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:.2273,.0206,3.6455;-.2237,.554,-3.0558;-.2169,2.6396,-2.6121;.1398,2.7281,2.9836;1.0769,2.9465,2.96;-.5236,2.2327,.36;-1.3532,1.7098,.4502;-.1138,2.6646,2.0407;-.5794,2.7217,-.494;.3019,1.2441,-3.4911;1.2044,1.0789,-3.1549;-.5128,3.4087,-2.07;-1.4174,3.5769,-2.3514;-2.8094,.8407,.7752;-2.987,.3031,-.0058;-2.5438,.1915,1.4633;-3.0659,-1.9432,-1.0195;-3.378,-2.5871,-1.6626;-2.6305,-2.4689,-.3078;2.0577,1.2628,.3407;2.2987,1.0601,-.5865;1.122,1.5518,.3115;-1.9739,-.9915,2.6066;-2.6042,-1.131,3.3203;-1.158,-.612,3.0357;-.7898,-.6708,-1.6777;-1.659,-1.1162,-1.5404;-.768,.0216,-1.0134;2.7064,.6125,-2.2557;2.8203,-.3712,-2.253;3.5447,.9774,-2.5558;1.8735,-.9857,1.6583;1.9977,-.1277,1.1587;2.7569,-1.2639,1.9198;-1.6599,-3.1918,.9476;-.7823,-3.0902,.5446;-1.7193,-2.4626,1.5972;.8669,-2.4909,-.4104;1.2268,-1.9947,.3566;.2934,-1.8448,-.8763;2.9214,-2.0579,-2.1861;2.2166,-2.2925,-1.5426;.8753,-.351,3.0138;2.5771,-2.3499,-3.0361;.1906,.9773,3.4379; 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 1451.8629191330 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 2.936e-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 0.015 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:.2273,.0206,3.6455;-.2237,.554,-3.0558;-.2169,2.6396,-2.6121;.1398,2.7281,2.9836;1.0769,2.9465,2.96;-.5236,2.2327,.36;-1.3532,1.7098,.4502;-.1138,2.6646,2.0407;-.5794,2.7217,-.494;.3019,1.2441,-3.4911;1.2044,1.0789,-3.1549;-.5128,3.4087,-2.07;-1.4174,3.5769,-2.3514;-2.8094,.8407,.7752;-2.987,.3031,-.0058;-2.5438,.1915,1.4633;-3.0659,-1.9432,-1.0195;-3.378,-2.5871,-1.6626;-2.6305,-2.4689,-.3078;2.0577,1.2628,.3407;2.2987,1.0601,-.5865;1.122,1.5518,.3115;-1.9739,-.9915,2.6066;-2.6042,-1.131,3.3203;-1.158,-.612,3.0357;-.7898,-.6708,-1.6777;-1.659,-1.1162,-1.5404;-.768,.0216,-1.0134;2.7064,.6125,-2.2557;2.8203,-.3712,-2.253;3.5447,.9774,-2.5558;1.8735,-.9857,1.6583;1.9977,-.1277,1.1587;2.7569,-1.2639,1.9198;-1.6599,-3.1918,.9476;-.7823,-3.0902,.5446;-1.7193,-2.4626,1.5972;.8669,-2.4909,-.4104;1.2268,-1.9947,.3566;.2934,-1.8448,-.8763;2.9214,-2.0579,-2.1861;2.2166,-2.2925,-1.5426;.8753,-.351,3.0138;2.5771,-2.3499,-3.0361;.1906,.9773,3.4379; 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 3232 GEPOL Volume 1725.6747 GEPOL Surface-area 1339.2495 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1144.33952441 1451.86291913 -2596.20244354 -4472.57528047 1876.37283693 -0.10697946 -2281.43937029 1137.09984588 2.00636679 74.999969083244 74.999969083244 149.999938166488 -75.163990354009 -6.711683842346 -81.875674196356 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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0.458038 -0.919247 0.452046 0.463821 -0.911105 0.463483 0.458515 -0.956062 0.459016 0.460612 -0.902383 0.468497 0.473839 -0.903247 0.471140 0.450170 -0.897100 0.471872 0.469920 -0.903949 0.474938 0.466773 -0.935160 0.443832 0.458164 -0.934407 0.460346 0.456964 -0.909512 0.460685 0.456800 0.462018 0.449764 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 8.9480 0.5480 0.5416 8.9119 0.5424 8.9509 0.5300 0.5353 0.5362 8.9349 0.5429 8.9171 0.5420 8.9192 0.5480 0.5362 8.9111 0.5365 0.5415 8.9561 0.5410 0.5394 8.9024 0.5315 0.5262 8.9032 0.5289 0.5498 8.8971 0.5281 0.5301 8.9039 0.5251 0.5332 8.9352 0.5562 0.5418 8.9344 0.5397 0.5430 8.9095 0.5393 0.5432 0.5380 0.5502 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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31 32 31 33 31 38 31 42 34 35 34 36 35 37 37 38 37 39 37 41 40 41 40 43 -0.020353231 -1144.218545464525 0.45607 0.10696 0.56303 -0.93694 -0.12762 -1.06456 -1.54215 -0.15166 -1.69381 2.07829 5.28259 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:.2264,.0211,3.646;-.2222,.5542,-3.0525;-.2174,2.6405,-2.6151;.1387,2.7282,2.9831;1.0758,2.9456,2.9599;-.5224,2.232,.3595;-1.3549,1.7137,.4519;-.1147,2.6661,2.0401;-.5774,2.7184,-.4964;.3013,1.2424,-3.4944;1.2044,1.0802,-3.1577;-.5145,3.4084,-2.0722;-1.4221,3.568,-2.348;-2.8128,.8401,.7782;-2.9896,.3023,-.0004;-2.5427,.1909,1.4646;-3.0705,-1.9453,-1.0185;-3.3641,-2.5873,-1.6723;-2.6303,-2.4721,-.3109;2.0592,1.2603,.3417;2.3019,1.0574,-.5849;1.1234,1.5481,.3119;-1.9755,-.9917,2.6091;-2.6057,-1.1297,3.3235;-1.1577,-.615,3.0371;-.7891,-.6717,-1.6792;-1.6653,-1.1048,-1.5367;-.7579,.0285,-1.0182;2.7056,.613,-2.2567;2.8192,-.3706,-2.2545;3.5447,.9766,-2.5562;1.8743,-.987,1.6626;1.9984,-.1367,1.151;2.7585,-1.264,1.9239;-1.661,-3.1906,.9478;-.7837,-3.085,.5454;-1.7216,-2.4627,1.5986;.867,-2.4874,-.4088;1.2259,-1.9914,.3589;.2956,-1.8401,-.8751;2.9207,-2.0581,-2.1882;2.2166,-2.2914,-1.5436;.875,-.3498,3.0145;2.576,-2.3521,-3.0373;.191,.9777,3.4369; 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 1451.5393041142 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 2.937e-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:.2264,.0211,3.646;-.2222,.5542,-3.0525;-.2174,2.6405,-2.6151;.1387,2.7282,2.9831;1.0758,2.9456,2.9599;-.5224,2.232,.3595;-1.3549,1.7137,.4519;-.1147,2.6661,2.0401;-.5774,2.7184,-.4964;.3013,1.2424,-3.4944;1.2044,1.0802,-3.1577;-.5145,3.4084,-2.0722;-1.4221,3.568,-2.348;-2.8128,.8401,.7782;-2.9896,.3023,-.0004;-2.5427,.1909,1.4646;-3.0705,-1.9453,-1.0185;-3.3641,-2.5873,-1.6723;-2.6303,-2.4721,-.3109;2.0592,1.2603,.3417;2.3019,1.0574,-.5849;1.1234,1.5481,.3119;-1.9755,-.9917,2.6091;-2.6057,-1.1297,3.3235;-1.1577,-.615,3.0371;-.7891,-.6717,-1.6792;-1.6653,-1.1048,-1.5367;-.7579,.0285,-1.0182;2.7056,.613,-2.2567;2.8192,-.3706,-2.2545;3.5447,.9766,-2.5562;1.8743,-.987,1.6626;1.9984,-.1367,1.151;2.7585,-1.264,1.9239;-1.661,-3.1906,.9478;-.7837,-3.085,.5454;-1.7216,-2.4627,1.5986;.867,-2.4874,-.4088;1.2259,-1.9914,.3589;.2956,-1.8401,-.8751;2.9207,-2.0581,-2.1882;2.2166,-2.2914,-1.5436;.875,-.3498,3.0145;2.576,-2.3521,-3.0373;.191,.9777,3.4369; 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 3231 GEPOL Volume 1726.1887 GEPOL Surface-area 1339.5619 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.33956009 1451.53930411 -2595.87886420 -4471.88646812 1876.00760392 -0.10746050 -2281.43452771 1137.09496762 2.00637114 74.999955155386 74.999955155386 149.999910310771 -75.162956005072 -6.711481290190 -81.874437295262 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 27 25 39 28 29 28 30 29 40 31 32 31 33 31 38 31 42 34 35 34 36 35 37 37 38 37 39 37 41 40 41 40 43 -0.020350473 -1144.218633586895 0.48628 0.11137 0.59764 -0.92588 -0.12452 -1.05040 -1.54942 -0.15036 -1.69978 2.08562 5.30121 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:.2259,.0198,3.6469;-.2198,.5525,-3.0529;-.2201,2.6411,-2.6207;.1371,2.7272,2.9821;1.0741,2.9441,2.9604;-.5203,2.2293,.3577;-1.3543,1.7142,.4528;-.1154,2.6669,2.039;-.5763,2.7129,-.5;.3004,1.24,-3.5014;1.2042,1.0801,-3.1653;-.5202,3.406,-2.0758;-1.4336,3.5494,-2.3413;-2.8188,.84,.7863;-2.9958,.3023,.0096;-2.5447,.1895,1.4701;-3.0742,-1.9437,-1.022;-3.3323,-2.587,-1.6911;-2.6359,-2.4674,-.3113;2.0629,1.2535,.3393;2.3048,1.0481,-.5866;1.1276,1.5413,.3107;-1.9779,-.9931,2.6146;-2.6084,-1.1282,3.3295;-1.1603,-.6133,3.0404;-.7852,-.6633,-1.6796;-1.663,-1.0946,-1.5326;-.7502,.0406,-1.0181;2.705,.613,-2.2609;2.8179,-.3704,-2.2604;3.5458,.9747,-2.5582;1.877,-.9914,1.6672;2.0005,-.1355,1.167;2.7612,-1.2673,1.9311;-1.6636,-3.1875,.9455;-.7857,-3.0763,.5457;-1.7258,-2.4625,1.5994;.8663,-2.4797,-.4084;1.2258,-1.9853,.3602;.2963,-1.8307,-.8735;2.9195,-2.0593,-2.1933;2.2171,-2.2894,-1.5461;.8747,-.3502,3.0147;2.573,-2.3568,-3.0404;.1912,.9762,3.4351; 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 1451.1648102892 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 2.934e-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:.2259,.0198,3.6469;-.2198,.5525,-3.0529;-.2201,2.6411,-2.6207;.1371,2.7272,2.9821;1.0741,2.9441,2.9604;-.5203,2.2293,.3577;-1.3543,1.7142,.4528;-.1154,2.6669,2.039;-.5763,2.7129,-.5;.3004,1.24,-3.5014;1.2042,1.0801,-3.1653;-.5202,3.406,-2.0758;-1.4336,3.5494,-2.3413;-2.8188,.84,.7863;-2.9958,.3023,.0096;-2.5447,.1895,1.4701;-3.0742,-1.9437,-1.022;-3.3323,-2.587,-1.6911;-2.6359,-2.4674,-.3113;2.0629,1.2535,.3393;2.3048,1.0481,-.5866;1.1276,1.5413,.3107;-1.9779,-.9931,2.6146;-2.6084,-1.1282,3.3295;-1.1603,-.6133,3.0404;-.7852,-.6633,-1.6796;-1.663,-1.0946,-1.5326;-.7502,.0406,-1.0181;2.705,.613,-2.2609;2.8179,-.3704,-2.2604;3.5458,.9747,-2.5582;1.877,-.9914,1.6672;2.0005,-.1355,1.167;2.7612,-1.2673,1.9311;-1.6636,-3.1875,.9455;-.7857,-3.0763,.5457;-1.7258,-2.4625,1.5994;.8663,-2.4797,-.4084;1.2258,-1.9853,.3602;.2963,-1.8307,-.8735;2.9195,-2.0593,-2.1933;2.2171,-2.2894,-1.5461;.8747,-.3502,3.0147;2.573,-2.3568,-3.0404;.1912,.9762,3.4351; 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 3230 GEPOL Volume 1726.8472 GEPOL Surface-area 1340.0708 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.33952864 1451.16481029 -2595.50433892 -4471.08916673 1875.58482781 -0.10791804 -2281.42561947 1137.08609084 2.00637897 74.999950520726 74.999950520726 149.999901041452 -75.161462539048 -6.711168690077 -81.872631229125 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 -0.9479 0.4516 0.4581 -0.9116 0.4577 -0.9496 0.4691 0.4647 0.4638 -0.9353 0.4567 -0.9162 0.4581 -0.9195 0.4519 0.4634 -0.9110 0.4632 0.4583 -0.9558 0.4590 0.4606 -0.9025 0.4685 0.4739 -0.9024 0.4708 0.4503 -0.8968 0.4717 0.4699 -0.9036 0.4752 0.4671 -0.9350 0.4435 0.4580 -0.9348 0.4603 0.4570 -0.9094 0.4605 0.4568 0.4620 0.4496 1.5980 0.8132 0.8189 1.6299 0.7754 1.6341 0.8063 0.8063 0.8137 1.6111 0.8133 1.6256 0.7743 1.6261 0.7942 0.8097 1.6415 0.7703 0.8179 1.5896 0.8150 0.8117 1.6879 0.7646 0.8027 1.6805 0.8056 0.8006 1.6941 0.8033 0.7637 1.6871 0.7992 0.7664 1.6061 0.8244 0.8123 1.6449 0.8130 0.8153 1.6376 0.8145 0.8147 0.7708 0.8256 1.5980 0.8132 0.8189 1.6299 0.7754 1.6341 0.8063 0.8063 0.8137 1.6111 0.8133 1.6256 0.7743 1.6261 0.7942 0.8097 1.6415 0.7703 0.8179 1.5896 0.8150 0.8117 1.6879 0.7646 0.8027 1.6805 0.8056 0.8006 1.6941 0.8033 0.7637 1.6871 0.7992 0.7664 1.6061 0.8244 0.8123 1.6449 0.8130 0.8153 1.6376 0.8145 0.8147 0.7708 0.8256 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1948 0.6789 0.6768 0.7112 0.1033 0.1660 0.6519 0.7751 0.6759 0.1487 0.6401 0.1272 0.6421 0.1343 0.1595 0.1672 0.6885 0.1266 0.7754 0.7597 0.6624 0.1470 0.7697 0.6494 0.1629 0.1662 0.6737 0.6709 0.1932 0.1394 0.7630 0.6057 0.1295 0.6385 0.7440 0.1442 0.6264 0.7621 0.1734 0.6001 0.7649 0.1443 0.1353 0.7132 0.6833 0.1085 0.6656 0.6644 0.1527 0.6604 0.7719 0 24 0 42 0 44 1 9 1 25 2 9 2 11 3 4 3 7 3 44 5 6 5 7 5 8 5 21 6 13 8 11 9 10 10 28 11 12 13 14 13 15 15 22 16 17 16 18 16 26 18 34 19 20 19 21 19 32 20 28 22 23 22 24 22 36 25 26 25 27 25 39 28 29 28 30 29 40 31 32 31 33 31 38 31 42 34 35 34 36 35 37 37 38 37 39 37 41 40 41 40 43 -0.020347896 -1144.218669032894 0.52013 0.11904 0.63917 -0.91792 -0.11993 -1.03785 -1.52248 -0.14598 -1.66846 2.06626 5.25202 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:.2248,.0203,3.6483;-.2189,.5511,-3.0552;-.2231,2.6392,-2.6227;.1367,2.7271,2.9816;1.0738,2.9438,2.9604;-.5198,2.2271,.3568;-1.354,1.7132,.4529;-.115,2.6661,2.0383;-.5765,2.7108,-.5006;.3002,1.2386,-3.5051;1.2042,1.0795,-3.169;-.5245,3.4028,-2.0769;-1.4396,3.5414,-2.3395;-2.8211,.8407,.7904;-2.999,.3021,.0138;-2.5472,.1903,1.4745;-3.0713,-1.9416,-1.0271;-3.3203,-2.585,-1.6989;-2.6341,-2.4644,-.315;2.065,1.251,.3393;2.3064,1.0467,-.587;1.1298,1.5387,.3113;-1.9793,-.9927,2.6175;-2.6094,-1.1277,3.3327;-1.1606,-.615,3.0431;-.7824,-.6562,-1.6775;-1.6581,-1.0911,-1.5325;-.7506,.0456,-1.015;2.705,.6127,-2.2626;2.8174,-.3707,-2.263;3.5461,.9738,-2.5596;1.8779,-.992,1.6719;2.0033,-.1416,1.1632;2.7617,-1.2687,1.9358;-1.6653,-3.1851,.9449;-.7873,-3.0737,.5454;-1.7273,-2.4603,1.5991;.8658,-2.4762,-.4068;1.227,-1.9833,.362;.297,-1.8257,-.8716;2.9181,-2.0604,-2.1953;2.2156,-2.2891,-1.5479;.8742,-.3504,3.017;2.5713,-2.3583,-3.0421;.1898,.9763,3.4347; 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 1451.1359236786 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 2.940e-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:.2248,.0203,3.6483;-.2189,.5511,-3.0552;-.2231,2.6392,-2.6227;.1367,2.7271,2.9816;1.0738,2.9438,2.9604;-.5198,2.2271,.3568;-1.354,1.7132,.4529;-.115,2.6661,2.0383;-.5765,2.7108,-.5006;.3002,1.2386,-3.5051;1.2042,1.0795,-3.169;-.5245,3.4028,-2.0769;-1.4396,3.5414,-2.3395;-2.8211,.8407,.7904;-2.999,.3021,.0138;-2.5472,.1903,1.4745;-3.0713,-1.9416,-1.0271;-3.3203,-2.585,-1.6989;-2.6341,-2.4644,-.315;2.065,1.251,.3393;2.3064,1.0467,-.587;1.1298,1.5387,.3113;-1.9793,-.9927,2.6175;-2.6094,-1.1277,3.3327;-1.1606,-.615,3.0431;-.7824,-.6562,-1.6775;-1.6581,-1.0911,-1.5325;-.7506,.0456,-1.015;2.705,.6127,-2.2626;2.8174,-.3707,-2.263;3.5461,.9738,-2.5596;1.8779,-.992,1.6719;2.0033,-.1416,1.1632;2.7617,-1.2687,1.9358;-1.6653,-3.1851,.9449;-.7873,-3.0737,.5454;-1.7273,-2.4603,1.5991;.8658,-2.4762,-.4068;1.227,-1.9833,.362;.297,-1.8257,-.8716;2.9181,-2.0604,-2.1953;2.2156,-2.2891,-1.5479;.8742,-.3504,3.017;2.5713,-2.3583,-3.0421;.1898,.9763,3.4347; 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 3230 GEPOL Volume 1726.7553 GEPOL Surface-area 1339.8592 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.33953663 1451.13592368 -2595.47546031 -4471.02217054 1875.54671023 -0.10795272 -2281.42686437 1137.08732774 2.00637788 74.999949814298 74.999949814298 149.999899628595 -75.161610430270 -6.711117781440 -81.872728211710 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 39 28 29 28 30 29 40 31 32 31 33 31 38 31 42 34 35 34 36 35 37 37 38 37 39 37 41 40 41 40 43 -0.020347960 -1144.218698202737 0.53022 0.12145 0.65168 -0.93090 -0.11794 -1.04884 -1.52680 -0.14465 -1.67145 2.07809 5.28210 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:.2227,.0203,3.6517;-.2172,.5483,-3.0591;-.231,2.6324,-2.6274;.1365,2.7258,2.9804;1.0737,2.943,2.9602;-.5194,2.2206,.3552;-1.3553,1.7119,.4559;-.1139,2.6634,2.0369;-.5778,2.7039,-.5022;.2993,1.2339,-3.5149;1.2039,1.079,-3.1792;-.5368,3.3926,-2.0795;-1.4549,3.5217,-2.3368;-2.8271,.8416,.8005;-3.0065,.3017,.0234;-2.553,.1921,1.4852;-3.0628,-1.9375,-1.0416;-3.2905,-2.5806,-1.72;-2.627,-2.4584,-.3271;2.0703,1.2454,.3383;2.3106,1.0409,-.5885;1.1354,1.5328,.3105;-1.9826,-.9924,2.6251;-2.6119,-1.127,3.3409;-1.1632,-.6153,3.0497;-.7759,-.6409,-1.6718;-1.6521,-1.0726,-1.5295;-.7447,.0602,-1.0119;2.7051,.611,-2.2676;2.8167,-.3723,-2.269;3.547,.9714,-2.5635;1.8811,-.9941,1.6807;2.0098,-.1473,1.1668;2.7636,-1.2725,1.9462;-1.669,-3.1781,.9427;-.7901,-3.0657,.5452;-1.7325,-2.4552,1.5987;.8651,-2.4685,-.4039;1.2286,-1.98,.3665;.299,-1.8144,-.8676;2.9142,-2.0635,-2.2009;2.2128,-2.2889,-1.5514;.8726,-.3524,3.0221;2.5648,-2.3624,-3.0463;.1885,.9759,3.4368; 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 1451.0786163556 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 2.949e-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:.2227,.0203,3.6517;-.2172,.5483,-3.0591;-.231,2.6324,-2.6274;.1365,2.7258,2.9804;1.0737,2.943,2.9602;-.5194,2.2206,.3552;-1.3553,1.7119,.4559;-.1139,2.6634,2.0369;-.5778,2.7039,-.5022;.2993,1.2339,-3.5149;1.2039,1.079,-3.1792;-.5368,3.3926,-2.0795;-1.4549,3.5217,-2.3368;-2.8271,.8416,.8005;-3.0065,.3017,.0234;-2.553,.1921,1.4852;-3.0628,-1.9375,-1.0416;-3.2905,-2.5806,-1.72;-2.627,-2.4584,-.3271;2.0703,1.2454,.3383;2.3106,1.0409,-.5885;1.1354,1.5328,.3105;-1.9826,-.9924,2.6251;-2.6119,-1.127,3.3409;-1.1632,-.6153,3.0497;-.7759,-.6409,-1.6718;-1.6521,-1.0726,-1.5295;-.7447,.0602,-1.0119;2.7051,.611,-2.2676;2.8167,-.3723,-2.269;3.547,.9714,-2.5635;1.8811,-.9941,1.6807;2.0098,-.1473,1.1668;2.7636,-1.2725,1.9462;-1.669,-3.1781,.9427;-.7901,-3.0657,.5452;-1.7325,-2.4552,1.5987;.8651,-2.4685,-.4039;1.2286,-1.98,.3665;.299,-1.8144,-.8676;2.9142,-2.0635,-2.2009;2.2128,-2.2889,-1.5514;.8726,-.3524,3.0221;2.5648,-2.3624,-3.0463;.1885,.9759,3.4368; 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 3231 GEPOL Volume 1726.5080 GEPOL Surface-area 1339.6349 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.6s -1144.33951841 1451.07861636 -2595.41813477 -4470.89177034 1875.47363557 -0.10791246 -2281.42988606 1137.09036764 2.00637518 74.999950794911 74.999950794911 149.999901589823 -75.162041662915 -6.711015505178 -81.873057168093 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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29 28 30 29 40 31 32 31 33 31 38 31 42 34 35 34 36 35 37 37 38 37 39 37 41 40 41 40 43 -0.020347334 -1144.218734166082 0.55278 0.12659 0.67937 -0.93144 -0.11291 -1.04435 -1.51764 -0.13917 -1.65681 2.07297 5.26908 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:.2172,.0208,3.6627;-.2112,.5409,-3.0692;-.2521,2.614,-2.6431;.1367,2.7224,2.9762;1.0742,2.9397,2.9597;-.5181,2.1992,.3507;-1.3602,1.707,.4696;-.1086,2.6544,2.032;-.5844,2.6786,-.5084;.2965,1.2207,-3.5452;1.2037,1.0784,-3.2127;-.5766,3.3615,-2.0884;-1.5054,3.4544,-2.3274;-2.846,.844,.8309;-3.0297,.3014,.0548;-2.5697,.1967,1.5168;-3.0391,-1.922,-1.0884;-3.1869,-2.5685,-1.7915;-2.6175,-2.4306,-.3561;2.0874,1.2272,.3343;2.322,1.0239,-.5945;1.1525,1.5118,.3099;-1.9934,-.991,2.6492;-2.6185,-1.1263,3.3682;-1.1695,-.6188,3.0698;-.7531,-.5919,-1.6556;-1.6271,-1.0266,-1.5242;-.7298,.1087,-.999;2.7059,.6058,-2.2832;2.8121,-.3778,-2.2899;3.5507,.9625,-2.5754;1.8909,-.9994,1.7079;2.0289,-.1645,1.1777;2.7699,-1.2832,1.9789;-1.6808,-3.1529,.9312;-.7971,-3.039,.5444;-1.7494,-2.4382,1.5957;.8617,-2.445,-.3951;1.235,-1.973,.3809;.307,-1.776,-.8524;2.9008,-2.0734,-2.2179;2.204,-2.2878,-1.5601;.8701,-.3556,3.0384;2.5413,-2.3758,-3.058;.1823,.975,3.4429; 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 1450.8692219861 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.973e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.253 sec Total time needed 0.270 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:.2172,.0208,3.6627;-.2112,.5409,-3.0692;-.2521,2.614,-2.6431;.1367,2.7224,2.9762;1.0742,2.9397,2.9597;-.5181,2.1992,.3507;-1.3602,1.707,.4696;-.1086,2.6544,2.032;-.5844,2.6786,-.5084;.2965,1.2207,-3.5452;1.2037,1.0784,-3.2127;-.5766,3.3615,-2.0884;-1.5054,3.4544,-2.3274;-2.846,.844,.8309;-3.0297,.3014,.0548;-2.5697,.1967,1.5168;-3.0391,-1.922,-1.0884;-3.1869,-2.5685,-1.7915;-2.6175,-2.4306,-.3561;2.0874,1.2272,.3343;2.322,1.0239,-.5945;1.1525,1.5118,.3099;-1.9934,-.991,2.6492;-2.6185,-1.1263,3.3682;-1.1695,-.6188,3.0698;-.7531,-.5919,-1.6556;-1.6271,-1.0266,-1.5242;-.7298,.1087,-.999;2.7059,.6058,-2.2832;2.8121,-.3778,-2.2899;3.5507,.9625,-2.5754;1.8909,-.9994,1.7079;2.0289,-.1645,1.1777;2.7699,-1.2832,1.9789;-1.6808,-3.1529,.9312;-.7971,-3.039,.5444;-1.7494,-2.4382,1.5957;.8617,-2.445,-.3951;1.235,-1.973,.3809;.307,-1.776,-.8524;2.9008,-2.0734,-2.2179;2.204,-2.2878,-1.5601;.8701,-.3556,3.0384;2.5413,-2.3758,-3.058;.1823,.975,3.4429; 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 3234 GEPOL Volume 1726.0172 GEPOL Surface-area 1339.5208 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.7s -1144.33939291 1450.86922199 -2595.20861490 -4470.43913911 1875.23052421 -0.10785882 -2281.41700872 1137.07761580 2.00638635 74.999968200837 74.999968200837 149.999936401673 -75.159937641729 -6.710435809013 -81.870373450742 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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26 25 27 25 39 28 29 28 30 29 40 31 32 31 33 31 38 31 42 34 35 34 36 35 37 37 38 37 39 37 41 40 41 40 43 -0.020350174 -1144.218681091094 0.63004 0.13879 0.76882 -0.95415 -0.09952 -1.05367 -1.46576 -0.12082 -1.58657 2.05390 5.22060 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:.2188,.0204,3.6609;-.2119,.5431,-3.0668;-.2493,2.6162,-2.6399;.1373,2.7229,2.9771;1.0746,2.9399,2.9596;-.5196,2.2018,.3524;-1.3611,1.7071,.4698;-.109,2.6551,2.0331;-.5856,2.6814,-.5067;.2972,1.2237,-3.5393;1.2042,1.0792,-3.2072;-.5706,3.3654,-2.086;-1.4956,3.4679,-2.3307;-2.8421,.843,.8241;-3.0238,.3022,.0476;-2.5669,.1949,1.5096;-3.0395,-1.9228,-1.0817;-3.2151,-2.5671,-1.7733;-2.6178,-2.4352,-.3526;2.084,1.231,.3345;2.3191,1.0275,-.594;1.1488,1.5155,.3098;-1.9913,-.9912,2.6448;-2.6164,-1.1281,3.3636;-1.1687,-.6167,3.0658;-.7548,-.602,-1.6599;-1.6289,-1.039,-1.529;-.7326,.0998,-1.0021;2.7062,.6064,-2.2803;2.8128,-.3772,-2.2854;3.5505,.9637,-2.5732;1.8896,-.9974,1.7018;2.025,-.1574,1.1794;2.7692,-1.2801,1.9721;-1.6785,-3.1557,.9319;-.7951,-3.0439,.5441;-1.7461,-2.4395,1.5948;.8627,-2.4508,-.3963;1.2337,-1.9759,.3786;.3065,-1.7844,-.8545;2.9024,-2.0718,-2.2143;2.2056,-2.2885,-1.5573;.8712,-.3547,3.0355;2.5434,-2.3727,-3.055;.1838,.9751,3.4431; 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 1451.1260006007 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 2.966e-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:.2188,.0204,3.6609;-.2119,.5431,-3.0668;-.2493,2.6162,-2.6399;.1373,2.7229,2.9771;1.0746,2.9399,2.9596;-.5196,2.2018,.3524;-1.3611,1.7071,.4698;-.109,2.6551,2.0331;-.5856,2.6814,-.5067;.2972,1.2237,-3.5393;1.2042,1.0792,-3.2072;-.5706,3.3654,-2.086;-1.4956,3.4679,-2.3307;-2.8421,.843,.8241;-3.0238,.3022,.0476;-2.5669,.1949,1.5096;-3.0395,-1.9228,-1.0817;-3.2151,-2.5671,-1.7733;-2.6178,-2.4352,-.3526;2.084,1.231,.3345;2.3191,1.0275,-.594;1.1488,1.5155,.3098;-1.9913,-.9912,2.6448;-2.6164,-1.1281,3.3636;-1.1687,-.6167,3.0658;-.7548,-.602,-1.6599;-1.6289,-1.039,-1.529;-.7326,.0998,-1.0021;2.7062,.6064,-2.2803;2.8128,-.3772,-2.2854;3.5505,.9637,-2.5732;1.8896,-.9974,1.7018;2.025,-.1574,1.1794;2.7692,-1.2801,1.9721;-1.6785,-3.1557,.9319;-.7951,-3.0439,.5441;-1.7461,-2.4395,1.5948;.8627,-2.4508,-.3963;1.2337,-1.9759,.3786;.3065,-1.7844,-.8545;2.9024,-2.0718,-2.2143;2.2056,-2.2885,-1.5573;.8712,-.3547,3.0355;2.5434,-2.3727,-3.055;.1838,.9751,3.4431; 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 3236 GEPOL Volume 1725.8977 GEPOL Surface-area 1339.3218 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1144.33950063 1451.12600060 -2595.46550123 -4470.96809352 1875.50259228 -0.10756235 -2281.42984175 1137.09034111 2.00637518 74.999968678707 74.999968678707 149.999937357414 -75.161927742092 -6.710757300806 -81.872685042898 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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28 29 28 30 29 40 31 32 31 33 31 38 31 42 34 35 34 36 35 37 37 38 37 39 37 41 40 41 40 43 -0.020352853 -1144.218746062793 0.59996 0.13227 0.73223 -0.94717 -0.10643 -1.05360 -1.46513 -0.12450 -1.58962 2.04283 5.19246 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:.2196,.0202,3.6617;-.2103,.543,-3.0647;-.2508,2.6153,-2.6403;.138,2.7227,2.9769;1.0754,2.9392,2.959;-.5212,2.1993,.3532;-1.3638,1.7061,.4723;-.1086,2.6541,2.0332;-.5879,2.6785,-.5062;.2969,1.2237,-3.5394;1.2048,1.0805,-3.209;-.5734,3.3633,-2.0859;-1.4984,3.4638,-2.33;-2.8421,.8428,.824;-3.0223,.3033,.0472;-2.5675,.1939,1.509;-3.0404,-1.9205,-1.0828;-3.209,-2.564,-1.778;-2.6165,-2.4331,-.3555;2.084,1.2309,.3337;2.3193,1.0268,-.5945;1.1486,1.5146,.3091;-1.9913,-.9908,2.6459;-2.6152,-1.1298,3.3655;-1.169,-.6148,3.0661;-.7535,-.6038,-1.6604;-1.6302,-1.038,-1.5285;-.7289,.1012,-1.0039;2.7066,.606,-2.281;2.8124,-.3777,-2.285;3.5514,.9624,-2.5732;1.8907,-.9964,1.7021;2.0252,-.1554,1.1817;2.7705,-1.2787,1.9727;-1.6796,-3.152,.93;-.796,-3.0414,.5426;-1.7465,-2.4364,1.5934;.8632,-2.4518,-.3947;1.2335,-1.976,.3796;.3074,-1.7855,-.8533;2.9003,-2.0724,-2.2146;2.2049,-2.2889,-1.556;.8718,-.3545,3.036;2.5388,-2.3726,-3.0545;.1853,.975,3.4442; 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 1451.2490575603 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 2.963e-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:.2196,.0202,3.6617;-.2103,.543,-3.0647;-.2508,2.6153,-2.6403;.138,2.7227,2.9769;1.0754,2.9392,2.959;-.5212,2.1993,.3532;-1.3638,1.7061,.4723;-.1086,2.6541,2.0332;-.5879,2.6785,-.5062;.2969,1.2237,-3.5394;1.2048,1.0805,-3.209;-.5734,3.3633,-2.0859;-1.4984,3.4638,-2.33;-2.8421,.8428,.824;-3.0223,.3033,.0472;-2.5675,.1939,1.509;-3.0404,-1.9205,-1.0828;-3.209,-2.564,-1.778;-2.6165,-2.4331,-.3555;2.084,1.2309,.3337;2.3193,1.0268,-.5945;1.1486,1.5146,.3091;-1.9913,-.9908,2.6459;-2.6152,-1.1298,3.3655;-1.169,-.6148,3.0661;-.7535,-.6038,-1.6604;-1.6302,-1.038,-1.5285;-.7289,.1012,-1.0039;2.7066,.606,-2.281;2.8124,-.3777,-2.285;3.5514,.9624,-2.5732;1.8907,-.9964,1.7021;2.0252,-.1554,1.1817;2.7705,-1.2787,1.9727;-1.6796,-3.152,.93;-.796,-3.0414,.5426;-1.7465,-2.4364,1.5934;.8632,-2.4518,-.3947;1.2335,-1.976,.3796;.3074,-1.7855,-.8533;2.9003,-2.0724,-2.2146;2.2049,-2.2889,-1.556;.8718,-.3545,3.036;2.5388,-2.3726,-3.0545;.1853,.975,3.4442; 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 3232 GEPOL Volume 1725.8419 GEPOL Surface-area 1339.2227 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.33956563 1451.24905756 -2595.58862319 -4471.20534419 1875.61672100 -0.10765570 -2281.43175321 1137.09218757 2.00637361 74.999970453232 74.999970453232 149.999940906463 -75.161958248387 -6.710804372324 -81.872762620711 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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31 32 31 33 31 38 31 42 34 35 34 36 35 37 37 38 37 39 37 41 40 41 40 43 -0.020358058 -1144.218765607435 0.60977 0.13103 0.74080 -0.94175 -0.10846 -1.05021 -1.46355 -0.12358 -1.58713 2.04223 5.19093 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:.2196,.0202,3.6617;-.2103,.543,-3.0647;-.2508,2.6153,-2.6403;.138,2.7227,2.9769;1.0754,2.9392,2.959;-.5212,2.1993,.3532;-1.3638,1.7061,.4723;-.1086,2.6541,2.0332;-.5879,2.6785,-.5062;.2969,1.2237,-3.5394;1.2048,1.0805,-3.209;-.5734,3.3633,-2.0859;-1.4984,3.4638,-2.33;-2.8421,.8428,.824;-3.0223,.3033,.0472;-2.5675,.1939,1.509;-3.0404,-1.9205,-1.0828;-3.209,-2.564,-1.778;-2.6165,-2.4331,-.3555;2.084,1.2309,.3337;2.3193,1.0268,-.5945;1.1486,1.5146,.3091;-1.9913,-.9908,2.6459;-2.6152,-1.1298,3.3655;-1.169,-.6148,3.0661;-.7535,-.6038,-1.6604;-1.6302,-1.038,-1.5285;-.7289,.1012,-1.0039;2.7066,.606,-2.281;2.8124,-.3777,-2.285;3.5514,.9624,-2.5732;1.8907,-.9964,1.7021;2.0252,-.1554,1.1817;2.7705,-1.2787,1.9727;-1.6796,-3.152,.93;-.796,-3.0414,.5426;-1.7465,-2.4364,1.5934;.8632,-2.4518,-.3947;1.2335,-1.976,.3796;.3074,-1.7855,-.8533;2.9003,-2.0724,-2.2146;2.2049,-2.2889,-1.556;.8718,-.3545,3.036;2.5388,-2.3726,-3.0545;.1853,.975,3.4442; 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 1451.2490575603 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 2.963e-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 0.089 sec Total time needed 0.105 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:.2196,.0202,3.6617;-.2103,.543,-3.0647;-.2508,2.6153,-2.6403;.138,2.7227,2.9769;1.0754,2.9392,2.959;-.5212,2.1993,.3532;-1.3638,1.7061,.4723;-.1086,2.6541,2.0332;-.5879,2.6785,-.5062;.2969,1.2237,-3.5394;1.2048,1.0805,-3.209;-.5734,3.3633,-2.0859;-1.4984,3.4638,-2.33;-2.8421,.8428,.824;-3.0223,.3033,.0472;-2.5675,.1939,1.509;-3.0404,-1.9205,-1.0828;-3.209,-2.564,-1.778;-2.6165,-2.4331,-.3555;2.084,1.2309,.3337;2.3193,1.0268,-.5945;1.1486,1.5146,.3091;-1.9913,-.9908,2.6459;-2.6152,-1.1298,3.3655;-1.169,-.6148,3.0661;-.7535,-.6038,-1.6604;-1.6302,-1.038,-1.5285;-.7289,.1012,-1.0039;2.7066,.606,-2.281;2.8124,-.3777,-2.285;3.5514,.9624,-2.5732;1.8907,-.9964,1.7021;2.0252,-.1554,1.1817;2.7705,-1.2787,1.9727;-1.6796,-3.152,.93;-.796,-3.0414,.5426;-1.7465,-2.4364,1.5934;.8632,-2.4518,-.3947;1.2335,-1.976,.3796;.3074,-1.7855,-.8533;2.9003,-2.0724,-2.2146;2.2049,-2.2889,-1.556;.8718,-.3545,3.036;2.5388,-2.3726,-3.0545;.1853,.975,3.4442; 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 3232 GEPOL Volume 1725.8419 GEPOL Surface-area 1339.2227 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! 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