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:2.3393,.8585,-2.2324;-1.748,.3107,2.5187;-1.1248,2.2726,-1.5943;1.5546,-2.1766,3.5622;2.2398,-2.6745,3.1054;-.4851,-2.8225,-.3005;-1.2902,-2.3311,-.5644;1.5943,-1.2794,3.1638;-.5823,-2.9631,.6604;-1.1786,1.1133,2.4047;-1.5398,1.789,2.9865;-1.0749,2.8188,-2.4097;-.3233,3.401,-2.2597;-1.13,1.0612,-.3461;-.3094,.5266,-.4113;-1.2216,1.2387,.6119;-1.6722,-1.3075,-3.7362;-1.0845,-2.0626,-3.6394;-1.0717,-.5367,-3.8008;1.0856,-.6198,-.2874;1.2567,-.4045,.655;.5786,-1.4659,-.2982;-2.6096,-1.2215,-1.1377;-2.3522,-1.244,-2.0822;-2.2055,-.3994,-.8082;1.898,2.9974,-.6108;2.0802,2.2588,-1.2386;.9773,2.8697,-.3607;-.726,-3.0346,2.4626;-.9546,-3.8881,2.8434;.1185,-2.7544,2.8989;1.4295,.2069,2.3044;2.0556,.9568,2.1602;.5435,.601,2.4328;-2.6493,-1.1129,2.5117;-1.9757,-1.8273,2.5407;-2.9866,-1.1413,1.6105;.0369,.8599,-3.877;.1632,1.1586,-4.7832;-.403,1.6115,-3.4091;3.1088,2.2287,1.7093;3.9188,1.7855,1.4387;2.0052,.2314,-1.5617;2.7023,2.5302,.8654;1.6146,.8936,-2.8834; 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 1439.1026683690 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 3.160e-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:2.3393,.8585,-2.2324;-1.748,.3107,2.5187;-1.1248,2.2726,-1.5943;1.5546,-2.1766,3.5622;2.2398,-2.6745,3.1054;-.4851,-2.8225,-.3005;-1.2902,-2.3311,-.5644;1.5943,-1.2794,3.1638;-.5823,-2.9631,.6604;-1.1786,1.1133,2.4047;-1.5398,1.789,2.9865;-1.0749,2.8188,-2.4097;-.3233,3.401,-2.2597;-1.13,1.0612,-.3461;-.3094,.5266,-.4113;-1.2216,1.2387,.6119;-1.6722,-1.3075,-3.7362;-1.0845,-2.0626,-3.6394;-1.0717,-.5367,-3.8008;1.0856,-.6198,-.2874;1.2567,-.4045,.655;.5786,-1.4659,-.2982;-2.6096,-1.2215,-1.1377;-2.3522,-1.244,-2.0822;-2.2055,-.3994,-.8082;1.898,2.9974,-.6108;2.0802,2.2588,-1.2386;.9773,2.8697,-.3607;-.726,-3.0346,2.4626;-.9546,-3.8881,2.8434;.1185,-2.7544,2.8989;1.4295,.2069,2.3044;2.0556,.9568,2.1602;.5435,.601,2.4328;-2.6493,-1.1129,2.5117;-1.9757,-1.8273,2.5407;-2.9866,-1.1413,1.6105;.0369,.8599,-3.877;.1632,1.1586,-4.7832;-.403,1.6115,-3.4091;3.1088,2.2287,1.7093;3.9188,1.7855,1.4387;2.0052,.2314,-1.5617;2.7023,2.5302,.8654;1.6146,.8936,-2.8834; 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 1726.9457 GEPOL Surface-area 1352.3650 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.33784309 1439.10266837 -2583.44051146 -4446.92011560 1863.47960414 -0.11004813 -2281.45078670 1137.11294361 2.00635372 74.999940744380 74.999940744380 149.999881488759 -75.166524137691 -6.711394917858 -81.877919055549 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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0.457429 -0.926852 0.457267 0.465444 -0.913709 0.457432 0.461096 -0.946172 0.458401 0.457213 -0.949204 0.449131 0.446520 -0.917084 0.454898 0.450664 -0.898693 0.470914 0.473296 -0.938389 0.468113 0.466335 -0.913513 0.468480 0.457525 -0.895813 0.468782 0.469476 -0.913400 0.459572 0.457582 0.460189 0.449254 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 8.9437 0.5267 0.5287 8.9113 0.5383 8.9509 0.5566 0.5287 0.5452 8.9003 0.5290 8.9127 0.5426 8.9269 0.5427 0.5346 8.9137 0.5426 0.5389 8.9462 0.5416 0.5428 8.9492 0.5509 0.5535 8.9171 0.5451 0.5493 8.8987 0.5291 0.5267 8.9384 0.5319 0.5337 8.9135 0.5315 0.5425 8.8958 0.5312 0.5305 8.9134 0.5404 0.5424 0.5398 0.5507 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 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1.6921 0.7628 0.8022 1.6510 0.8093 0.8037 1.6348 0.8042 0.7807 1.6927 0.7648 0.8045 1.6314 0.7727 0.8126 0.8151 0.8213 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1711 0.6872 0.6981 0.6243 0.1729 0.6616 0.1358 0.7720 0.6603 0.1781 0.6763 0.6881 0.1781 0.1544 0.1394 0.1266 0.7611 0.1346 0.1320 0.7655 0.1724 0.6566 0.6698 0.1246 0.1509 0.7753 0.6741 0.1464 0.1370 0.6568 0.6407 0.1240 0.1525 0.6794 0.6961 0.6523 0.7625 0.1575 0.7610 0.6219 0.1420 0.6362 0.6665 0.1702 0.6613 0.7669 0.7638 0.6291 0.1233 0.7741 0.6568 0 26 0 42 0 44 1 9 1 34 2 11 2 13 3 4 3 7 3 30 5 6 5 8 5 21 6 22 7 31 8 28 9 10 9 15 9 33 11 12 11 39 13 14 13 15 13 24 14 19 16 17 16 18 16 23 18 37 19 20 19 21 19 42 20 31 22 23 22 24 25 26 25 27 25 43 28 29 28 30 28 35 31 32 31 33 32 40 34 35 34 36 37 38 37 39 37 44 40 41 40 43 -0.020369004 -1144.217046100221 0.68388 -0.03736 0.64652 -0.19596 0.12733 -0.06863 0.63524 0.46504 1.10028 1.27801 3.24844 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:2.3374,.8587,-2.232;-1.7518,.3144,2.5144;-1.127,2.2712,-1.5946;1.5545,-2.1758,3.5637;2.2402,-2.6742,3.1079;-.4856,-2.8226,-.3;-1.2909,-2.3311,-.5647;1.5946,-1.2792,3.164;-.5832,-2.9635,.6612;-1.1772,1.1138,2.4043;-1.5377,1.7907,2.9853;-1.0766,2.818,-2.4094;-.3251,3.4003,-2.2586;-1.1297,1.0596,-.3463;-.3089,.5246,-.4129;-1.2193,1.2385,.6119;-1.6714,-1.307,-3.7378;-1.0818,-2.061,-3.642;-1.0719,-.5351,-3.8023;1.0861,-.6203,-.2879;1.2591,-.4051,.6541;.5786,-1.4666,-.2973;-2.61,-1.2225,-1.1382;-2.3518,-1.2438,-2.0835;-2.2055,-.4005,-.8071;1.8972,2.9972,-.6082;2.0806,2.2596,-1.2369;.9768,2.8663,-.3584;-.7261,-3.0333,2.4631;-.955,-3.887,2.8439;.1185,-2.7538,2.8995;1.4294,.2065,2.3042;2.0563,.956,2.1601;.5434,.6013,2.4314;-2.6486,-1.1121,2.5116;-1.9747,-1.8262,2.5419;-2.9851,-1.143,1.6101;.0374,.8607,-3.8768;.162,1.1601,-4.7832;-.4033,1.6115,-3.4085;3.1102,2.2273,1.7093;3.9197,1.7836,1.4378;2.0029,.2309,-1.562;2.703,2.5314,.8662;1.6127,.8944,-2.8832; 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 1439.1586869251 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 3.160e-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:2.3374,.8587,-2.232;-1.7518,.3144,2.5144;-1.127,2.2712,-1.5946;1.5545,-2.1758,3.5637;2.2402,-2.6742,3.1079;-.4856,-2.8226,-.3;-1.2909,-2.3311,-.5647;1.5946,-1.2792,3.164;-.5832,-2.9635,.6612;-1.1772,1.1138,2.4043;-1.5377,1.7907,2.9853;-1.0766,2.818,-2.4094;-.3251,3.4003,-2.2586;-1.1297,1.0596,-.3463;-.3089,.5246,-.4129;-1.2193,1.2385,.6119;-1.6714,-1.307,-3.7378;-1.0818,-2.061,-3.642;-1.0719,-.5351,-3.8023;1.0861,-.6203,-.2879;1.2591,-.4051,.6541;.5786,-1.4666,-.2973;-2.61,-1.2225,-1.1382;-2.3518,-1.2438,-2.0835;-2.2055,-.4005,-.8071;1.8972,2.9972,-.6082;2.0806,2.2596,-1.2369;.9768,2.8663,-.3584;-.7261,-3.0333,2.4631;-.955,-3.887,2.8439;.1185,-2.7538,2.8995;1.4294,.2065,2.3042;2.0563,.956,2.1601;.5434,.6013,2.4314;-2.6486,-1.1121,2.5116;-1.9747,-1.8262,2.5419;-2.9851,-1.143,1.6101;.0374,.8607,-3.8768;.162,1.1601,-4.7832;-.4033,1.6115,-3.4085;3.1102,2.2273,1.7093;3.9197,1.7836,1.4378;2.0029,.2309,-1.562;2.703,2.5314,.8662;1.6127,.8944,-2.8832; 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 1727.0376 GEPOL Surface-area 1352.2935 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.33793192 1439.15868693 -2583.49661884 -4447.03628862 1863.53966978 -0.11008325 -2281.43998391 1137.10205199 2.00636344 74.999943038135 74.999943038135 149.999886076270 -75.165117873743 -6.711365411103 -81.876483284846 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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0.457444 -0.926944 0.457338 0.465476 -0.913684 0.457425 0.461099 -0.946054 0.458402 0.457246 -0.949136 0.449082 0.446542 -0.916950 0.454879 0.450641 -0.898605 0.470952 0.473293 -0.938505 0.468064 0.466385 -0.913533 0.468451 0.457507 -0.895760 0.468826 0.469506 -0.913495 0.459551 0.457580 0.460230 0.449284 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 8.9440 0.5266 0.5288 8.9114 0.5384 8.9509 0.5566 0.5288 0.5452 8.9003 0.5290 8.9127 0.5426 8.9269 0.5427 0.5345 8.9137 0.5426 0.5389 8.9461 0.5416 0.5428 8.9491 0.5509 0.5535 8.9169 0.5451 0.5494 8.8986 0.5290 0.5267 8.9385 0.5319 0.5336 8.9135 0.5315 0.5425 8.8958 0.5312 0.5305 8.9135 0.5404 0.5424 0.5398 0.5507 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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25 27 25 43 28 29 28 30 28 35 31 32 31 33 32 40 34 35 34 36 37 38 37 39 37 44 40 41 40 43 -0.020371889 -1144.217081634710 0.68395 -0.03895 0.64500 -0.19308 0.12804 -0.06504 0.62874 0.46449 1.09323 1.27099 3.23060 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:2.3329,.8593,-2.2314;-1.745,.3152,2.5145;-1.1308,2.2676,-1.5947;1.5543,-2.1737,3.5673;2.2408,-2.6722,3.1128;-.4862,-2.823,-.2989;-1.292,-2.3314,-.5646;1.5944,-1.2775,3.1659;-.5835,-2.9637,.6627;-1.1751,1.1171,2.3997;-1.5359,1.7934,2.9815;-1.0809,2.8164,-2.4081;-.3294,3.3988,-2.2562;-1.1283,1.0543,-.3482;-.3058,.5205,-.4142;-1.2181,1.236,.6098;-1.6696,-1.3044,-3.7409;-1.0774,-2.0572,-3.6482;-1.0706,-.5316,-3.8054;1.0874,-.6224,-.2895;1.26,-.4074,.6526;.5789,-1.4688,-.2986;-2.6091,-1.2256,-1.1399;-2.3503,-1.2459,-2.0864;-2.2054,-.4028,-.808;1.8951,2.9958,-.6022;2.0782,2.26,-1.2331;.9751,2.8609,-.3521;-.7268,-3.0298,2.4643;-.9558,-3.8837,2.8453;.1174,-2.7509,2.9017;1.4294,.2065,2.3033;2.0576,.955,2.1594;.5431,.6024,2.4285;-2.6475,-1.1083,2.5114;-1.975,-1.8241,2.5421;-2.9843,-1.1418,1.61;.0378,.8632,-3.8765;.1604,1.1643,-4.7828;-.4049,1.6125,-3.4076;3.1134,2.2249,1.7089;3.9225,1.7793,1.438;1.9984,.2315,-1.5611;2.7054,2.5292,.8658;1.6075,.8952,-2.8825; 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 1439.4304514896 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 3.161e-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:2.3329,.8593,-2.2314;-1.745,.3152,2.5145;-1.1308,2.2676,-1.5947;1.5543,-2.1737,3.5673;2.2408,-2.6722,3.1128;-.4862,-2.823,-.2989;-1.292,-2.3314,-.5646;1.5944,-1.2775,3.1659;-.5835,-2.9637,.6627;-1.1751,1.1171,2.3997;-1.5359,1.7934,2.9815;-1.0809,2.8164,-2.4081;-.3294,3.3988,-2.2562;-1.1283,1.0543,-.3482;-.3058,.5205,-.4142;-1.2181,1.236,.6098;-1.6696,-1.3044,-3.7409;-1.0774,-2.0572,-3.6482;-1.0706,-.5316,-3.8054;1.0874,-.6224,-.2895;1.26,-.4074,.6526;.5789,-1.4688,-.2986;-2.6091,-1.2256,-1.1399;-2.3503,-1.2459,-2.0864;-2.2054,-.4028,-.808;1.8951,2.9958,-.6022;2.0782,2.26,-1.2331;.9751,2.8609,-.3521;-.7268,-3.0298,2.4643;-.9558,-3.8837,2.8453;.1174,-2.7509,2.9017;1.4294,.2065,2.3033;2.0576,.955,2.1594;.5431,.6024,2.4285;-2.6475,-1.1083,2.5114;-1.975,-1.8241,2.5421;-2.9843,-1.1418,1.61;.0378,.8632,-3.8765;.1604,1.1643,-4.7828;-.4049,1.6125,-3.4076;3.1134,2.2249,1.7089;3.9225,1.7793,1.438;1.9984,.2315,-1.5611;2.7054,2.5292,.8658;1.6075,.8952,-2.8825; 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 1727.0109 GEPOL Surface-area 1352.2264 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.33806643 1439.43045149 -2583.76851792 -4447.58408865 1863.81557073 -0.11016202 -2281.42737331 1137.08930688 2.00637484 74.999941299353 74.999941299353 149.999882598705 -75.163500576945 -6.711430294483 -81.874930871429 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 -0.9446 0.4735 0.4712 -0.9114 0.4616 -0.9511 0.4435 0.4712 0.4548 -0.9002 0.4712 -0.9126 0.4575 -0.9272 0.4574 0.4656 -0.9137 0.4574 0.4611 -0.9459 0.4584 0.4574 -0.9492 0.4490 0.4467 -0.9167 0.4549 0.4507 -0.8985 0.4710 0.4733 -0.9386 0.4679 0.4664 -0.9136 0.4685 0.4574 -0.8956 0.4689 0.4696 -0.9138 0.4595 0.4576 0.4604 0.4493 1.6016 0.7999 0.7998 1.6399 0.7713 1.5893 0.8325 0.8004 0.8164 1.6896 0.7637 1.6383 0.7822 1.6633 0.8179 0.8074 1.6254 0.7751 0.8115 1.6319 0.8158 0.8225 1.5875 0.8243 0.8234 1.6261 0.8240 0.7927 1.6926 0.7627 0.8023 1.6507 0.8095 0.8036 1.6348 0.8042 0.7807 1.6934 0.7647 0.8043 1.6310 0.7729 0.8126 0.8149 0.8214 1.6016 0.7999 0.7998 1.6399 0.7713 1.5893 0.8325 0.8004 0.8164 1.6896 0.7637 1.6383 0.7822 1.6633 0.8179 0.8074 1.6254 0.7751 0.8115 1.6319 0.8158 0.8225 1.5875 0.8243 0.8234 1.6261 0.8240 0.7927 1.6926 0.7627 0.8023 1.6507 0.8095 0.8036 1.6348 0.8042 0.7807 1.6934 0.7647 0.8043 1.6310 0.7729 0.8126 0.8149 0.8214 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.1710 0.6867 0.6973 0.6242 0.1729 0.6615 0.1360 0.7721 0.6601 0.1780 0.6755 0.6880 0.1786 0.1552 0.1396 0.1266 0.7609 0.1350 0.1324 0.7656 0.1727 0.6558 0.6692 0.1250 0.1513 0.7754 0.6738 0.1465 0.1372 0.6570 0.6400 0.1245 0.1524 0.6792 0.6954 0.6526 0.7625 0.1581 0.7609 0.6221 0.1423 0.6362 0.6660 0.1704 0.6611 0.7671 0.7636 0.6287 0.1240 0.7741 0.6559 0 26 0 42 0 44 1 9 1 34 2 11 2 13 3 4 3 7 3 30 5 6 5 8 5 21 6 22 7 31 8 28 9 10 9 15 9 33 11 12 11 39 13 14 13 15 13 24 14 19 16 17 16 18 16 23 18 37 19 20 19 21 19 42 20 31 22 23 22 24 25 26 25 27 25 43 28 29 28 30 28 35 31 32 31 33 32 40 34 35 34 36 37 38 37 39 37 44 40 41 40 43 -0.020383199 -1144.217087385124 0.68402 -0.04299 0.64103 -0.19822 0.13049 -0.06774 0.62994 0.46414 1.09407 1.26985 3.22769 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:2.3329,.8593,-2.2314;-1.745,.3152,2.5145;-1.1308,2.2676,-1.5947;1.5543,-2.1737,3.5673;2.2408,-2.6722,3.1128;-.4862,-2.823,-.2989;-1.292,-2.3314,-.5646;1.5944,-1.2775,3.1659;-.5835,-2.9637,.6627;-1.1751,1.1171,2.3997;-1.5359,1.7934,2.9815;-1.0809,2.8164,-2.4081;-.3294,3.3988,-2.2562;-1.1283,1.0543,-.3482;-.3058,.5205,-.4142;-1.2181,1.236,.6098;-1.6696,-1.3044,-3.7409;-1.0774,-2.0572,-3.6482;-1.0706,-.5316,-3.8054;1.0874,-.6224,-.2895;1.26,-.4074,.6526;.5789,-1.4688,-.2986;-2.6091,-1.2256,-1.1399;-2.3503,-1.2459,-2.0864;-2.2054,-.4028,-.808;1.8951,2.9958,-.6022;2.0782,2.26,-1.2331;.9751,2.8609,-.3521;-.7268,-3.0298,2.4643;-.9558,-3.8837,2.8453;.1174,-2.7509,2.9017;1.4294,.2065,2.3033;2.0576,.955,2.1594;.5431,.6024,2.4285;-2.6475,-1.1083,2.5114;-1.975,-1.8241,2.5421;-2.9843,-1.1418,1.61;.0378,.8632,-3.8765;.1604,1.1643,-4.7828;-.4049,1.6125,-3.4076;3.1134,2.2249,1.7089;3.9225,1.7793,1.438;1.9984,.2315,-1.5611;2.7054,2.5292,.8658;1.6075,.8952,-2.8825; 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 1439.4304514896 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 3.161e-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:2.3329,.8593,-2.2314;-1.745,.3152,2.5145;-1.1308,2.2676,-1.5947;1.5543,-2.1737,3.5673;2.2408,-2.6722,3.1128;-.4862,-2.823,-.2989;-1.292,-2.3314,-.5646;1.5944,-1.2775,3.1659;-.5835,-2.9637,.6627;-1.1751,1.1171,2.3997;-1.5359,1.7934,2.9815;-1.0809,2.8164,-2.4081;-.3294,3.3988,-2.2562;-1.1283,1.0543,-.3482;-.3058,.5205,-.4142;-1.2181,1.236,.6098;-1.6696,-1.3044,-3.7409;-1.0774,-2.0572,-3.6482;-1.0706,-.5316,-3.8054;1.0874,-.6224,-.2895;1.26,-.4074,.6526;.5789,-1.4688,-.2986;-2.6091,-1.2256,-1.1399;-2.3503,-1.2459,-2.0864;-2.2054,-.4028,-.808;1.8951,2.9958,-.6022;2.0782,2.26,-1.2331;.9751,2.8609,-.3521;-.7268,-3.0298,2.4643;-.9558,-3.8837,2.8453;.1174,-2.7509,2.9017;1.4294,.2065,2.3033;2.0576,.955,2.1594;.5431,.6024,2.4285;-2.6475,-1.1083,2.5114;-1.975,-1.8241,2.5421;-2.9843,-1.1418,1.61;.0378,.8632,-3.8765;.1604,1.1643,-4.7828;-.4049,1.6125,-3.4076;3.1134,2.2249,1.7089;3.9225,1.7793,1.438;1.9984,.2315,-1.5611;2.7054,2.5292,.8658;1.6075,.8952,-2.8825; 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 1727.0109 GEPOL Surface-area 1352.2264 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.33810435 1439.43045149 -2583.76855584 -4447.58621941 1863.81766357 -0.11016234 -2281.43008487 1137.09198052 2.00637250 74.999941300043 74.999941300043 149.999882600086 -75.163572730468 -6.711432828417 -81.875005558885 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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