Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:2.4903,1.6692,.845;-1.8536,.2043,-3.5207;-2.339,2.5587,-.1551;-.3465,-.6658,-.9135;.5806,-.8625,-1.1962;2.242,1.8917,-1.8241;2.9011,2.4332,-2.2693;-.2565,-.0397,-.157;1.3652,2.3135,-2.0197;-1.6961,.7316,-2.7315;-1.1816,.1562,-2.1113;-1.5395,3.0432,.1763;-1.8705,3.788,.6875;-.1392,2.9859,-2.3124;-.5338,3.1743,-1.4426;-.6613,2.2242,-2.6315;-.5911,-1.2402,2.9046;-.4896,-.3988,2.4239;.2832,-1.6647,2.8138;-3.7427,-.4958,.9948;-3.3387,-.0914,1.7698;-3.1357,-1.2242,.7789;2.2192,-.9674,-1.7005;2.7118,-1.0487,-.8537;2.2913,-.0206,-1.9122;.7655,-3.9737,.3308;-.1367,-3.6117,.4131;1.1231,-3.5346,-.4482;-1.6525,-2.4848,.6497;-1.2165,-1.8894,.0019;-1.3389,-2.1336,1.5114;3.5426,-.9428,.7139;3.2829,-.0198,.8791;2.9796,-1.4705,1.3131;-.127,.99,1.2529;-.6555,1.7693,.9745;.8104,1.2717,1.1946;-3.5398,1.5849,-.8339;-3.6197,.8305,-.2143;-3.0182,1.2378,-1.5826;1.8521,-2.4636,2.2971;2.2793,-3.0298,2.9475;2.4458,1.8373,-.1262;1.497,-3.0723,1.6069;2.8417,2.4737,1.2386; 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 1468.5455817153 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 3.096e-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:2.4903,1.6692,.845;-1.8536,.2043,-3.5207;-2.339,2.5587,-.1551;-.3465,-.6658,-.9135;.5806,-.8625,-1.1962;2.242,1.8917,-1.8241;2.9011,2.4332,-2.2693;-.2565,-.0397,-.157;1.3652,2.3135,-2.0197;-1.6961,.7316,-2.7315;-1.1816,.1562,-2.1113;-1.5395,3.0432,.1763;-1.8705,3.788,.6875;-.1392,2.9859,-2.3124;-.5338,3.1743,-1.4426;-.6613,2.2242,-2.6315;-.5911,-1.2402,2.9046;-.4896,-.3988,2.4239;.2832,-1.6647,2.8138;-3.7427,-.4958,.9948;-3.3387,-.0914,1.7698;-3.1357,-1.2242,.7789;2.2192,-.9674,-1.7005;2.7118,-1.0487,-.8537;2.2913,-.0206,-1.9122;.7655,-3.9737,.3308;-.1367,-3.6117,.4131;1.1231,-3.5346,-.4482;-1.6525,-2.4848,.6497;-1.2165,-1.8894,.0019;-1.3389,-2.1336,1.5114;3.5426,-.9428,.7139;3.2829,-.0198,.8791;2.9796,-1.4705,1.3131;-.127,.99,1.2529;-.6555,1.7693,.9745;.8104,1.2717,1.1946;-3.5398,1.5849,-.8339;-3.6197,.8305,-.2143;-3.0182,1.2378,-1.5826;1.8521,-2.4636,2.2971;2.2793,-3.0298,2.9475;2.4458,1.8373,-.1262;1.497,-3.0723,1.6069;2.8417,2.4737,1.2386; 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 3193 GEPOL Volume 1719.0847 GEPOL Surface-area 1322.8286 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34622635 1468.54558172 -2612.89180806 -4505.91358384 1893.02177577 -0.10161670 -2281.42076806 1137.07454171 2.00639508 74.999862915243 74.999862915243 149.999725830485 -75.158997139774 -6.713961060959 -81.872958200733 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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0.468449 -0.934170 0.453561 0.457090 -0.945173 0.453962 0.450443 -0.898578 0.460161 0.451216 -0.942104 0.448559 0.451610 -0.897652 0.455140 0.462248 -0.935649 0.459237 0.445819 -0.947575 0.450878 0.453964 -0.937724 0.465895 0.464377 -0.946983 0.453018 0.454056 -0.893468 0.469918 0.475150 0.469396 0.470541 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 8.8964 0.5319 0.5328 8.9406 0.5362 8.9023 0.5312 0.5381 0.5271 8.9032 0.5244 8.9014 0.5316 8.9342 0.5464 0.5429 8.9452 0.5460 0.5496 8.8986 0.5398 0.5488 8.9421 0.5514 0.5484 8.8977 0.5449 0.5378 8.9356 0.5408 0.5542 8.9476 0.5491 0.5460 8.9377 0.5341 0.5356 8.9470 0.5470 0.5459 8.8935 0.5301 0.5248 0.5306 0.5295 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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23 31 25 26 25 27 25 43 26 28 28 29 28 30 31 32 31 33 33 40 34 35 34 36 37 38 37 39 40 41 40 43 -0.021162947 -1144.219408108055 1.89099 0.19842 2.08941 2.36060 0.27964 2.64024 0.17948 -0.08058 0.09890 3.36842 8.56185 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:2.4921,1.6681,.8435;-1.8489,.2067,-3.522;-2.341,2.5612,-.1625;-.3472,-.6662,-.9137;.5798,-.8619,-1.1965;2.2423,1.8923,-1.8257;2.9016,2.4345,-2.27;-.2566,-.0404,-.157;1.3653,2.3148,-2.0195;-1.6965,.7327,-2.731;-1.1832,.1574,-2.1099;-1.5426,3.0418,.1776;-1.8748,3.7856,.6896;-.1393,2.988,-2.3112;-.5349,3.1754,-1.4417;-.6605,2.2258,-2.6304;-.5903,-1.2396,2.9065;-.4899,-.3992,2.424;.2837,-1.6641,2.8154;-3.7428,-.4968,.9955;-3.3418,-.0848,1.7673;-3.1328,-1.224,.7828;2.2209,-.9671,-1.7011;2.7127,-1.0512,-.8541;2.293,-.0197,-1.9107;.7645,-3.9749,.3314;-.1373,-3.6128,.4138;1.1207,-3.5353,-.4481;-1.6542,-2.487,.6508;-1.2171,-1.8925,.0016;-1.3369,-2.1348,1.5109;3.5446,-.9439,.7144;3.2847,-.0206,.8788;2.9817,-1.4715,1.314;-.1267,.9904,1.2532;-.6561,1.7688,.9738;.8104,1.2735,1.1936;-3.5438,1.5837,-.8347;-3.618,.8291,-.215;-3.0213,1.2389,-1.5839;1.8532,-2.4633,2.2976;2.2808,-3.0313,2.9466;2.4468,1.8378,-.1274;1.4958,-3.0719,1.6079;2.8445,2.4717,1.2384; 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 1468.1177151637 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 3.100e-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:2.4921,1.6681,.8435;-1.8489,.2067,-3.522;-2.341,2.5612,-.1625;-.3472,-.6662,-.9137;.5798,-.8619,-1.1965;2.2423,1.8923,-1.8257;2.9016,2.4345,-2.27;-.2566,-.0404,-.157;1.3653,2.3148,-2.0195;-1.6965,.7327,-2.731;-1.1832,.1574,-2.1099;-1.5426,3.0418,.1776;-1.8748,3.7856,.6896;-.1393,2.988,-2.3112;-.5349,3.1754,-1.4417;-.6605,2.2258,-2.6304;-.5903,-1.2396,2.9065;-.4899,-.3992,2.424;.2837,-1.6641,2.8154;-3.7428,-.4968,.9955;-3.3418,-.0848,1.7673;-3.1328,-1.224,.7828;2.2209,-.9671,-1.7011;2.7127,-1.0512,-.8541;2.293,-.0197,-1.9107;.7645,-3.9749,.3314;-.1373,-3.6128,.4138;1.1207,-3.5353,-.4481;-1.6542,-2.487,.6508;-1.2171,-1.8925,.0016;-1.3369,-2.1348,1.5109;3.5446,-.9439,.7144;3.2847,-.0206,.8788;2.9817,-1.4715,1.314;-.1267,.9904,1.2532;-.6561,1.7688,.9738;.8104,1.2735,1.1936;-3.5438,1.5837,-.8347;-3.618,.8291,-.215;-3.0213,1.2389,-1.5839;1.8532,-2.4633,2.2976;2.2808,-3.0313,2.9466;2.4468,1.8378,-.1274;1.4958,-3.0719,1.6079;2.8445,2.4717,1.2384; 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 3193 GEPOL Volume 1719.4420 GEPOL Surface-area 1323.1857 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34601927 1468.11771516 -2612.46373444 -4505.03848210 1892.57474767 -0.10190947 -2281.41170647 1137.06568720 2.00640274 74.999865075962 74.999865075962 149.999730151924 -75.158255470291 -6.713751956748 -81.872007427039 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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1.6402 0.8129 0.8305 1.5913 0.8173 0.8182 1.6477 0.8081 0.8080 1.5967 0.8207 0.8163 1.6962 0.7640 0.7959 0.8036 0.7641 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.1150 0.1433 0.6352 0.7616 0.7636 0.6220 0.1831 0.6359 0.6420 0.1636 0.1411 0.1761 0.7633 0.6203 0.1054 0.1544 0.1623 0.1802 0.6261 0.1283 0.1278 0.7634 0.1113 0.1483 0.7037 0.6860 0.7000 0.6947 0.1538 0.1127 0.1252 0.7712 0.6979 0.1414 0.1199 0.6687 0.7073 0.1609 0.6866 0.7669 0.1642 0.1277 0.6654 0.6723 0.7014 0.6851 0.1335 0.6554 0.6615 0.6794 0.6882 0.7628 0.6356 0 32 0 36 0 42 0 44 1 9 2 11 2 37 3 4 3 7 3 10 3 29 4 22 5 6 5 8 5 24 5 42 7 34 8 13 9 10 9 15 9 39 11 12 11 14 11 35 13 14 13 15 16 17 16 18 16 30 17 34 18 40 19 20 19 21 19 38 21 28 22 23 22 24 23 31 25 26 25 27 25 43 26 28 28 29 28 30 31 32 31 33 33 40 34 35 34 36 37 38 37 39 40 41 40 43 -0.021152290 -1144.219285770452 1.89928 0.19648 2.09576 2.37144 0.27935 2.65079 0.16995 -0.08162 0.08833 3.38034 8.59214 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:2.4938,1.6669,.8421;-1.8454,.2088,-3.5228;-2.3439,2.5543,-.1553;-.3478,-.6667,-.9136;.579,-.8622,-1.1957;2.2426,1.8931,-1.8271;2.9021,2.4356,-2.2708;-.257,-.041,-.157;1.3655,2.3157,-2.0198;-1.6958,.7343,-2.731;-1.1819,.1595,-2.11;-1.546,3.0417,.176;-1.8787,3.7843,.6895;-.1392,2.9904,-2.3105;-.5353,3.1777,-1.4412;-.6606,2.2283,-2.6294;-.5897,-1.239,2.9071;-.4886,-.3983,2.4251;.284,-1.6637,2.8169;-3.7409,-.4957,.9946;-3.3432,-.0806,1.7661;-3.131,-1.2241,.785;2.2226,-.9668,-1.7011;2.7152,-1.0517,-.8548;2.294,-.0192,-1.9105;.7636,-3.9767,.3325;-.1382,-3.6151,.4153;1.1181,-3.5365,-.4475;-1.6555,-2.4892,.6515;-1.2192,-1.8933,.0025;-1.3383,-2.1355,1.511;3.5471,-.945,.7155;3.2866,-.0216,.8788;2.9838,-1.4726,1.3148;-.1268,.9918,1.2528;-.6553,1.7705,.9723;.8106,1.2742,1.193;-3.5468,1.5842,-.8382;-3.6256,.8303,-.2183;-3.0235,1.2365,-1.5854;1.8542,-2.4633,2.298;2.2819,-3.0325,2.9461;2.4492,1.837,-.1288;1.4972,-3.0717,1.6078;2.8473,2.4699,1.2376; 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 1467.7334401276 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 3.103e-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 0.076 sec Total time needed 0.091 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:2.4938,1.6669,.8421;-1.8454,.2088,-3.5228;-2.3439,2.5543,-.1553;-.3478,-.6667,-.9136;.579,-.8622,-1.1957;2.2426,1.8931,-1.8271;2.9021,2.4356,-2.2708;-.257,-.041,-.157;1.3655,2.3157,-2.0198;-1.6958,.7343,-2.731;-1.1819,.1595,-2.11;-1.546,3.0417,.176;-1.8787,3.7843,.6895;-.1392,2.9904,-2.3105;-.5353,3.1777,-1.4412;-.6606,2.2283,-2.6294;-.5897,-1.239,2.9071;-.4886,-.3983,2.4251;.284,-1.6637,2.8169;-3.7409,-.4957,.9946;-3.3432,-.0806,1.7661;-3.131,-1.2241,.785;2.2226,-.9668,-1.7011;2.7152,-1.0517,-.8548;2.294,-.0192,-1.9105;.7636,-3.9767,.3325;-.1382,-3.6151,.4153;1.1181,-3.5365,-.4475;-1.6555,-2.4892,.6515;-1.2192,-1.8933,.0025;-1.3383,-2.1355,1.511;3.5471,-.945,.7155;3.2866,-.0216,.8788;2.9838,-1.4726,1.3148;-.1268,.9918,1.2528;-.6553,1.7705,.9723;.8106,1.2742,1.193;-3.5468,1.5842,-.8382;-3.6256,.8303,-.2183;-3.0235,1.2365,-1.5854;1.8542,-2.4633,2.298;2.2819,-3.0325,2.9461;2.4492,1.837,-.1288;1.4972,-3.0717,1.6078;2.8473,2.4699,1.2376; 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 3199 GEPOL Volume 1719.7313 GEPOL Surface-area 1323.5790 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34607834 1467.73344013 -2612.07951847 -4504.27510364 1892.19558517 -0.10190745 -2281.41214876 1137.06607042 2.00640245 74.999863803353 74.999863803353 149.999727606706 -75.157711345845 -6.713583515636 -81.871294861481 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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23 31 25 26 25 27 25 43 26 28 28 29 28 30 31 32 31 33 33 40 34 35 34 36 37 38 37 39 40 41 40 43 -0.021139675 -1144.219429679880 1.89599 0.19428 2.09027 2.36650 0.27857 2.64506 0.18066 -0.08155 0.09911 3.37275 8.57284 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:2.4943,1.6666,.8422;-1.8469,.2094,-3.5222;-2.3462,2.5573,-.1591;-.3478,-.6672,-.9134;.5789,-.8629,-1.1958;2.2427,1.8934,-1.8269;2.9022,2.4353,-2.2713;-.2569,-.0412,-.157;1.3658,2.3159,-2.0205;-1.6948,.7352,-2.731;-1.1814,.1595,-2.1103;-1.5476,3.0397,.1775;-1.8794,3.7835,.6897;-.1391,2.9911,-2.3094;-.5347,3.1777,-1.4397;-.6607,2.2294,-2.629;-.5893,-1.239,2.9067;-.4882,-.398,2.4256;.2846,-1.6634,2.8164;-3.7408,-.4944,.9954;-3.3402,-.0829,1.7677;-3.133,-1.2233,.7824;2.2229,-.9666,-1.7008;2.7154,-1.0499,-.8545;2.294,-.0194,-1.9114;.7629,-3.9773,.3334;-.139,-3.6153,.4156;1.1185,-3.5376,-.4463;-1.6562,-2.4876,.6517;-1.2184,-1.8926,.0038;-1.3395,-2.1358,1.5121;3.5479,-.9452,.7155;3.2875,-.0219,.8793;2.9845,-1.4729,1.3145;-.1264,.9912,1.2524;-.6564,1.7694,.9732;.8105,1.2746,1.1926;-3.5479,1.5838,-.8392;-3.6237,.8294,-.2194;-3.0252,1.2377,-1.5876;1.8547,-2.4638,2.2975;2.2819,-3.032,2.9465;2.4496,1.8359,-.1289;1.498,-3.0728,1.6081;2.8475,2.47,1.2368; 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 1467.7321955081 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 3.104e-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:2.4943,1.6666,.8422;-1.8469,.2094,-3.5222;-2.3462,2.5573,-.1591;-.3478,-.6672,-.9134;.5789,-.8629,-1.1958;2.2427,1.8934,-1.8269;2.9022,2.4353,-2.2713;-.2569,-.0412,-.157;1.3658,2.3159,-2.0205;-1.6948,.7352,-2.731;-1.1814,.1595,-2.1103;-1.5476,3.0397,.1775;-1.8794,3.7835,.6897;-.1391,2.9911,-2.3094;-.5347,3.1777,-1.4397;-.6607,2.2294,-2.629;-.5893,-1.239,2.9067;-.4882,-.398,2.4256;.2846,-1.6634,2.8164;-3.7408,-.4944,.9954;-3.3402,-.0829,1.7677;-3.133,-1.2233,.7824;2.2229,-.9666,-1.7008;2.7154,-1.0499,-.8545;2.294,-.0194,-1.9114;.7629,-3.9773,.3334;-.139,-3.6153,.4156;1.1185,-3.5376,-.4463;-1.6562,-2.4876,.6517;-1.2184,-1.8926,.0038;-1.3395,-2.1358,1.5121;3.5479,-.9452,.7155;3.2875,-.0219,.8793;2.9845,-1.4729,1.3145;-.1264,.9912,1.2524;-.6564,1.7694,.9732;.8105,1.2746,1.1926;-3.5479,1.5838,-.8392;-3.6237,.8294,-.2194;-3.0252,1.2377,-1.5876;1.8547,-2.4638,2.2975;2.2819,-3.032,2.9465;2.4496,1.8359,-.1289;1.498,-3.0728,1.6081;2.8475,2.47,1.2368; 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 3194 GEPOL Volume 1719.6626 GEPOL Surface-area 1323.5703 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34608364 1467.73219551 -2612.07827915 -4504.28190708 1892.20362793 -0.10177304 -2281.41652837 1137.07044473 2.00639858 74.999862325924 74.999862325924 149.999724651848 -75.158192456467 -6.713610236607 -81.871802693074 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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23 31 25 26 25 27 25 43 26 28 28 29 28 30 31 32 31 33 33 40 34 35 34 36 37 38 37 39 40 41 40 43 -0.021138165 -1144.219450459480 1.89593 0.19328 2.08920 2.36638 0.27849 2.64487 0.17309 -0.08163 0.09146 3.37171 8.57021 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:2.4956,1.6653,.8412;-1.843,.2117,-3.5236;-2.3483,2.5568,-.1611;-.348,-.6678,-.9129;.5786,-.8633,-1.1956;2.2429,1.894,-1.8278;2.9025,2.4362,-2.2715;-.2571,-.0418,-.1566;1.3665,2.3185,-2.0189;-1.6943,.7362,-2.7308;-1.1821,.1601,-2.1098;-1.5505,3.0389,.1777;-1.8837,3.7809,.6916;-.1391,2.9925,-2.3084;-.5356,3.1797,-1.4393;-.6598,2.23,-2.6277;-.5881,-1.238,2.9083;-.4882,-.3982,2.4247;.2855,-1.6629,2.8166;-3.7415,-.4949,.9949;-3.3423,-.0783,1.7655;-3.1311,-1.2224,.7855;2.2235,-.9663,-1.7014;2.7155,-1.0511,-.855;2.2946,-.0188,-1.9102;.7627,-3.9784,.3341;-.1395,-3.6173,.4179;1.1167,-3.5382,-.446;-1.656,-2.4874,.6536;-1.22,-1.893,.0043;-1.3383,-2.1348,1.5131;3.5495,-.9464,.7151;3.2894,-.0231,.8784;2.986,-1.4735,1.3145;-.1262,.9917,1.2519;-.656,1.7697,.9719;.8109,1.2741,1.192;-3.5506,1.5829,-.8412;-3.6257,.8284,-.2214;-3.0266,1.2379,-1.5891;1.8559,-2.4645,2.2974;2.2835,-3.0332,2.9456;2.4496,1.8359,-.1295;1.497,-3.0729,1.609;2.8497,2.4679,1.2363; 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 1467.5067747022 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 3.105e-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:2.4956,1.6653,.8412;-1.843,.2117,-3.5236;-2.3483,2.5568,-.1611;-.348,-.6678,-.9129;.5786,-.8633,-1.1956;2.2429,1.894,-1.8278;2.9025,2.4362,-2.2715;-.2571,-.0418,-.1566;1.3665,2.3185,-2.0189;-1.6943,.7362,-2.7308;-1.1821,.1601,-2.1098;-1.5505,3.0389,.1777;-1.8837,3.7809,.6916;-.1391,2.9925,-2.3084;-.5356,3.1797,-1.4393;-.6598,2.23,-2.6277;-.5881,-1.238,2.9083;-.4882,-.3982,2.4247;.2855,-1.6629,2.8166;-3.7415,-.4949,.9949;-3.3423,-.0783,1.7655;-3.1311,-1.2224,.7855;2.2235,-.9663,-1.7014;2.7155,-1.0511,-.855;2.2946,-.0188,-1.9102;.7627,-3.9784,.3341;-.1395,-3.6173,.4179;1.1167,-3.5382,-.446;-1.656,-2.4874,.6536;-1.22,-1.893,.0043;-1.3383,-2.1348,1.5131;3.5495,-.9464,.7151;3.2894,-.0231,.8784;2.986,-1.4735,1.3145;-.1262,.9917,1.2519;-.656,1.7697,.9719;.8109,1.2741,1.192;-3.5506,1.5829,-.8412;-3.6257,.8284,-.2214;-3.0266,1.2379,-1.5891;1.8559,-2.4645,2.2974;2.2835,-3.0332,2.9456;2.4496,1.8359,-.1295;1.497,-3.0729,1.609;2.8497,2.4679,1.2363; 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 3197 GEPOL Volume 1719.7560 GEPOL Surface-area 1323.6836 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34598337 1467.50677470 -2611.85275807 -4503.81876985 1891.96601178 -0.10193474 -2281.41607172 1137.07008835 2.00639881 74.999864086081 74.999864086081 149.999728172161 -75.158348020789 -6.713538865486 -81.871886886275 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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1.6403 0.8129 0.8304 1.5910 0.8174 0.8182 1.6476 0.8080 0.8081 1.5971 0.8206 0.8163 1.6961 0.7640 0.7960 0.8037 0.7642 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1150 0.1430 0.6354 0.7617 0.7636 0.6223 0.1831 0.6369 0.6422 0.1634 0.1408 0.1753 0.7633 0.6206 0.1053 0.1543 0.1622 0.1800 0.6265 0.1283 0.1276 0.7634 0.1109 0.1482 0.7041 0.6860 0.7002 0.6951 0.1534 0.1125 0.1248 0.7712 0.6977 0.1411 0.1201 0.6693 0.7074 0.1605 0.6871 0.7670 0.1640 0.1271 0.6657 0.6725 0.7015 0.6853 0.1334 0.6554 0.6618 0.6796 0.6885 0.7629 0.6360 0 32 0 36 0 42 0 44 1 9 2 11 2 37 3 4 3 7 3 10 3 29 4 22 5 6 5 8 5 24 5 42 7 34 8 13 9 10 9 15 9 39 11 12 11 14 11 35 13 14 13 15 16 17 16 18 16 30 17 34 18 40 19 20 19 21 19 38 21 28 22 23 22 24 23 31 25 26 25 27 25 43 26 28 28 29 28 30 31 32 31 33 33 40 34 35 34 36 37 38 37 39 40 41 40 43 -0.021132519 -1144.219396275726 1.89535 0.19230 2.08765 2.37130 0.27836 2.64966 0.17359 -0.08207 0.09152 3.37452 8.57734 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:2.4961,1.6648,.8408;-1.8411,.2127,-3.524;-2.35,2.5549,-.1602;-.3481,-.6677,-.913;.5785,-.8631,-1.1953;2.2435,1.8948,-1.8279;2.9025,2.4376,-2.2717;-.2573,-.0419,-.1564;1.3663,2.3171,-2.0205;-1.6939,.7372,-2.731;-1.1808,.1618,-2.11;-1.5526,3.0383,.1778;-1.8864,3.7801,.6916;-.1391,2.9937,-2.3074;-.5351,3.1798,-1.4379;-.6605,2.232,-2.6275;-.5878,-1.2379,2.9079;-.4863,-.3973,2.4262;.2858,-1.6629,2.8179;-3.7416,-.4933,.9946;-3.3424,-.0768,1.7649;-3.1321,-1.222,.7861;2.2239,-.9663,-1.7015;2.7169,-1.0514,-.8557;2.2946,-.0187,-1.9102;.7612,-3.9791,.3353;-.1403,-3.6166,.4181;1.1162,-3.5403,-.4452;-1.6575,-2.487,.6544;-1.2183,-1.895,.0048;-1.3384,-2.1354,1.5138;3.5509,-.9469,.7152;3.2897,-.0238,.8784;2.9875,-1.4747,1.3141;-.1262,.9921,1.2517;-.6571,1.7692,.9715;.8105,1.2755,1.191;-3.5526,1.5827,-.843;-3.628,.829,-.2225;-3.0275,1.2369,-1.5898;1.8564,-2.4646,2.2978;2.2841,-3.0339,2.9456;2.4514,1.8352,-.13;1.4983,-3.0726,1.6083;2.851,2.4671,1.2361; 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 1467.3326574506 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 3.107e-02 Time for diagonalization 0.017 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.032 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:2.4961,1.6648,.8408;-1.8411,.2127,-3.524;-2.35,2.5549,-.1602;-.3481,-.6677,-.913;.5785,-.8631,-1.1953;2.2435,1.8948,-1.8279;2.9025,2.4376,-2.2717;-.2573,-.0419,-.1564;1.3663,2.3171,-2.0205;-1.6939,.7372,-2.731;-1.1808,.1618,-2.11;-1.5526,3.0383,.1778;-1.8864,3.7801,.6916;-.1391,2.9937,-2.3074;-.5351,3.1798,-1.4379;-.6605,2.232,-2.6275;-.5878,-1.2379,2.9079;-.4863,-.3973,2.4262;.2858,-1.6629,2.8179;-3.7416,-.4933,.9946;-3.3424,-.0768,1.7649;-3.1321,-1.222,.7861;2.2239,-.9663,-1.7015;2.7169,-1.0514,-.8557;2.2946,-.0187,-1.9102;.7612,-3.9791,.3353;-.1403,-3.6166,.4181;1.1162,-3.5403,-.4452;-1.6575,-2.487,.6544;-1.2183,-1.895,.0048;-1.3384,-2.1354,1.5138;3.5509,-.9469,.7152;3.2897,-.0238,.8784;2.9875,-1.4747,1.3141;-.1262,.9921,1.2517;-.6571,1.7692,.9715;.8105,1.2755,1.191;-3.5526,1.5827,-.843;-3.628,.829,-.2225;-3.0275,1.2369,-1.5898;1.8564,-2.4646,2.2978;2.2841,-3.0339,2.9456;2.4514,1.8352,-.13;1.4983,-3.0726,1.6083;2.851,2.4671,1.2361; 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 3195 GEPOL Volume 1719.9265 GEPOL Surface-area 1323.8589 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34596242 1467.33265745 -2611.67861987 -4503.47416808 1891.79554821 -0.10190686 -2281.41496155 1137.06899913 2.00639976 74.999860379369 74.999860379369 149.999720758738 -75.158168460840 -6.713469645620 -81.871638106460 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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23 31 25 26 25 27 25 43 26 28 28 29 28 30 31 32 31 33 33 40 34 35 34 36 37 38 37 39 40 41 40 43 -0.021126674 -1144.219410076358 1.90324 0.19258 2.09582 2.36498 0.27772 2.64269 0.17334 -0.08209 0.09126 3.37411 8.57630 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:2.4961,1.6648,.8408;-1.8411,.2127,-3.524;-2.35,2.5549,-.1602;-.3481,-.6677,-.913;.5785,-.8631,-1.1953;2.2435,1.8948,-1.8279;2.9025,2.4376,-2.2717;-.2573,-.0419,-.1564;1.3663,2.3171,-2.0205;-1.6939,.7372,-2.731;-1.1808,.1618,-2.11;-1.5526,3.0383,.1778;-1.8864,3.7801,.6916;-.1391,2.9937,-2.3074;-.5351,3.1798,-1.4379;-.6605,2.232,-2.6275;-.5878,-1.2379,2.9079;-.4863,-.3973,2.4262;.2858,-1.6629,2.8179;-3.7416,-.4933,.9946;-3.3424,-.0768,1.7649;-3.1321,-1.222,.7861;2.2239,-.9663,-1.7015;2.7169,-1.0514,-.8557;2.2946,-.0187,-1.9102;.7612,-3.9791,.3353;-.1403,-3.6166,.4181;1.1162,-3.5403,-.4452;-1.6575,-2.487,.6544;-1.2183,-1.895,.0048;-1.3384,-2.1354,1.5138;3.5509,-.9469,.7152;3.2897,-.0238,.8784;2.9875,-1.4747,1.3141;-.1262,.9921,1.2517;-.6571,1.7692,.9715;.8105,1.2755,1.191;-3.5526,1.5827,-.843;-3.628,.829,-.2225;-3.0275,1.2369,-1.5898;1.8564,-2.4646,2.2978;2.2841,-3.0339,2.9456;2.4514,1.8352,-.13;1.4983,-3.0726,1.6083;2.851,2.4671,1.2361; 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 1467.3326574506 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 3.107e-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:2.4961,1.6648,.8408;-1.8411,.2127,-3.524;-2.35,2.5549,-.1602;-.3481,-.6677,-.913;.5785,-.8631,-1.1953;2.2435,1.8948,-1.8279;2.9025,2.4376,-2.2717;-.2573,-.0419,-.1564;1.3663,2.3171,-2.0205;-1.6939,.7372,-2.731;-1.1808,.1618,-2.11;-1.5526,3.0383,.1778;-1.8864,3.7801,.6916;-.1391,2.9937,-2.3074;-.5351,3.1798,-1.4379;-.6605,2.232,-2.6275;-.5878,-1.2379,2.9079;-.4863,-.3973,2.4262;.2858,-1.6629,2.8179;-3.7416,-.4933,.9946;-3.3424,-.0768,1.7649;-3.1321,-1.222,.7861;2.2239,-.9663,-1.7015;2.7169,-1.0514,-.8557;2.2946,-.0187,-1.9102;.7612,-3.9791,.3353;-.1403,-3.6166,.4181;1.1162,-3.5403,-.4452;-1.6575,-2.487,.6544;-1.2183,-1.895,.0048;-1.3384,-2.1354,1.5138;3.5509,-.9469,.7152;3.2897,-.0238,.8784;2.9875,-1.4747,1.3141;-.1262,.9921,1.2517;-.6571,1.7692,.9715;.8105,1.2755,1.191;-3.5526,1.5827,-.843;-3.628,.829,-.2225;-3.0275,1.2369,-1.5898;1.8564,-2.4646,2.2978;2.2841,-3.0339,2.9456;2.4514,1.8352,-.13;1.4983,-3.0726,1.6083;2.851,2.4671,1.2361; 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 3195 GEPOL Volume 1719.9265 GEPOL Surface-area 1323.8589 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34596372 1467.33265745 -2611.67862117 -4503.47429648 1891.79567531 -0.10190745 -2281.41518840 1137.06922468 2.00639956 74.999860371648 74.999860371648 149.999720743295 -75.158191093749 -6.713468971417 -81.871660065167 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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