433 -6.714674814087 -81.881881631520 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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48.8181 48.8354 48.9022 48.9239 48.9788 49.0765 49.1111 49.1242 49.1836 49.2611 49.3707 49.4127 49.5358 49.9224 50.2507 50.6130 50.9200 51.1057 52.0837 52.3501 52.6293 52.9979 53.1930 53.3514 53.4714 53.7310 53.9949 54.2573 54.4317 54.6226 54.8924 55.3528 55.6082 56.1316 56.6956 67.8679 68.3316 68.4884 68.9924 69.3568 69.3960 69.5281 69.6389 69.8793 69.9679 70.2959 70.6609 71.1970 71.6723 73.2139 74.1257 74.2141 74.5639 74.6094 74.7902 74.9625 75.1373 75.3121 75.3951 75.6545 75.7270 75.8675 76.0673 76.5730 76.7308 687.1030 688.0986 689.7257 690.4816 691.2464 692.6195 692.9630 694.8409 695.4085 695.4774 695.8644 695.9961 696.6867 696.8161 697.5111 -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 -0.913558 0.466117 0.445481 -0.896676 0.469820 -0.911050 0.466001 0.474929 0.457791 -0.904853 0.466305 -0.945563 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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 -0.9136 0.4661 0.4455 -0.8967 0.4698 -0.9110 0.4660 0.4749 0.4578 -0.9049 0.4663 -0.9456 0.4532 -0.9436 0.4481 0.4547 -0.9540 0.4494 0.4559 -0.9402 0.4564 0.4542 -0.9059 0.4656 0.4697 -0.9115 0.4692 0.4614 -0.9346 0.4523 0.4573 -0.8994 0.4707 0.4740 -0.9421 0.4720 0.4639 -0.9486 0.4479 0.4501 -0.9000 0.4718 0.4578 0.4843 0.4650 1.6296 0.8093 0.8227 1.6963 0.7633 1.6376 0.8078 0.7997 0.7798 1.6717 0.7678 1.5927 0.8239 1.5989 0.8207 0.8179 1.5900 0.8278 0.8141 1.6084 0.8146 0.8154 1.6749 0.7677 0.8076 1.6387 0.8026 0.7714 1.6463 0.8248 0.8157 1.6900 0.7634 0.8011 1.6482 0.8015 0.8143 1.5900 0.8249 0.8202 1.6975 0.7629 0.7744 0.7859 0.8072 1.6296 0.8093 0.8227 1.6963 0.7633 1.6376 0.8078 0.7997 0.7798 1.6717 0.7678 1.5927 0.8239 1.5989 0.8207 0.8179 1.5900 0.8278 0.8141 1.6084 0.8146 0.8154 1.6749 0.7677 0.8076 1.6387 0.8026 0.7714 1.6463 0.8248 0.8157 1.6900 0.7634 0.8011 1.6482 0.8015 0.8143 1.5900 0.8249 0.8202 1.6975 0.7629 0.7744 0.7859 0.8072 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1570 0.7757 0.6676 0.6299 0.1765 0.7024 0.1184 0.7622 0.6252 0.1438 0.1238 0.6648 0.1715 0.7674 0.1428 0.7652 0.1172 0.1229 0.6676 0.7020 0.6823 0.1691 0.1336 0.6661 0.6878 0.1864 0.1625 0.1242 0.6903 0.6948 0.1798 0.1175 0.7657 0.6180 0.6588 0.7723 0.1782 0.6537 0.6655 0.1404 0.1404 0.7611 0.6209 0.1446 0.6504 0.6320 0.1645 0.6830 0.6967 0.7600 0.6157 0.1384 0 12 0 42 0 44 1 9 1 11 2 11 2 28 3 4 3 7 3 26 3 39 5 6 5 7 5 8 6 40 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 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 43 40 44 -0.020332090 -1144.218849488864 1.31110 0.72266 2.03376 -1.27532 -0.28198 -1.55729 1.61987 0.53208 2.15195 3.34548 8.50354 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:1.8222,3.8556,1.1977;-1.6532,3.2811,-.0021;-.0048,2.6093,-1.0335;2.7119,-2.1372,-1.3493;3.3694,-2.4328,-1.9873;3.2203,.4534,-.9138;2.9694,.6965,.0029;2.9256,-1.187,-1.168;2.5558,.8831,-1.4621;-2.548,3.0175,.3281;-3.0448,3.8328,.4437;-.1276,3.5173,-.7064;.5558,3.6359,-.0117;-2.9587,1.0343,-1.663;-2.9696,1.779,-1.0357;-3.1875,.2576,-1.1135;-1.5691,-2.9568,-.5529;-.9855,-2.5848,-1.252;-1.0076,-2.9563,.2455;-2.4314,.7522,1.9611;-2.5121,1.5927,1.4713;-2.8546,.0938,1.3794;-3.3723,-1.0953,.0456;-4.2316,-1.527,.0667;-2.7136,-1.8034,-.1834;2.5298,-3.6558,.8888;2.6683,-3.1146,.0795;2.3292,-4.5366,.5566;-.2335,.7358,-1.4827;-1.2064,.83,-1.6039;-.1298,.4454,-.551;.1497,-2.689,1.6073;-.0571,-2.9709,2.5039;1.0386,-3.071,1.3929;.0328,-.0032,1.1754;.0818,-.9699,1.3454;-.8311,.2988,1.5482;.1243,-1.86,-2.4127;-.0106,-.9197,-2.1805;1.0222,-2.0473,-2.0805;2.3287,1.2064,1.5667;2.7705,.8783,2.3563;2.5648,4.1519,.6624;1.4485,.75,1.5281;2.0327,2.9208,1.406; 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 1447.7072253973 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 3.004e-02 Time for diagonalization 0.015 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 0.030 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:1.8222,3.8556,1.1977;-1.6532,3.2811,-.0021;-.0048,2.6093,-1.0335;2.7119,-2.1372,-1.3493;3.3694,-2.4328,-1.9873;3.2203,.4534,-.9138;2.9694,.6965,.0029;2.9256,-1.187,-1.168;2.5558,.8831,-1.4621;-2.548,3.0175,.3281;-3.0448,3.8328,.4437;-.1276,3.5173,-.7064;.5558,3.6359,-.0117;-2.9587,1.0343,-1.663;-2.9696,1.779,-1.0357;-3.1875,.2576,-1.1135;-1.5691,-2.9568,-.5529;-.9855,-2.5848,-1.252;-1.0076,-2.9563,.2455;-2.4314,.7522,1.9611;-2.5121,1.5927,1.4713;-2.8546,.0938,1.3794;-3.3723,-1.0953,.0456;-4.2316,-1.527,.0667;-2.7136,-1.8034,-.1834;2.5298,-3.6558,.8888;2.6683,-3.1146,.0795;2.3292,-4.5366,.5566;-.2335,.7358,-1.4827;-1.2064,.83,-1.6039;-.1298,.4454,-.551;.1497,-2.689,1.6073;-.0571,-2.9709,2.5039;1.0386,-3.071,1.3929;.0328,-.0032,1.1754;.0818,-.9699,1.3454;-.8311,.2988,1.5482;.1243,-1.86,-2.4127;-.0106,-.9197,-2.1805;1.0222,-2.0473,-2.0805;2.3287,1.2064,1.5667;2.7705,.8783,2.3563;2.5648,4.1519,.6624;1.4485,.75,1.5281;2.0327,2.9208,1.406; 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 3213 GEPOL Volume 1717.6595 GEPOL Surface-area 1327.6647 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34265410 1447.70722540 -2592.04987950 -4465.62359103 1873.57371154 -0.10466467 -2281.44613726 1137.10348315 2.00636633 74.999906193198 74.999906193198 149.999812386395 -75.167663318549 -6.714717224226 -81.882380542775 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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24 25 26 25 27 25 33 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 43 40 44 -0.020334062 -1144.218913629263 1.31035 0.72281 2.03317 -1.27754 -0.28133 -1.55887 1.61743 0.53097 2.14840 3.34357 8.49868 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:1.8185,3.8543,1.2102;-1.658,3.2796,.0048;-.0049,2.6112,-1.027;2.7108,-2.1429,-1.3542;3.3717,-2.4405,-1.9876;3.2253,.4477,-.9264;2.9768,.6934,-.0099;2.9246,-1.1927,-1.1737;2.5619,.8797,-1.4752;-2.5531,3.0124,.3309;-3.0516,3.826,.4502;-.1305,3.5165,-.6943;.5519,3.6329,.002;-2.9543,1.0325,-1.6689;-2.9651,1.7796,-1.0447;-3.1885,.2594,-1.1165;-1.5753,-2.9563,-.5548;-.9882,-2.5896,-1.2538;-1.0154,-2.9563,.2445;-2.4311,.7525,1.9639;-2.5151,1.5922,1.4731;-2.8528,.0925,1.383;-3.3744,-1.0908,.0428;-4.235,-1.5201,.0623;-2.7181,-1.7995,-.1901;2.5304,-3.6365,.8993;2.661,-3.108,.0812;2.3453,-4.5249,.581;-.229,.734,-1.4823;-1.2023,.8217,-1.604;-.1234,.4453,-.5502;.1425,-2.6867,1.6055;-.0639,-2.9693,2.5015;1.0343,-3.0621,1.3942;.0343,-.0011,1.177;.0826,-.968,1.3463;-.8294,.3001,1.5501;.1217,-1.8635,-2.4144;-.0085,-.9229,-2.1807;1.0209,-2.0537,-2.0873;2.3373,1.2027,1.5559;2.7788,.8746,2.3446;2.557,4.1635,.6769;1.4539,.7529,1.5224;2.0383,2.9189,1.4058; 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 1447.6063048811 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 3.001e-02 Time for diagonalization 0.015 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 0.030 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:1.8185,3.8543,1.2102;-1.658,3.2796,.0048;-.0049,2.6112,-1.027;2.7108,-2.1429,-1.3542;3.3717,-2.4405,-1.9876;3.2253,.4477,-.9264;2.9768,.6934,-.0099;2.9246,-1.1927,-1.1737;2.5619,.8797,-1.4752;-2.5531,3.0124,.3309;-3.0516,3.826,.4502;-.1305,3.5165,-.6943;.5519,3.6329,.002;-2.9543,1.0325,-1.6689;-2.9651,1.7796,-1.0447;-3.1885,.2594,-1.1165;-1.5753,-2.9563,-.5548;-.9882,-2.5896,-1.2538;-1.0154,-2.9563,.2445;-2.4311,.7525,1.9639;-2.5151,1.5922,1.4731;-2.8528,.0925,1.383;-3.3744,-1.0908,.0428;-4.235,-1.5201,.0623;-2.7181,-1.7995,-.1901;2.5304,-3.6365,.8993;2.661,-3.108,.0812;2.3453,-4.5249,.581;-.229,.734,-1.4823;-1.2023,.8217,-1.604;-.1234,.4453,-.5502;.1425,-2.6867,1.6055;-.0639,-2.9693,2.5015;1.0343,-3.0621,1.3942;.0343,-.0011,1.177;.0826,-.968,1.3463;-.8294,.3001,1.5501;.1217,-1.8635,-2.4144;-.0085,-.9229,-2.1807;1.0209,-2.0537,-2.0873;2.3373,1.2027,1.5559;2.7788,.8746,2.3446;2.557,4.1635,.6769;1.4539,.7529,1.5224;2.0383,2.9189,1.4058; 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 3215 GEPOL Volume 1717.7042 GEPOL Surface-area 1327.6903 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34259436 1447.60630488 -2591.94889924 -4465.45067056 1873.50177133 -0.10458121 -2281.45260574 1137.11001138 2.00636050 74.999902729210 74.999902729210 149.999805458419 -75.168532251316 -6.714729589814 -81.883261841131 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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25 26 25 27 25 33 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 43 40 44 -0.020322769 -1144.218927986532 1.32520 0.72702 2.05222 -1.27671 -0.27878 -1.55549 1.61720 0.52881 2.14601 3.35209 8.52034 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:1.8185,3.8543,1.2102;-1.658,3.2796,.0048;-.0049,2.6112,-1.027;2.7108,-2.1429,-1.3542;3.3717,-2.4405,-1.9876;3.2253,.4477,-.9264;2.9768,.6934,-.0099;2.9246,-1.1927,-1.1737;2.5619,.8797,-1.4752;-2.5531,3.0124,.3309;-3.0516,3.826,.4502;-.1305,3.5165,-.6943;.5519,3.6329,.002;-2.9543,1.0325,-1.6689;-2.9651,1.7796,-1.0447;-3.1885,.2594,-1.1165;-1.5753,-2.9563,-.5548;-.9882,-2.5896,-1.2538;-1.0154,-2.9563,.2445;-2.4311,.7525,1.9639;-2.5151,1.5922,1.4731;-2.8528,.0925,1.383;-3.3744,-1.0908,.0428;-4.235,-1.5201,.0623;-2.7181,-1.7995,-.1901;2.5304,-3.6365,.8993;2.661,-3.108,.0812;2.3453,-4.5249,.581;-.229,.734,-1.4823;-1.2023,.8217,-1.604;-.1234,.4453,-.5502;.1425,-2.6867,1.6055;-.0639,-2.9693,2.5015;1.0343,-3.0621,1.3942;.0343,-.0011,1.177;.0826,-.968,1.3463;-.8294,.3001,1.5501;.1217,-1.8635,-2.4144;-.0085,-.9229,-2.1807;1.0209,-2.0537,-2.0873;2.3373,1.2027,1.5559;2.7788,.8746,2.3446;2.557,4.1635,.6769;1.4539,.7529,1.5224;2.0383,2.9189,1.4058; 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 1447.6063048811 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 3.001e-02 Time for diagonalization 0.015 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 0.029 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:1.8185,3.8543,1.2102;-1.658,3.2796,.0048;-.0049,2.6112,-1.027;2.7108,-2.1429,-1.3542;3.3717,-2.4405,-1.9876;3.2253,.4477,-.9264;2.9768,.6934,-.0099;2.9246,-1.1927,-1.1737;2.5619,.8797,-1.4752;-2.5531,3.0124,.3309;-3.0516,3.826,.4502;-.1305,3.5165,-.6943;.5519,3.6329,.002;-2.9543,1.0325,-1.6689;-2.9651,1.7796,-1.0447;-3.1885,.2594,-1.1165;-1.5753,-2.9563,-.5548;-.9882,-2.5896,-1.2538;-1.0154,-2.9563,.2445;-2.4311,.7525,1.9639;-2.5151,1.5922,1.4731;-2.8528,.0925,1.383;-3.3744,-1.0908,.0428;-4.235,-1.5201,.0623;-2.7181,-1.7995,-.1901;2.5304,-3.6365,.8993;2.661,-3.108,.0812;2.3453,-4.5249,.581;-.229,.734,-1.4823;-1.2023,.8217,-1.604;-.1234,.4453,-.5502;.1425,-2.6867,1.6055;-.0639,-2.9693,2.5015;1.0343,-3.0621,1.3942;.0343,-.0011,1.177;.0826,-.968,1.3463;-.8294,.3001,1.5501;.1217,-1.8635,-2.4144;-.0085,-.9229,-2.1807;1.0209,-2.0537,-2.0873;2.3373,1.2027,1.5559;2.7788,.8746,2.3446;2.557,4.1635,.6769;1.4539,.7529,1.5224;2.0383,2.9189,1.4058; 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 3215 GEPOL Volume 1717.7042 GEPOL Surface-area 1327.6903 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34260276 1447.60630488 -2591.94890764 -4465.45100772 1873.50210008 -0.10458148 -2281.45311152 1137.11050876 2.00636006 74.999902730880 74.999902730880 149.999805461760 -75.168547087826 -6.714730081532 -81.883277169358 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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