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 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 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 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s1;s38;s1;/rC:2.9434,-.366,-.5464;-.8189,.3648,-.0206;.3172,-2.6311,-1.1269;-4.2336,-1.4471,-.8418;-3.5166,-1.7225,-.2231;2.9566,2.416,-.3098;3.0252,1.4571,-.4829;-4.2989,-2.1657,-1.4761;2.7639,2.466,.6478;-.871,.2808,.9617;-.942,1.1928,1.2876;-.0959,-3.2764,-.4943;-.1774,-4.1062,-.9745;2.1444,2.353,2.3875;2.0784,1.3892,2.4123;1.2386,2.647,2.1707;.4837,3.0241,-1.1453;.5098,3.816,-1.6921;1.4261,2.8219,-.9122;1.5948,-.585,1.7285;.7098,-.2554,1.454;1.45,-1.5366,1.924;.9735,-3.2472,2.0273;.6604,-3.3286,1.1008;.1588,-3.1881,2.5395;-.4003,3.0473,1.4667;-.8599,3.8496,1.7341;-.1591,3.1731,.525;-3.3643,.7068,-2.2191;-3.6732,1.4681,-1.716;-3.6887,-.0761,-1.7133;.9876,-1.4985,-2.1491;1.7559,-1.16,-1.6479;.3428,-.7641,-2.1043;-.7292,.6068,-1.7184;-1.6847,.6935,-1.957;-.3484,1.5061,-1.6809;-2.2629,-2.1418,.8751;-1.5781,-2.5981,.3504;2.4724,-.4855,.321;-1.8751,-1.2659,1.0506;3.7904,-.8115,-.4449; 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 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1283.8330023453 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 3.059e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.026 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" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s1;s38;s1;/rC:2.9434,-.366,-.5464;-.8189,.3648,-.0206;.3172,-2.6311,-1.1269;-4.2336,-1.4471,-.8418;-3.5166,-1.7225,-.2231;2.9566,2.416,-.3098;3.0252,1.4571,-.4829;-4.2989,-2.1657,-1.4761;2.7639,2.466,.6478;-.871,.2808,.9617;-.942,1.1928,1.2876;-.0959,-3.2764,-.4943;-.1774,-4.1062,-.9745;2.1444,2.353,2.3875;2.0784,1.3892,2.4123;1.2386,2.647,2.1707;.4837,3.0241,-1.1453;.5098,3.816,-1.6921;1.4261,2.8219,-.9122;1.5948,-.585,1.7285;.7098,-.2554,1.454;1.45,-1.5366,1.924;.9735,-3.2472,2.0273;.6604,-3.3286,1.1008;.1588,-3.1881,2.5395;-.4003,3.0473,1.4667;-.8599,3.8496,1.7341;-.1591,3.1731,.525;-3.3643,.7068,-2.2191;-3.6732,1.4681,-1.716;-3.6887,-.0761,-1.7133;.9876,-1.4985,-2.1491;1.7559,-1.16,-1.6479;.3428,-.7641,-2.1043;-.7292,.6068,-1.7184;-1.6847,.6935,-1.957;-.3484,1.5061,-1.6809;-2.2629,-2.1418,.8751;-1.5781,-2.5981,.3504;2.4724,-.4855,.321;-1.8751,-1.2659,1.0506;3.7904,-.8115,-.4449; 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 3000 GEPOL Volume 1604.5720 GEPOL Surface-area 1240.5030 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.05014663 1283.83300235 -2351.88314897 -4032.79445967 1680.91131069 -0.09387063 -2129.32794734 1061.27780072 2.00638131 69.999953946902 69.999953946902 139.999907893804 -70.153035027275 -6.265347186732 -76.418382214007 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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23.8417 23.9211 24.4717 24.7512 24.7921 25.0363 25.3851 25.4238 25.5742 25.9399 26.0387 26.4854 26.5901 26.7015 26.9580 27.0351 27.4222 27.4525 27.7267 27.8839 28.0012 28.0473 28.6256 28.7548 28.8401 29.1763 29.5792 29.7880 30.0875 30.3850 30.6325 30.8895 31.1453 31.2190 31.6385 31.8216 32.0698 32.2718 32.3221 32.5236 32.6696 32.8048 33.2898 33.3757 33.6549 33.7335 34.0167 34.2551 34.6117 34.7277 35.3292 36.0212 36.6581 37.0171 37.8883 38.4194 38.7117 39.2727 39.6716 40.2355 40.8193 46.1216 46.9493 47.7215 48.0587 48.1156 48.2044 48.2518 48.2832 48.3039 48.3406 48.3498 48.3684 48.4170 48.5323 48.5454 48.5574 48.5779 48.6028 48.6659 48.7144 48.7555 48.7724 48.8100 48.8282 48.8955 48.8973 48.9406 48.9845 49.0496 49.1140 49.1745 49.1833 49.2713 49.4692 49.4911 49.7387 50.0135 50.8182 51.0638 51.2907 51.5352 52.0150 52.9150 53.0718 53.2804 53.5949 53.7379 53.9037 53.9349 54.0468 54.5197 54.7160 54.8319 55.3835 55.7114 56.2774 67.8281 68.1121 68.4791 68.9221 69.0047 69.2461 69.4849 69.6420 69.9642 70.2800 70.3726 70.5123 71.8417 72.2019 73.4350 73.9556 74.2423 74.3809 74.8305 74.9067 75.1757 75.3131 75.4117 75.6317 75.7578 76.3019 76.4010 76.4062 686.6778 688.2007 689.9908 690.7577 691.1430 693.0989 693.5852 694.3477 695.1493 695.8385 696.1587 696.4791 696.7287 697.1033 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 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 H H -0.901775 0.463549 0.470572 -0.919669 0.460602 -0.942092 0.454103 0.457901 0.444925 -0.925869 0.462241 -0.904651 0.467527 -0.925338 0.447808 0.453876 -0.899138 0.470130 0.470182 -0.947418 0.459945 0.456877 -0.912235 0.463212 0.455264 -0.896137 0.470604 0.467527 -0.916871 0.458279 0.462467 -0.947886 0.454513 0.459905 -0.936850 0.468485 0.466575 -0.941357 0.455117 0.471141 0.457205 0.466750 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 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 H H 8.9018 0.5365 0.5294 8.9197 0.5394 8.9421 0.5459 0.5421 0.5551 8.9259 0.5378 8.9047 0.5325 8.9253 0.5522 0.5461 8.8991 0.5299 0.5298 8.9474 0.5401 0.5431 8.9122 0.5368 0.5447 8.8961 0.5294 0.5325 8.9169 0.5417 0.5375 8.9479 0.5455 0.5401 8.9369 0.5315 0.5334 8.9414 0.5449 0.5289 0.5428 0.5333 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9018 0.4635 0.4706 -0.9197 0.4606 -0.9421 0.4541 0.4579 0.4449 -0.9259 0.4622 -0.9047 0.4675 -0.9253 0.4478 0.4539 -0.8991 0.4701 0.4702 -0.9474 0.4599 0.4569 -0.9122 0.4632 0.4553 -0.8961 0.4706 0.4675 -0.9169 0.4583 0.4625 -0.9479 0.4545 0.4599 -0.9369 0.4685 0.4666 -0.9414 0.4551 0.4711 0.4572 0.4667 1.6854 0.8121 0.8072 1.6200 0.8162 1.6020 0.8174 0.7742 0.8289 1.6599 0.8038 1.6792 0.7660 1.6113 0.8088 0.8174 1.6876 0.7642 0.8049 1.6210 0.8128 0.8189 1.6314 0.8096 0.7796 1.6827 0.7645 0.8023 1.6268 0.7740 0.8133 1.6022 0.8172 0.8107 1.6527 0.8086 0.8031 1.6054 0.8158 0.8037 0.8110 0.7670 1.6854 0.8121 0.8072 1.6200 0.8162 1.6020 0.8174 0.7742 0.8289 1.6599 0.8038 1.6792 0.7660 1.6113 0.8088 0.8174 1.6876 0.7642 0.8049 1.6210 0.8128 0.8189 1.6314 0.8096 0.7796 1.6827 0.7645 0.8023 1.6268 0.7740 0.8133 1.6022 0.8172 0.8107 1.6527 0.8086 0.8031 1.6054 0.8158 0.8037 0.8110 0.7670 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1305 0.1338 0.6151 0.7654 0.6370 0.1677 0.6162 0.1880 0.6493 0.7753 0.1642 0.1664 0.6875 0.6857 0.1813 0.1434 0.6990 0.1540 0.1145 0.1012 0.7641 0.1354 0.1229 0.7405 0.6893 0.1277 0.7626 0.6217 0.1376 0.1282 0.6541 0.6635 0.1814 0.1541 0.6707 0.7745 0.7619 0.6592 0.7748 0.6492 0.1722 0.6838 0.6832 0.1276 0.6326 0.6698 0.6902 0.6965 0 6 0 32 0 39 0 41 1 9 1 34 2 11 2 31 3 4 3 7 3 30 4 37 5 6 5 8 5 18 8 13 9 10 9 20 9 40 10 25 11 12 11 23 11 38 13 14 13 15 15 25 16 17 16 18 16 27 16 36 19 20 19 21 19 39 21 22 22 23 22 24 25 26 25 27 28 29 28 30 28 35 31 32 31 33 33 34 34 35 34 36 37 38 37 40 -0.018564414 -1067.934301431719 -0.97778 -0.14369 -1.12147 0.83614 0.17501 1.01115 -0.58225 -0.13694 -0.71919 1.67253 4.25123 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 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 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 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s1;s38;s1;/rC:2.942,-.3646,-.5476;-.8196,.363,-.0173;.3145,-2.6313,-1.1258;-4.2329,-1.4469,-.8461;-3.518,-1.7208,-.2241;2.9546,2.4171,-.3114;3.0275,1.4579,-.4819;-4.2919,-2.1655,-1.4827;2.7647,2.4657,.6469;-.8705,.2798,.9649;-.9395,1.1935,1.2875;-.0994,-3.2758,-.4926;-.1798,-4.1065,-.9713;2.1463,2.3522,2.3849;2.0783,1.3888,2.4134;1.2407,2.6463,2.1685;.484,3.0224,-1.1443;.5069,3.8156,-1.6888;1.4272,2.8231,-.9111;1.5963,-.5828,1.7284;.7107,-.2541,1.4544;1.4511,-1.5346,1.9218;.9777,-3.2453,2.0244;.6559,-3.3318,1.102;.1684,-3.1845,2.5425;-.4006,3.0435,1.4654;-.8628,3.8436,1.7338;-.156,3.1745,.5254;-3.3618,.7091,-2.2191;-3.6754,1.4666,-1.7152;-3.6898,-.0763,-1.7194;.986,-1.5,-2.1456;1.7543,-1.1606,-1.6449;.3416,-.7656,-2.1009;-.7298,.607,-1.716;-1.6846,.6938,-1.9556;-.3487,1.5065,-1.681;-2.2671,-2.1399,.8735;-1.5815,-2.5975,.3507;2.4714,-.4892,.3193;-1.8762,-1.2656,1.0499;3.7906,-.8077,-.4469; 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 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1284.2186676454 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 3.052e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.027 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" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s1;s38;s1;/rC:2.942,-.3646,-.5476;-.8196,.363,-.0173;.3145,-2.6313,-1.1258;-4.2329,-1.4469,-.8461;-3.518,-1.7208,-.2241;2.9546,2.4171,-.3114;3.0275,1.4579,-.4819;-4.2919,-2.1655,-1.4827;2.7647,2.4657,.6469;-.8705,.2798,.9649;-.9395,1.1935,1.2875;-.0994,-3.2758,-.4926;-.1798,-4.1065,-.9713;2.1463,2.3522,2.3849;2.0783,1.3888,2.4134;1.2407,2.6463,2.1685;.484,3.0224,-1.1443;.5069,3.8156,-1.6888;1.4272,2.8231,-.9111;1.5963,-.5828,1.7284;.7107,-.2541,1.4544;1.4511,-1.5346,1.9218;.9777,-3.2453,2.0244;.6559,-3.3318,1.102;.1684,-3.1845,2.5425;-.4006,3.0435,1.4654;-.8628,3.8436,1.7338;-.156,3.1745,.5254;-3.3618,.7091,-2.2191;-3.6754,1.4666,-1.7152;-3.6898,-.0763,-1.7194;.986,-1.5,-2.1456;1.7543,-1.1606,-1.6449;.3416,-.7656,-2.1009;-.7298,.607,-1.716;-1.6846,.6938,-1.9556;-.3487,1.5065,-1.681;-2.2671,-2.1399,.8735;-1.5815,-2.5975,.3507;2.4714,-.4892,.3193;-1.8762,-1.2656,1.0499;3.7906,-.8077,-.4469; 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 3001 GEPOL Volume 1603.9884 GEPOL Surface-area 1239.6772 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1068.05026977 1284.21866765 -2352.26893742 -4033.58300478 1681.31406736 -0.09370554 -2129.33900852 1061.28873875 2.00637106 69.999955229205 69.999955229205 139.999910458410 -70.154482260480 -6.265648814696 -76.420131075176 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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69.9748 70.3044 70.3834 70.5273 71.8684 72.2176 73.4467 73.9486 74.2628 74.4092 74.8220 74.9248 75.1845 75.3453 75.4361 75.6196 75.7651 76.3432 76.4351 76.4639 686.6870 688.2056 690.0108 690.7696 691.1610 693.1101 693.5934 694.3715 695.1571 695.8578 696.1788 696.4901 696.7417 697.1178 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 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 H H -0.901599 0.463453 0.470706 -0.919835 0.460651 -0.942069 0.454083 0.457883 0.445068 -0.926091 0.462316 -0.904769 0.467481 -0.925234 0.447911 0.453866 -0.899323 0.469980 0.470386 -0.947505 0.459892 0.456912 -0.912254 0.463269 0.455332 -0.896046 0.470606 0.467604 -0.916867 0.458276 0.462447 -0.947888 0.454614 0.459891 -0.937153 0.468589 0.466519 -0.941336 0.455140 0.471149 0.457206 0.466743 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 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 H H 8.9016 0.5365 0.5293 8.9198 0.5393 8.9421 0.5459 0.5421 0.5549 8.9261 0.5377 8.9048 0.5325 8.9252 0.5521 0.5461 8.8993 0.5300 0.5296 8.9475 0.5401 0.5431 8.9123 0.5367 0.5447 8.8960 0.5294 0.5324 8.9169 0.5417 0.5376 8.9479 0.5454 0.5401 8.9372 0.5314 0.5335 8.9413 0.5449 0.5289 0.5428 0.5333 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9016 0.4635 0.4707 -0.9198 0.4607 -0.9421 0.4541 0.4579 0.4451 -0.9261 0.4623 -0.9048 0.4675 -0.9252 0.4479 0.4539 -0.8993 0.4700 0.4704 -0.9475 0.4599 0.4569 -0.9123 0.4633 0.4553 -0.8960 0.4706 0.4676 -0.9169 0.4583 0.4624 -0.9479 0.4546 0.4599 -0.9372 0.4686 0.4665 -0.9413 0.4551 0.4711 0.4572 0.4667 1.6857 0.8122 0.8070 1.6199 0.8162 1.6023 0.8174 0.7742 0.8287 1.6598 0.8039 1.6791 0.7660 1.6116 0.8088 0.8173 1.6875 0.7643 0.8047 1.6211 0.8129 0.8188 1.6314 0.8096 0.7793 1.6831 0.7645 0.8022 1.6268 0.7739 0.8134 1.6023 0.8172 0.8107 1.6523 0.8085 0.8031 1.6056 0.8157 0.8037 0.8109 0.7670 1.6857 0.8122 0.8070 1.6199 0.8162 1.6023 0.8174 0.7742 0.8287 1.6598 0.8039 1.6791 0.7660 1.6116 0.8088 0.8173 1.6875 0.7643 0.8047 1.6211 0.8129 0.8188 1.6314 0.8096 0.7793 1.6831 0.7645 0.8022 1.6268 0.7739 0.8134 1.6023 0.8172 0.8107 1.6523 0.8085 0.8031 1.6056 0.8157 0.8037 0.8109 0.7670 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.1306 0.1341 0.6150 0.7655 0.6373 0.1675 0.6158 0.1882 0.6489 0.7753 0.1644 0.1668 0.6875 0.6854 0.1818 0.1436 0.6983 0.1543 0.1145 0.1020 0.7641 0.1356 0.1230 0.7403 0.6895 0.1275 0.7627 0.6209 0.1380 0.1283 0.6539 0.6634 0.1816 0.1542 0.6707 0.7746 0.7619 0.6589 0.7748 0.6491 0.1722 0.6835 0.6832 0.1276 0.6325 0.6698 0.6901 0.6965 0 6 0 32 0 39 0 41 1 9 1 34 2 11 2 31 3 4 3 7 3 30 4 37 5 6 5 8 5 18 8 13 9 10 9 20 9 40 10 25 11 12 11 23 11 38 13 14 13 15 15 25 16 17 16 18 16 27 16 36 19 20 19 21 19 39 21 22 22 23 22 24 25 26 25 27 28 29 28 30 28 35 31 32 31 33 33 34 34 35 34 36 37 38 37 40 -0.018572086 -1067.934317796304 -0.97337 -0.13900 -1.11237 0.82887 0.17571 1.00459 -0.57303 -0.13424 -0.70727 1.65735 4.21264 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 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 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 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s1;s38;s1;/rC:2.942,-.3646,-.5476;-.8196,.363,-.0173;.3145,-2.6313,-1.1258;-4.2329,-1.4469,-.8461;-3.518,-1.7208,-.2241;2.9546,2.4171,-.3114;3.0275,1.4579,-.4819;-4.2919,-2.1655,-1.4827;2.7647,2.4657,.6469;-.8705,.2798,.9649;-.9395,1.1935,1.2875;-.0994,-3.2758,-.4926;-.1798,-4.1065,-.9713;2.1463,2.3522,2.3849;2.0783,1.3888,2.4134;1.2407,2.6463,2.1685;.484,3.0224,-1.1443;.5069,3.8156,-1.6888;1.4272,2.8231,-.9111;1.5963,-.5828,1.7284;.7107,-.2541,1.4544;1.4511,-1.5346,1.9218;.9777,-3.2453,2.0244;.6559,-3.3318,1.102;.1684,-3.1845,2.5425;-.4006,3.0435,1.4654;-.8628,3.8436,1.7338;-.156,3.1745,.5254;-3.3618,.7091,-2.2191;-3.6754,1.4666,-1.7152;-3.6898,-.0763,-1.7194;.986,-1.5,-2.1456;1.7543,-1.1606,-1.6449;.3416,-.7656,-2.1009;-.7298,.607,-1.716;-1.6846,.6938,-1.9556;-.3487,1.5065,-1.681;-2.2671,-2.1399,.8735;-1.5815,-2.5975,.3507;2.4714,-.4892,.3193;-1.8762,-1.2656,1.0499;3.7906,-.8077,-.4469; 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 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1284.2186676454 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 3.052e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.026 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" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s1;s38;s1;/rC:2.942,-.3646,-.5476;-.8196,.363,-.0173;.3145,-2.6313,-1.1258;-4.2329,-1.4469,-.8461;-3.518,-1.7208,-.2241;2.9546,2.4171,-.3114;3.0275,1.4579,-.4819;-4.2919,-2.1655,-1.4827;2.7647,2.4657,.6469;-.8705,.2798,.9649;-.9395,1.1935,1.2875;-.0994,-3.2758,-.4926;-.1798,-4.1065,-.9713;2.1463,2.3522,2.3849;2.0783,1.3888,2.4134;1.2407,2.6463,2.1685;.484,3.0224,-1.1443;.5069,3.8156,-1.6888;1.4272,2.8231,-.9111;1.5963,-.5828,1.7284;.7107,-.2541,1.4544;1.4511,-1.5346,1.9218;.9777,-3.2453,2.0244;.6559,-3.3318,1.102;.1684,-3.1845,2.5425;-.4006,3.0435,1.4654;-.8628,3.8436,1.7338;-.156,3.1745,.5254;-3.3618,.7091,-2.2191;-3.6754,1.4666,-1.7152;-3.6898,-.0763,-1.7194;.986,-1.5,-2.1456;1.7543,-1.1606,-1.6449;.3416,-.7656,-2.1009;-.7298,.607,-1.716;-1.6846,.6938,-1.9556;-.3487,1.5065,-1.681;-2.2671,-2.1399,.8735;-1.5815,-2.5975,.3507;2.4714,-.4892,.3193;-1.8762,-1.2656,1.0499;3.7906,-.8077,-.4469; 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 3001 GEPOL Volume 1603.9884 GEPOL Surface-area 1239.6772 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05025178 1284.21866765 -2352.26891943 -4033.58212854 1681.31320911 -0.09370574 -2129.33797223 1061.28772044 2.00637201 69.999955228300 69.999955228300 139.999910456600 -70.154450826135 -6.265647676305 -76.420098502441 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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