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 45 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 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 2 239.99100000000004 AuxInfo=1/0/N:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:-1.6364,-1.0213,1.925;-2.3655,.6607,1.7486;1.4361,-.6024,1.7717;2.1703,.9198,1.5801;3.1164,.7453,1.3491;3.415,-.4088,-1.628;3.8877,-.5849,-2.4519;2.187,1.4649,2.3738;2.8702,.366,-1.821;-2.8893,1.456,1.5358;-3.4548,1.1689,.798;.9755,-1.4735,1.7305;1.3964,-2.0546,2.4035;2.1276,-3.1731,3.5236;2.1058,-4.0266,3.0773;-2.2053,-1.5542,.3731;-.5067,-1.5251,-2.0351;-.3455,-.5208,-2.2511;.3275,-1.8623,-1.5157;-2.4784,2.2406,-2.2357;-2.1578,2.7294,-1.4431;-2.8309,2.9048,-2.8368;-2.5129,-1.7381,-.5443;-3.1196,-.9917,-.7436;-1.3362,-1.6014,-1.4111;1.0712,2.282,-.6046;.2377,2.6709,-.2767;1.4298,1.7903,.1606;-1.469,3.1957,.0931;-1.6623,4.0875,.3998;-1.9501,2.579,.7034;1.5326,-2.2937,-.7759;1.3588,-2.0299,.1605;2.2378,-1.6873,-1.0801;4.6581,.3343,.7406;4.3574,.0523,-.1449;4.8986,-.4851,1.1864;-.0826,.8816,-2.5953;-.9415,1.3503,-2.6095;.4134,1.321,-1.8581;-4.0521,.4951,-.8842;-4.9704,.4946,-1.1718;-.6615,-1.1945,1.9246;-3.5802,1.13,-1.4666;-2.0011,-1.5454,2.6453;1.5072,-3.2775,4.2551; 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 1076 RIJ-ON(X) (HFX calculated with O(N)) on functions 1076 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 150 Dim 287 ENuc 1443.0004911592 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.319e-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 0.027 sec Total time needed 0.044 sec 1 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:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:-1.6364,-1.0213,1.925;-2.3655,.6607,1.7486;1.4361,-.6024,1.7717;2.1703,.9198,1.5801;3.1164,.7453,1.3491;3.415,-.4088,-1.628;3.8877,-.5849,-2.4519;2.187,1.4649,2.3738;2.8702,.366,-1.821;-2.8893,1.456,1.5358;-3.4548,1.1689,.798;.9755,-1.4735,1.7305;1.3964,-2.0546,2.4035;2.1276,-3.1731,3.5236;2.1058,-4.0266,3.0773;-2.2053,-1.5542,.3731;-.5067,-1.5251,-2.0351;-.3455,-.5208,-2.2511;.3275,-1.8623,-1.5157;-2.4784,2.2406,-2.2357;-2.1578,2.7294,-1.4431;-2.8309,2.9048,-2.8368;-2.5129,-1.7381,-.5443;-3.1196,-.9917,-.7436;-1.3362,-1.6014,-1.4111;1.0712,2.282,-.6046;.2377,2.6709,-.2767;1.4298,1.7903,.1606;-1.469,3.1957,.0931;-1.6623,4.0875,.3998;-1.9501,2.579,.7034;1.5326,-2.2937,-.7759;1.3588,-2.0299,.1605;2.2378,-1.6873,-1.0801;4.6581,.3343,.7406;4.3574,.0523,-.1449;4.8986,-.4851,1.1864;-.0826,.8816,-2.5953;-.9415,1.3503,-2.6095;.4134,1.321,-1.8581;-4.0521,.4951,-.8842;-4.9704,.4946,-1.1718;-.6615,-1.1945,1.9246;-3.5802,1.13,-1.4666;-2.0011,-1.5454,2.6453;1.5072,-3.2775,4.2551; 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 3262 GEPOL Volume 1722.5896 GEPOL Surface-area 1348.2184 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -1144.79409079 1443.00049116 -2587.79458195 -4437.90057490 1850.10599295 -0.16453008 -2282.22927033 1137.43517954 2.00646974 74.999993293971 74.999993293971 149.999986587942 -75.202058015725 -6.718205659017 -81.920263674742 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.0473 -530.9649 -530.5954 -530.5532 -530.5077 -530.4097 -530.3899 -530.3768 -530.2980 -530.2197 -530.2061 -530.1866 -530.1790 -530.0212 -529.8616 -31.5481 -30.9003 -30.7420 -30.6922 -30.5434 -30.4975 -30.3495 -30.2583 -30.2122 -30.0990 -30.0075 -29.8763 -29.7291 -29.6748 -29.5231 -16.9474 -16.8295 -16.6163 -16.5355 -16.3697 -16.2888 -16.2202 -16.1682 -16.1327 -16.1224 -16.0682 -15.9987 -15.9762 -15.9649 -15.7529 -15.7200 -13.8166 -13.5679 -13.3915 -13.3131 -12.8610 -12.7300 -12.6944 -12.5449 -12.4335 -12.2503 -12.1378 -12.0367 -11.7476 -11.6942 -11.3493 -10.6647 -10.4254 -10.4061 -10.3585 -10.3038 -10.2518 -10.2485 -10.2105 -10.1807 -10.1464 -10.1170 -10.0241 -9.9659 -9.8222 2.4576 3.1656 3.5269 4.0958 4.2078 4.4466 4.7907 4.9526 5.3258 5.5068 6.1835 6.2449 6.3932 6.8210 7.0992 7.4009 7.8673 8.0560 8.3729 8.6366 8.8501 8.9436 9.1848 9.4876 9.6454 9.7630 9.8385 9.9007 10.2019 10.6198 10.8089 20.7122 20.9488 21.6388 22.1008 22.6416 22.8720 23.0402 23.1561 23.2634 23.5109 23.7180 23.9138 24.1166 24.2587 24.4951 24.6928 24.8273 25.0204 25.2169 25.3432 25.6448 25.9054 26.2363 26.2439 26.4958 26.6179 26.6582 26.9325 27.0356 27.2413 27.4600 27.5967 27.8326 27.9620 28.2888 28.5137 28.7140 29.0897 29.7268 30.0378 30.1136 30.2034 30.5024 30.6582 30.7576 30.9617 31.0687 31.3761 31.5229 31.6317 31.8256 31.8642 32.2330 32.3649 32.6757 32.7647 32.8302 32.9865 33.3028 33.3175 33.6291 33.8561 34.1729 34.8159 35.2037 35.2503 35.5288 36.9248 37.4965 37.6632 38.2047 38.6910 39.2165 39.4916 40.4330 40.4385 46.0979 47.0617 47.1295 47.4058 47.4911 47.5663 47.7914 47.9149 47.9418 48.0071 48.0472 48.0675 48.1192 48.1766 48.2255 48.2341 48.2578 48.3003 48.3516 48.3604 48.4015 48.4083 48.4630 48.4740 48.5327 48.5656 48.5881 48.6099 48.6392 48.6679 48.6823 48.7947 48.9053 48.9538 49.0100 49.0751 49.2011 49.8009 49.8374 50.1963 50.2708 51.0249 51.3998 51.7728 51.9998 52.0910 52.8083 53.2091 53.3229 53.4858 53.5555 53.8515 54.1831 54.4154 54.7125 54.7661 55.2669 55.5331 55.5806 64.7527 64.9635 67.9031 68.0736 68.8544 68.9954 69.3261 69.6304 69.9340 70.3103 70.7106 71.1686 71.5445 72.0783 72.4013 73.0221 73.0548 73.6689 74.1878 74.3503 74.5142 74.8051 75.1602 75.2147 75.3606 75.6591 75.7690 75.8625 76.4414 79.3801 79.4977 686.3717 687.4697 687.9988 689.8737 690.9017 692.5249 693.1601 694.0283 694.3523 694.9644 695.7500 696.6543 697.0695 697.3940 698.9390 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 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 H -0.899905 0.459999 0.476774 -0.892008 0.474336 -0.849367 0.485624 0.473814 0.481873 -0.934245 0.453378 -0.936235 0.471119 -0.866679 0.473046 0.468487 -0.927898 0.501288 0.498769 -0.890676 0.476494 0.476225 -0.944990 0.468286 0.500970 -0.949686 0.457100 0.457255 -0.897940 0.471448 0.473284 -0.941253 0.469945 0.466188 -0.901634 0.467519 0.464582 -0.946577 0.465226 0.468829 -0.894767 0.472281 0.481926 0.474788 0.469845 0.473160 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 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 H 8.8999 0.5400 0.5232 8.8920 0.5257 8.8494 0.5144 0.5262 0.5181 8.9342 0.5466 8.9362 0.5289 8.8667 0.5270 0.5315 8.9279 0.4987 0.5012 8.8907 0.5235 0.5238 8.9450 0.5317 0.4990 8.9497 0.5429 0.5427 8.8979 0.5286 0.5267 8.9413 0.5301 0.5338 8.9016 0.5325 0.5354 8.9466 0.5348 0.5312 8.8948 0.5277 0.5181 0.5252 0.5302 0.5268 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.8999 0.4600 0.4768 -0.8920 0.4743 -0.8494 0.4856 0.4738 0.4819 -0.9342 0.4534 -0.9362 0.4711 -0.8667 0.4730 0.4685 -0.9279 0.5013 0.4988 -0.8907 0.4765 0.4762 -0.9450 0.4683 0.5010 -0.9497 0.4571 0.4573 -0.8979 0.4714 0.4733 -0.9413 0.4699 0.4662 -0.9016 0.4675 0.4646 -0.9466 0.4652 0.4688 -0.8948 0.4723 0.4819 0.4748 0.4698 0.4732 1.6931 0.8098 0.7943 1.7043 0.7990 1.7543 0.7490 0.7603 0.7560 1.6143 0.8134 1.6646 0.8032 1.6879 0.7603 0.8055 1.6399 0.7747 0.7783 1.7050 0.7930 0.7592 1.6194 0.8050 0.7755 1.5932 0.8122 0.8138 1.6918 0.7628 0.8014 1.6239 0.8052 0.8032 1.6499 0.7993 0.7688 1.6138 0.8061 0.8082 1.6928 0.7627 0.7908 0.7949 0.7638 0.7603 1.6931 0.8098 0.7943 1.7043 0.7990 1.7543 0.7490 0.7603 0.7560 1.6143 0.8134 1.6646 0.8032 1.6879 0.7603 0.8055 1.6399 0.7747 0.7783 1.7050 0.7930 0.7592 1.6194 0.8050 0.7755 1.5932 0.8122 0.8138 1.6918 0.7628 0.8014 1.6239 0.8052 0.8032 1.6499 0.7993 0.7688 1.6138 0.8061 0.8082 1.6928 0.7627 0.7908 0.7949 0.7638 0.7603 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.1183 0.1500 0.6243 0.7619 0.6919 0.1537 0.6362 0.6260 0.7586 0.1264 0.1711 0.7481 0.7425 0.1216 0.1182 0.7023 0.1771 0.1105 0.6477 0.1600 0.1630 0.1528 0.7618 0.7618 0.6535 0.5258 0.5272 0.5223 0.2460 0.2503 0.6396 0.7571 0.1289 0.1435 0.1480 0.6640 0.2512 0.1399 0.6881 0.6867 0.1686 0.1214 0.7610 0.6223 0.6436 0.6798 0.6817 0.7701 0.6760 0.6369 0.7602 0.6477 0 1 0 15 0 42 0 44 1 9 2 3 2 11 3 4 3 7 3 27 4 34 5 6 5 8 5 33 5 35 9 10 9 30 10 40 11 12 11 32 11 42 12 13 13 14 13 45 15 22 16 17 16 18 16 24 17 37 18 31 19 20 19 21 19 38 19 43 20 28 22 23 22 24 23 40 25 26 25 27 25 39 26 28 28 29 28 30 31 32 31 33 34 35 34 36 37 38 37 39 40 41 40 43 -0.019671799 -1144.672339608810 -0.40030 0.34842 -0.05188 0.94811 -0.62339 0.32472 2.16373 -0.39588 1.76785 1.79817 4.57059 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 45 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 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 2 239.99100000000004 AuxInfo=1/0/N:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:-1.6337,-1.0209,1.9258;-2.3678,.6587,1.7479;1.4381,-.603,1.7703;2.1742,.922,1.5804;3.1192,.7465,1.3483;3.411,-.4072,-1.624;3.8893,-.5922,-2.4406;2.1923,1.4656,2.3749;2.867,.3627,-1.8278;-2.8918,1.4536,1.5347;-3.4556,1.1639,.7965;.9773,-1.4736,1.7296;1.3966,-2.0538,2.404;2.1276,-3.1729,3.5256;2.1035,-4.0262,3.0798;-2.2032,-1.5511,.3728;-.5059,-1.5212,-2.0348;-.3446,-.5175,-2.2533;.3253,-1.8587,-1.5125;-2.477,2.2388,-2.2344;-2.1545,2.726,-1.4414;-2.8318,2.9043,-2.8327;-2.513,-1.7338,-.5442;-3.1218,-.989,-.7416;-1.3385,-1.5961,-1.4149;1.0726,2.2825,-.6023;.2376,2.6652,-.2725;1.4373,1.7868,.1558;-1.4673,3.1929,.0942;-1.6651,4.0839,.3996;-1.9501,2.5762,.7028;1.5311,-2.2943,-.7775;1.3589,-2.0318,.1594;2.2366,-1.6903,-1.0834;4.658,.3371,.7404;4.3561,.0546,-.1442;4.8939,-.4824,1.1871;-.0808,.8849,-2.5977;-.9412,1.3508,-2.6136;.4116,1.3228,-1.8587;-4.0563,.4963,-.8833;-4.9734,.495,-1.1738;-.659,-1.194,1.923;-3.5827,1.1282,-1.4675;-1.9966,-1.5478,2.6448;1.505,-3.2727,4.2535; 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 1076 RIJ-ON(X) (HFX calculated with O(N)) on functions 1076 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 150 Dim 287 ENuc 1443.2368184501 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.321e-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 0.038 sec Total time needed 0.056 sec 1 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:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:-1.6337,-1.0209,1.9258;-2.3678,.6587,1.7479;1.4381,-.603,1.7703;2.1742,.922,1.5804;3.1192,.7465,1.3483;3.411,-.4072,-1.624;3.8893,-.5922,-2.4406;2.1923,1.4656,2.3749;2.867,.3627,-1.8278;-2.8918,1.4536,1.5347;-3.4556,1.1639,.7965;.9773,-1.4736,1.7296;1.3966,-2.0538,2.404;2.1276,-3.1729,3.5256;2.1035,-4.0262,3.0798;-2.2032,-1.5511,.3728;-.5059,-1.5212,-2.0348;-.3446,-.5175,-2.2533;.3253,-1.8587,-1.5125;-2.477,2.2388,-2.2344;-2.1545,2.726,-1.4414;-2.8318,2.9043,-2.8327;-2.513,-1.7338,-.5442;-3.1218,-.989,-.7416;-1.3385,-1.5961,-1.4149;1.0726,2.2825,-.6023;.2376,2.6652,-.2725;1.4373,1.7868,.1558;-1.4673,3.1929,.0942;-1.6651,4.0839,.3996;-1.9501,2.5762,.7028;1.5311,-2.2943,-.7775;1.3589,-2.0318,.1594;2.2366,-1.6903,-1.0834;4.658,.3371,.7404;4.3561,.0546,-.1442;4.8939,-.4824,1.1871;-.0808,.8849,-2.5977;-.9412,1.3508,-2.6136;.4116,1.3228,-1.8587;-4.0563,.4963,-.8833;-4.9734,.495,-1.1738;-.659,-1.194,1.923;-3.5827,1.1282,-1.4675;-1.9966,-1.5478,2.6448;1.505,-3.2727,4.2535; 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 3261 GEPOL Volume 1722.2895 GEPOL Surface-area 1347.7876 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -1144.79424728 1443.23681845 -2588.03106573 -4438.34568226 1850.31461654 -0.16466534 -2282.26310077 1137.46885350 2.00644008 75.000001919441 75.000001919441 150.000003838883 -75.205899743076 -6.718499824872 -81.924399567948 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.0527 -530.9653 -530.5996 -530.5516 -530.4966 -530.4152 -530.3956 -530.3747 -530.2999 -530.2277 -530.2065 -530.1885 -530.1769 -530.0186 -529.8574 -31.5546 -30.9243 -30.7453 -30.7011 -30.5515 -30.5020 -30.3556 -30.2637 -30.2179 -30.1045 -30.0112 -29.8785 -29.7358 -29.6783 -29.5285 -16.9497 -16.8425 -16.6154 -16.5570 -16.3735 -16.2954 -16.2248 -16.1839 -16.1387 -16.1242 -16.0822 -16.0060 -15.9903 -15.9692 -15.7568 -15.7305 -13.8190 -13.5664 -13.3943 -13.3137 -12.8637 -12.7315 -12.6966 -12.5434 -12.4367 -12.2507 -12.1423 -12.0398 -11.7502 -11.6923 -11.3502 -10.6723 -10.4288 -10.4097 -10.3597 -10.3069 -10.2529 -10.2489 -10.2116 -10.1823 -10.1483 -10.1187 -10.0271 -9.9657 -9.8237 2.4632 3.1698 3.5307 4.1004 4.2146 4.4486 4.7961 4.9567 5.3329 5.5160 6.1946 6.2461 6.3992 6.8333 7.1053 7.4061 7.8724 8.0659 8.3829 8.6422 8.8607 8.9480 9.1875 9.4942 9.6494 9.7660 9.8507 9.8975 10.2058 10.6313 10.8041 20.7158 20.9547 21.6495 22.1000 22.6369 22.8672 23.0419 23.1553 23.2694 23.5102 23.7172 23.9113 24.1206 24.2571 24.4957 24.7023 24.8354 25.0285 25.2195 25.3443 25.6453 25.9049 26.2420 26.2522 26.4924 26.6171 26.6604 26.9359 27.0371 27.2404 27.4659 27.6029 27.8291 27.9638 28.2853 28.5166 28.7097 29.0775 29.7265 30.0406 30.1246 30.2179 30.5096 30.6604 30.7679 30.9664 31.0695 31.3864 31.5269 31.6322 31.8310 31.8784 32.2357 32.3662 32.6814 32.7641 32.8367 32.9889 33.3045 33.3188 33.6277 33.8610 34.1742 34.8249 35.2065 35.2613 35.5278 36.9351 37.5067 37.6793 38.2133 38.6923 39.2259 39.4972 40.4440 40.4638 46.0962 47.0575 47.1289 47.4076 47.4852 47.5539 47.7859 47.9083 47.9351 48.0055 48.0430 48.0535 48.1197 48.1748 48.2239 48.2319 48.2599 48.3011 48.3500 48.3534 48.4004 48.4036 48.4588 48.4743 48.5315 48.5645 48.5868 48.6067 48.6367 48.6722 48.6800 48.7974 48.9069 48.9577 49.0088 49.0674 49.2058 49.7981 49.8344 50.1967 50.2782 51.0196 51.4016 51.7773 51.9983 52.0907 52.8211 53.2055 53.3287 53.4870 53.5510 53.8471 54.1896 54.4171 54.7171 54.7756 55.2504 55.5186 55.6000 64.8154 64.9918 67.9280 68.0909 68.8722 69.0173 69.3342 69.6311 69.9485 70.3240 70.7152 71.1772 71.5719 72.1542 72.4497 73.0007 73.0535 73.7166 74.1878 74.3776 74.5838 74.8291 75.2024 75.2380 75.3634 75.6531 75.7842 75.8658 76.4607 79.3797 79.5267 686.3786 687.4810 688.0019 689.8777 690.9075 692.5429 693.1634 694.0531 694.3471 694.9865 695.7611 696.6606 697.0614 697.3943 698.9346 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 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 H -0.899988 0.459919 0.476693 -0.892347 0.474302 -0.849573 0.485598 0.473614 0.482012 -0.934392 0.453429 -0.936047 0.471201 -0.866943 0.473158 0.468458 -0.928047 0.501408 0.498877 -0.890747 0.476448 0.476156 -0.945067 0.468328 0.501064 -0.950225 0.457265 0.457350 -0.897920 0.471546 0.473320 -0.941368 0.470112 0.466407 -0.901606 0.467747 0.464605 -0.946312 0.465406 0.468694 -0.894667 0.472409 0.481982 0.474790 0.469803 0.473149 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 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 H 8.9000 0.5401 0.5233 8.8923 0.5257 8.8496 0.5144 0.5264 0.5180 8.9344 0.5466 8.9360 0.5288 8.8669 0.5268 0.5315 8.9280 0.4986 0.5011 8.8907 0.5236 0.5238 8.9451 0.5317 0.4989 8.9502 0.5427 0.5426 8.8979 0.5285 0.5267 8.9414 0.5299 0.5336 8.9016 0.5323 0.5354 8.9463 0.5346 0.5313 8.8947 0.5276 0.5180 0.5252 0.5302 0.5269 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.9000 0.4599 0.4767 -0.8923 0.4743 -0.8496 0.4856 0.4736 0.4820 -0.9344 0.4534 -0.9360 0.4712 -0.8669 0.4732 0.4685 -0.9280 0.5014 0.4989 -0.8907 0.4764 0.4762 -0.9451 0.4683 0.5011 -0.9502 0.4573 0.4574 -0.8979 0.4715 0.4733 -0.9414 0.4701 0.4664 -0.9016 0.4677 0.4646 -0.9463 0.4654 0.4687 -0.8947 0.4724 0.4820 0.4748 0.4698 0.4731 1.6930 0.8098 0.7944 1.7036 0.7990 1.7541 0.7490 0.7605 0.7559 1.6142 0.8134 1.6647 0.8031 1.6876 0.7602 0.8055 1.6395 0.7747 0.7782 1.7049 0.7930 0.7593 1.6193 0.8050 0.7756 1.5923 0.8121 0.8139 1.6920 0.7627 0.8014 1.6238 0.8050 0.8030 1.6502 0.7990 0.7688 1.6142 0.8059 0.8084 1.6931 0.7626 0.7907 0.7948 0.7639 0.7603 1.6930 0.8098 0.7944 1.7036 0.7990 1.7541 0.7490 0.7605 0.7559 1.6142 0.8134 1.6647 0.8031 1.6876 0.7602 0.8055 1.6395 0.7747 0.7782 1.7049 0.7930 0.7593 1.6193 0.8050 0.7756 1.5923 0.8121 0.8139 1.6920 0.7627 0.8014 1.6238 0.8050 0.8030 1.6502 0.7990 0.7688 1.6142 0.8059 0.8084 1.6931 0.7626 0.7907 0.7948 0.7639 0.7603 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.1182 0.1500 0.6242 0.7620 0.6921 0.1534 0.6367 0.6256 0.7588 0.1264 0.1716 0.7482 0.7424 0.1215 0.1181 0.7021 0.1770 0.1108 0.6478 0.1597 0.1630 0.1525 0.7618 0.7618 0.6535 0.5256 0.5270 0.5224 0.2462 0.2504 0.6394 0.7572 0.1290 0.1433 0.1482 0.6639 0.2511 0.1398 0.6878 0.6867 0.1682 0.1215 0.7609 0.6224 0.6437 0.6797 0.6816 0.7701 0.6758 0.6374 0.7601 0.6479 0 1 0 15 0 42 0 44 1 9 2 3 2 11 3 4 3 7 3 27 4 34 5 6 5 8 5 33 5 35 9 10 9 30 10 40 11 12 11 32 11 42 12 13 13 14 13 45 15 22 16 17 16 18 16 24 17 37 18 31 19 20 19 21 19 38 19 43 20 28 22 23 22 24 23 40 25 26 25 27 25 39 26 28 28 29 28 30 31 32 31 33 34 35 34 36 37 38 37 39 40 41 40 43 -0.019680711 -1144.672489794615 -0.40724 0.34582 -0.06142 0.91549 -0.62460 0.29090 2.14664 -0.39924 1.74739 1.77251 4.50535 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 45 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 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 2 239.99100000000004 AuxInfo=1/0/N:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:-1.6299,-1.0216,1.9263;-2.3714,.6543,1.7453;1.441,-.6036,1.7693;2.1799,.9241,1.5839;3.1242,.7505,1.3482;3.4068,-.4085,-1.6209;3.8917,-.6015,-2.4303;2.1998,1.4676,2.3782;2.8633,.3575,-1.8345;-2.8961,1.4488,1.5332;-3.4582,1.1581,.794;.9799,-1.4733,1.7285;1.3982,-2.0534,2.4033;2.1261,-3.1717,3.5286;2.1014,-4.0252,3.0839;-2.205,-1.5456,.3731;-.5065,-1.5158,-2.0347;-.3452,-.5125,-2.2539;.3275,-1.8574,-1.5207;-2.476,2.2358,-2.2327;-2.153,2.721,-1.4385;-2.8318,2.903,-2.8286;-2.5139,-1.7272,-.5443;-3.1226,-.9829,-.7429;-1.335,-1.5918,-1.4102;1.0745,2.2783,-.5991;.2403,2.6657,-.2741;1.441,1.7864,.1592;-1.4656,3.1869,.0955;-1.667,4.0772,.4002;-1.9499,2.5704,.7027;1.5284,-2.2959,-.7793;1.3548,-2.0353,.1576;2.2354,-1.694,-1.084;4.658,.3409,.7394;4.3536,.0578,-.144;4.8906,-.4788,1.1869;-.0801,.8886,-2.6029;-.9402,1.3549,-2.6172;.4149,1.3253,-1.8663;-4.063,.4973,-.8831;-4.9796,.4959,-1.1754;-.655,-1.1935,1.9215;-3.5894,1.1304,-1.4657;-1.9904,-1.5506,2.6449;1.5019,-3.2678,4.2542; 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 1076 RIJ-ON(X) (HFX calculated with O(N)) on functions 1076 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 150 Dim 287 ENuc 1443.4276656000 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.319e-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 0.019 sec Total time needed 0.037 sec 1 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:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:-1.6299,-1.0216,1.9263;-2.3714,.6543,1.7453;1.441,-.6036,1.7693;2.1799,.9241,1.5839;3.1242,.7505,1.3482;3.4068,-.4085,-1.6209;3.8917,-.6015,-2.4303;2.1998,1.4676,2.3782;2.8633,.3575,-1.8345;-2.8961,1.4488,1.5332;-3.4582,1.1581,.794;.9799,-1.4733,1.7285;1.3982,-2.0534,2.4033;2.1261,-3.1717,3.5286;2.1014,-4.0252,3.0839;-2.205,-1.5456,.3731;-.5065,-1.5158,-2.0347;-.3452,-.5125,-2.2539;.3275,-1.8574,-1.5207;-2.476,2.2358,-2.2327;-2.153,2.721,-1.4385;-2.8318,2.903,-2.8286;-2.5139,-1.7272,-.5443;-3.1226,-.9829,-.7429;-1.335,-1.5918,-1.4102;1.0745,2.2783,-.5991;.2403,2.6657,-.2741;1.441,1.7864,.1592;-1.4656,3.1869,.0955;-1.667,4.0772,.4002;-1.9499,2.5704,.7027;1.5284,-2.2959,-.7793;1.3548,-2.0353,.1576;2.2354,-1.694,-1.084;4.658,.3409,.7394;4.3536,.0578,-.144;4.8906,-.4788,1.1869;-.0801,.8886,-2.6029;-.9402,1.3549,-2.6172;.4149,1.3253,-1.8663;-4.063,.4973,-.8831;-4.9796,.4959,-1.1754;-.655,-1.1935,1.9215;-3.5894,1.1304,-1.4657;-1.9904,-1.5506,2.6449;1.5019,-3.2678,4.2542; 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 3259 GEPOL Volume 1722.0005 GEPOL Surface-area 1347.2974 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.7s -1144.79431311 1443.42766560 -2588.22197871 -4438.71973117 1850.49775246 -0.16457962 -2282.27887791 1137.48456479 2.00642624 75.000002932491 75.000002932491 150.000005864981 -75.208318506832 -6.718729243812 -81.927047750644 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.0522 -530.9557 -530.5927 -530.5508 -530.4850 -530.4186 -530.3976 -530.3724 -530.3008 -530.2311 -530.2014 -530.1899 -530.1736 -530.0163 -529.8451 -31.5584 -30.9340 -30.7479 -30.7045 -30.5532 -30.5040 -30.3598 -30.2662 -30.2211 -30.1062 -30.0124 -29.8775 -29.7401 -29.6798 -29.5298 -16.9565 -16.8514 -16.6155 -16.5700 -16.3760 -16.2983 -16.2285 -16.1936 -16.1419 -16.1244 -16.0915 -16.0140 -16.0023 -15.9735 -15.7635 -15.7323 -13.8213 -13.5645 -13.3933 -13.3138 -12.8599 -12.7296 -12.6967 -12.5406 -12.4368 -12.2481 -12.1446 -12.0402 -11.7484 -11.6861 -11.3495 -10.6727 -10.4285 -10.4088 -10.3592 -10.3090 -10.2531 -10.2482 -10.2133 -10.1817 -10.1480 -10.1214 -10.0286 -9.9646 -9.8200 2.4695 3.1739 3.5338 4.1052 4.2195 4.4498 4.8011 4.9603 5.3395 5.5215 6.2041 6.2492 6.4061 6.8407 7.1136 7.4114 7.8762 8.0731 8.3927 8.6473 8.8711 8.9578 9.1916 9.5047 9.6573 9.7684 9.8710 9.9000 10.2143 10.6380 10.8072 20.7315 20.9648 21.6568 22.0874 22.6344 22.8608 23.0417 23.1508 23.2731 23.5090 23.7201 23.9141 24.1252 24.2496 24.5007 24.7088 24.8418 25.0326 25.2198 25.3444 25.6434 25.9014 26.2444 26.2597 26.4826 26.6171 26.6608 26.9390 27.0380 27.2369 27.4698 27.5992 27.8297 27.9543 28.2732 28.5179 28.7079 29.0817 29.7353 30.0408 30.1348 30.2352 30.5219 30.6587 30.7789 30.9784 31.0754 31.3938 31.5312 31.6451 31.8361 31.8898 32.2389 32.3691 32.6858 32.7687 32.8385 32.9963 33.3107 33.3178 33.6319 33.8621 34.1760 34.8292 35.2108 35.2877 35.5225 36.9469 37.5117 37.6874 38.2235 38.6931 39.2329 39.5270 40.4508 40.4622 46.1037 47.0557 47.1198 47.4118 47.4835 47.5539 47.7855 47.9106 47.9317 48.0022 48.0360 48.0531 48.1264 48.1742 48.2218 48.2322 48.2629 48.3005 48.3471 48.3539 48.3983 48.4072 48.4558 48.4749 48.5285 48.5622 48.5858 48.6044 48.6339 48.6742 48.6817 48.8012 48.9093 48.9591 49.0107 49.0631 49.2055 49.7974 49.8357 50.2098 50.2841 51.0181 51.4187 51.7808 52.0092 52.1040 52.8295 53.2248 53.3215 53.4834 53.5446 53.8476 54.2051 54.4196 54.7239 54.7801 55.2497 55.5065 55.6247 64.8573 65.0125 67.9375 68.1124 68.8921 69.0503 69.3473 69.6333 69.9617 70.3284 70.7164 71.2013 71.5984 72.2102 72.4857 72.9955 73.0662 73.7476 74.1673 74.3946 74.6446 74.8405 75.2181 75.2760 75.3978 75.6955 75.8082 75.8726 76.5012 79.3860 79.5507 686.3859 687.5023 688.0111 689.8859 690.9175 692.5653 693.1717 694.0727 694.3494 695.0124 695.7725 696.6633 697.0617 697.3813 698.9288 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 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 H -0.900165 0.459850 0.476570 -0.892794 0.474338 -0.849413 0.485531 0.473364 0.482092 -0.934595 0.453452 -0.935839 0.471235 -0.866907 0.473125 0.468533 -0.928073 0.501468 0.499014 -0.890796 0.476493 0.476071 -0.945311 0.468387 0.501161 -0.950783 0.457352 0.457321 -0.897752 0.471564 0.473255 -0.941559 0.470141 0.466582 -0.901465 0.467884 0.464647 -0.946139 0.465602 0.468779 -0.894505 0.472571 0.482053 0.474796 0.469751 0.473114 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 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 H 8.9002 0.5401 0.5234 8.8928 0.5257 8.8494 0.5145 0.5266 0.5179 8.9346 0.5465 8.9358 0.5288 8.8669 0.5269 0.5315 8.9281 0.4985 0.5010 8.8908 0.5235 0.5239 8.9453 0.5316 0.4988 8.9508 0.5426 0.5427 8.8978 0.5284 0.5267 8.9416 0.5299 0.5334 8.9015 0.5321 0.5354 8.9461 0.5344 0.5312 8.8945 0.5274 0.5179 0.5252 0.5302 0.5269 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.9002 0.4599 0.4766 -0.8928 0.4743 -0.8494 0.4855 0.4734 0.4821 -0.9346 0.4535 -0.9358 0.4712 -0.8669 0.4731 0.4685 -0.9281 0.5015 0.4990 -0.8908 0.4765 0.4761 -0.9453 0.4684 0.5012 -0.9508 0.4574 0.4573 -0.8978 0.4716 0.4733 -0.9416 0.4701 0.4666 -0.9015 0.4679 0.4646 -0.9461 0.4656 0.4688 -0.8945 0.4726 0.4821 0.4748 0.4698 0.4731 1.6926 0.8098 0.7947 1.7029 0.7989 1.7544 0.7490 0.7608 0.7559 1.6140 0.8135 1.6649 0.8031 1.6876 0.7603 0.8054 1.6393 0.7747 0.7783 1.7049 0.7930 0.7593 1.6189 0.8050 0.7755 1.5911 0.8121 0.8142 1.6923 0.7626 0.8015 1.6237 0.8050 0.8029 1.6506 0.7989 0.7687 1.6146 0.8058 0.8084 1.6935 0.7625 0.7906 0.7948 0.7639 0.7603 1.6926 0.8098 0.7947 1.7029 0.7989 1.7544 0.7490 0.7608 0.7559 1.6140 0.8135 1.6649 0.8031 1.6876 0.7603 0.8054 1.6393 0.7747 0.7783 1.7049 0.7930 0.7593 1.6189 0.8050 0.7755 1.5911 0.8121 0.8142 1.6923 0.7626 0.8015 1.6237 0.8050 0.8029 1.6506 0.7989 0.7687 1.6146 0.8058 0.8084 1.6935 0.7625 0.7906 0.7948 0.7639 0.7603 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.1181 0.1499 0.6241 0.7620 0.6923 0.1530 0.6373 0.6249 0.7590 0.1265 0.1723 0.7482 0.7424 0.1217 0.1182 0.7018 0.1770 0.1112 0.6478 0.1593 0.1631 0.1525 0.7618 0.7618 0.6534 0.5254 0.5271 0.5225 0.2464 0.2503 0.6390 0.7573 0.1294 0.1431 0.1485 0.6638 0.2509 0.1399 0.6879 0.6867 0.1673 0.1212 0.7609 0.6226 0.6441 0.6794 0.6814 0.7700 0.6753 0.6383 0.7599 0.6480 0 1 0 15 0 42 0 44 1 9 2 3 2 11 3 4 3 7 3 27 4 34 5 6 5 8 5 33 5 35 9 10 9 30 10 40 11 12 11 32 11 42 12 13 13 14 13 45 15 22 16 17 16 18 16 24 17 37 18 31 19 20 19 21 19 38 19 43 20 28 22 23 22 24 23 40 25 26 25 27 25 39 26 28 28 29 28 30 31 32 31 33 34 35 34 36 37 38 37 39 40 41 40 43 -0.019685121 -1144.672529586190 -0.39840 0.34487 -0.05353 0.90896 -0.62528 0.28368 2.13131 -0.40346 1.72785 1.75180 4.45273 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 45 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 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 2 239.99100000000004 AuxInfo=1/0/N:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:-1.6262,-1.0225,1.9265;-2.3749,.6495,1.7433;1.4441,-.6036,1.7691;2.1849,.9264,1.5875;3.1291,.7528,1.3504;3.4043,-.4117,-1.6189;3.895,-.611,-2.4233;2.2057,1.4701,2.3817;2.8606,.352,-1.8409;-2.9003,1.4439,1.5322;-3.4619,1.1531,.7923;.983,-1.4729,1.7273;1.4001,-2.0528,2.4028;2.1243,-3.1701,3.5317;2.0989,-4.0241,3.088;-2.2026,-1.541,.372;-.5065,-1.51,-2.0353;-.3427,-.5077,-2.2567;.3232,-1.8528,-1.5156;-2.4754,2.2328,-2.2317;-2.152,2.7161,-1.4364;-2.8316,2.9017,-2.8254;-2.5143,-1.7215,-.5447;-3.1262,-.9792,-.7406;-1.339,-1.5832,-1.4162;1.0772,2.278,-.5964;.2416,2.6619,-.2716;1.4471,1.7859,.1599;-1.4652,3.1808,.0965;-1.6686,4.0709,.4006;-1.9508,2.5647,.7028;1.5262,-2.2981,-.781;1.3554,-2.0379,.1563;2.2336,-1.6974,-1.0871;4.6584,.3448,.7378;4.3514,.0611,-.1447;4.8898,-.4751,1.1857;-.0778,.8931,-2.6082;-.9387,1.3582,-2.6209;.4167,1.3269,-1.8701;-4.0695,.4988,-.8827;-4.9856,.4978,-1.1767;-.6511,-1.1934,1.9207;-3.5941,1.1297,-1.466;-1.9853,-1.5534,2.6444;1.4982,-3.2631,4.2563; 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 1076 RIJ-ON(X) (HFX calculated with O(N)) on functions 1076 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 150 Dim 287 ENuc 1443.4020033236 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.320e-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 0.053 sec Total time needed 0.071 sec 1 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:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:-1.6262,-1.0225,1.9265;-2.3749,.6495,1.7433;1.4441,-.6036,1.7691;2.1849,.9264,1.5875;3.1291,.7528,1.3504;3.4043,-.4117,-1.6189;3.895,-.611,-2.4233;2.2057,1.4701,2.3817;2.8606,.352,-1.8409;-2.9003,1.4439,1.5322;-3.4619,1.1531,.7923;.983,-1.4729,1.7273;1.4001,-2.0528,2.4028;2.1243,-3.1701,3.5317;2.0989,-4.0241,3.088;-2.2026,-1.541,.372;-.5065,-1.51,-2.0353;-.3427,-.5077,-2.2567;.3232,-1.8528,-1.5156;-2.4754,2.2328,-2.2317;-2.152,2.7161,-1.4364;-2.8316,2.9017,-2.8254;-2.5143,-1.7215,-.5447;-3.1262,-.9792,-.7406;-1.339,-1.5832,-1.4162;1.0772,2.278,-.5964;.2416,2.6619,-.2716;1.4471,1.7859,.1599;-1.4652,3.1808,.0965;-1.6686,4.0709,.4006;-1.9508,2.5647,.7028;1.5262,-2.2981,-.781;1.3554,-2.0379,.1563;2.2336,-1.6974,-1.0871;4.6584,.3448,.7378;4.3514,.0611,-.1447;4.8898,-.4751,1.1857;-.0778,.8931,-2.6082;-.9387,1.3582,-2.6209;.4167,1.3269,-1.8701;-4.0695,.4988,-.8827;-4.9856,.4978,-1.1767;-.6511,-1.1934,1.9207;-3.5941,1.1297,-1.466;-1.9853,-1.5534,2.6444;1.4982,-3.2631,4.2563; 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 3262 GEPOL Volume 1722.0713 GEPOL Surface-area 1347.1811 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -1144.79437353 1443.40200332 -2588.19637686 -4438.65887226 1850.46249541 -0.16475283 -2282.27524321 1137.48086968 2.00642956 75.000010481130 75.000010481130 150.000020962259 -75.208141862564 -6.718735715085 -81.926877577648 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.0542 -530.9538 -530.5908 -530.5499 -530.4763 -530.4217 -530.4000 -530.3708 -530.3024 -530.2326 -530.1983 -530.1935 -530.1718 -530.0140 -529.8364 -31.5613 -30.9312 -30.7484 -30.7030 -30.5494 -30.5033 -30.3609 -30.2662 -30.2219 -30.1044 -30.0112 -29.8746 -29.7413 -29.6790 -29.5278 -16.9578 -16.8564 -16.6143 -16.5702 -16.3753 -16.2967 -16.2309 -16.1947 -16.1415 -16.1235 -16.0926 -16.0175 -16.0043 -15.9740 -15.7651 -15.7314 -13.8224 -13.5606 -13.3912 -13.3124 -12.8569 -12.7277 -12.6950 -12.5386 -12.4367 -12.2474 -12.1450 -12.0401 -11.7477 -11.6823 -11.3486 -10.6708 -10.4287 -10.4083 -10.3578 -10.3096 -10.2541 -10.2461 -10.2137 -10.1811 -10.1481 -10.1222 -10.0294 -9.9628 -9.8171 2.4704 3.1748 3.5328 4.1067 4.2189 4.4486 4.8014 4.9613 5.3406 5.5222 6.2047 6.2477 6.4103 6.8392 7.1186 7.4113 7.8773 8.0762 8.3983 8.6494 8.8782 8.9643 9.1891 9.5070 9.6585 9.7685 9.8725 9.8989 10.2169 10.6408 10.8016 20.7303 20.9698 21.6720 22.0861 22.6298 22.8607 23.0448 23.1497 23.2781 23.5084 23.7248 23.9139 24.1279 24.2470 24.4987 24.7192 24.8485 25.0376 25.2218 25.3457 25.6400 25.9014 26.2418 26.2643 26.4737 26.6122 26.6605 26.9369 27.0383 27.2283 27.4667 27.5995 27.8227 27.9497 28.2723 28.5158 28.7075 29.0784 29.7389 30.0369 30.1404 30.2492 30.5297 30.6599 30.7843 30.9770 31.0787 31.3981 31.5362 31.6488 31.8349 31.8949 32.2359 32.3685 32.6852 32.7645 32.8383 32.9980 33.3061 33.3173 33.6377 33.8616 34.1779 34.8328 35.2098 35.2947 35.5187 36.9534 37.5177 37.7000 38.2256 38.6845 39.2387 39.5306 40.4575 40.4930 46.1025 47.0537 47.1211 47.4145 47.4843 47.5503 47.7869 47.9080 47.9312 48.0001 48.0339 48.0539 48.1291 48.1749 48.2239 48.2354 48.2671 48.3026 48.3475 48.3553 48.3987 48.4080 48.4572 48.4763 48.5303 48.5627 48.5858 48.6047 48.6343 48.6754 48.6853 48.8051 48.9128 48.9605 49.0109 49.0632 49.2084 49.7974 49.8313 50.2121 50.2925 51.0144 51.4190 51.7910 52.0058 52.1052 52.8378 53.2174 53.3256 53.4861 53.5372 53.8434 54.2160 54.4174 54.7241 54.7977 55.2465 55.5002 55.6455 64.8551 65.0104 67.9345 68.1237 68.9051 69.0657 69.3499 69.6293 69.9690 70.3179 70.7184 71.2179 71.6004 72.2137 72.4866 72.9809 73.0721 73.7456 74.1590 74.4016 74.6791 74.8607 75.2156 75.2940 75.3986 75.6831 75.7887 75.8719 76.5222 79.3788 79.5441 686.3888 687.5034 688.0147 689.8875 690.9223 692.5818 693.1740 694.0850 694.3489 695.0262 695.7828 696.6740 697.0505 697.3732 698.9268 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 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 H -0.900290 0.459811 0.476415 -0.893126 0.474359 -0.849244 0.485586 0.473141 0.482235 -0.934842 0.453533 -0.935655 0.471242 -0.866913 0.473115 0.468525 -0.928017 0.501476 0.499003 -0.890897 0.476527 0.475988 -0.945480 0.468458 0.501167 -0.951050 0.457321 0.457175 -0.897641 0.471603 0.473245 -0.941571 0.470204 0.466613 -0.901381 0.467943 0.464703 -0.945771 0.465727 0.468658 -0.894379 0.472723 0.482114 0.474779 0.469704 0.473164 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 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 H 8.9003 0.5402 0.5236 8.8931 0.5256 8.8492 0.5144 0.5269 0.5178 8.9348 0.5465 8.9357 0.5288 8.8669 0.5269 0.5315 8.9280 0.4985 0.5010 8.8909 0.5235 0.5240 8.9455 0.5315 0.4988 8.9511 0.5427 0.5428 8.8976 0.5284 0.5268 8.9416 0.5298 0.5334 8.9014 0.5321 0.5353 8.9458 0.5343 0.5313 8.8944 0.5273 0.5179 0.5252 0.5303 0.5268 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.9003 0.4598 0.4764 -0.8931 0.4744 -0.8492 0.4856 0.4731 0.4822 -0.9348 0.4535 -0.9357 0.4712 -0.8669 0.4731 0.4685 -0.9280 0.5015 0.4990 -0.8909 0.4765 0.4760 -0.9455 0.4685 0.5012 -0.9511 0.4573 0.4572 -0.8976 0.4716 0.4732 -0.9416 0.4702 0.4666 -0.9014 0.4679 0.4647 -0.9458 0.4657 0.4687 -0.8944 0.4727 0.4821 0.4748 0.4697 0.4732 1.6924 0.8099 0.7950 1.7023 0.7989 1.7549 0.7489 0.7610 0.7558 1.6138 0.8135 1.6651 0.8031 1.6876 0.7603 0.8055 1.6391 0.7747 0.7783 1.7048 0.7930 0.7594 1.6187 0.8049 0.7756 1.5905 0.8121 0.8145 1.6926 0.7626 0.8015 1.6237 0.8049 0.8030 1.6509 0.7989 0.7687 1.6152 0.8058 0.8085 1.6938 0.7624 0.7906 0.7948 0.7639 0.7603 1.6924 0.8099 0.7950 1.7023 0.7989 1.7549 0.7489 0.7610 0.7558 1.6138 0.8135 1.6651 0.8031 1.6876 0.7603 0.8055 1.6391 0.7747 0.7783 1.7048 0.7930 0.7594 1.6187 0.8049 0.7756 1.5905 0.8121 0.8145 1.6926 0.7626 0.8015 1.6237 0.8049 0.8030 1.6509 0.7989 0.7687 1.6152 0.8058 0.8085 1.6938 0.7624 0.7906 0.7948 0.7639 0.7603 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.1180 0.1498 0.6239 0.7621 0.6923 0.1527 0.6378 0.6243 0.7592 0.1266 0.1728 0.7481 0.7423 0.1220 0.1184 0.7014 0.1770 0.1115 0.6478 0.1589 0.1633 0.1526 0.7618 0.7618 0.6534 0.5252 0.5269 0.5227 0.2466 0.2505 0.6387 0.7574 0.1297 0.1430 0.1489 0.6637 0.2508 0.1399 0.6881 0.6868 0.1666 0.1210 0.7609 0.6227 0.6443 0.6791 0.6812 0.7699 0.6749 0.6391 0.7598 0.6482 0 1 0 15 0 42 0 44 1 9 2 3 2 11 3 4 3 7 3 27 4 34 5 6 5 8 5 33 5 35 9 10 9 30 10 40 11 12 11 32 11 42 12 13 13 14 13 45 15 22 16 17 16 18 16 24 17 37 18 31 19 20 19 21 19 38 19 43 20 28 22 23 22 24 23 40 25 26 25 27 25 39 26 28 28 29 28 30 31 32 31 33 34 35 34 36 37 38 37 39 40 41 40 43 -0.019686440 -1144.672561666189 -0.39999 0.34498 -0.05501 0.89606 -0.62698 0.26908 2.12561 -0.40786 1.71776 1.73957 4.42164 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 45 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 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 2 239.99100000000004 AuxInfo=1/0/N:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:-1.6225,-1.0235,1.9267;-2.379,.6441,1.7428;1.4488,-.6031,1.7692;2.19,.9293,1.5913;3.1343,.756,1.3521;3.4029,-.4164,-1.617;3.9,-.6239,-2.416;2.2121,1.4724,2.3858;2.8589,.3447,-1.8508;-2.9053,1.4379,1.5316;-3.4666,1.1474,.7911;.9868,-1.4718,1.7266;1.402,-2.0518,2.4032;2.1224,-3.1681,3.5355;2.0952,-4.0229,3.0933;-2.2031,-1.5357,.3716;-.5077,-1.5036,-2.0368;-.3429,-.5021,-2.2607;.3219,-1.8487,-1.5185;-2.4753,2.2298,-2.231;-2.1503,2.7105,-1.4345;-2.8315,2.9011,-2.822;-2.5151,-1.7148,-.5452;-3.1289,-.9737,-.7399;-1.3392,-1.5756,-1.4167;1.0807,2.2793,-.5937;.2428,2.6562,-.2668;1.4538,1.7854,.1603;-1.4657,3.1736,.0981;-1.6718,4.0636,.4008;-1.953,2.5574,.703;1.5231,-2.2998,-.783;1.3537,-2.0397,.1545;2.2326,-1.7003,-1.088;4.6599,.3491,.7349;4.3497,.0643,-.1464;4.8902,-.4707,1.184;-.0749,.8985,-2.6129;-.9366,1.3627,-2.624;.4182,1.3285,-1.8719;-4.0769,.5012,-.8824;-4.9925,.5001,-1.1784;-.647,-1.1933,1.9191;-3.5992,1.1293,-1.4668;-1.9798,-1.5573,2.6435;1.4933,-3.2571,4.2587; 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 1076 RIJ-ON(X) (HFX calculated with O(N)) on functions 1076 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 150 Dim 287 ENuc 1443.2436232532 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.322e-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 0.029 sec Total time needed 0.047 sec 1 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:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:-1.6225,-1.0235,1.9267;-2.379,.6441,1.7428;1.4488,-.6031,1.7692;2.19,.9293,1.5913;3.1343,.756,1.3521;3.4029,-.4164,-1.617;3.9,-.6239,-2.416;2.2121,1.4724,2.3858;2.8589,.3447,-1.8508;-2.9053,1.4379,1.5316;-3.4666,1.1474,.7911;.9868,-1.4718,1.7266;1.402,-2.0518,2.4032;2.1224,-3.1681,3.5355;2.0952,-4.0229,3.0933;-2.2031,-1.5357,.3716;-.5077,-1.5036,-2.0368;-.3429,-.5021,-2.2607;.3219,-1.8487,-1.5185;-2.4753,2.2298,-2.231;-2.1503,2.7105,-1.4345;-2.8315,2.9011,-2.822;-2.5151,-1.7148,-.5452;-3.1289,-.9737,-.7399;-1.3392,-1.5756,-1.4167;1.0807,2.2793,-.5937;.2428,2.6562,-.2668;1.4538,1.7854,.1603;-1.4657,3.1736,.0981;-1.6718,4.0636,.4008;-1.953,2.5574,.703;1.5231,-2.2998,-.783;1.3537,-2.0397,.1545;2.2326,-1.7003,-1.088;4.6599,.3491,.7349;4.3497,.0643,-.1464;4.8902,-.4707,1.184;-.0749,.8985,-2.6129;-.9366,1.3627,-2.624;.4182,1.3285,-1.8719;-4.0769,.5012,-.8824;-4.9925,.5001,-1.1784;-.647,-1.1933,1.9191;-3.5992,1.1293,-1.4668;-1.9798,-1.5573,2.6435;1.4933,-3.2571,4.2587; 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 3266 GEPOL Volume 1722.3890 GEPOL Surface-area 1347.2842 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -1144.79443619 1443.24362325 -2588.03805945 -4438.33836173 1850.30030228 -0.16501061 -2282.26512500 1137.47068880 2.00643863 75.000017565119 75.000017565119 150.000035130238 -75.206903891637 -6.718648008018 -81.925551899655 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.0575 -530.9582 -530.5918 -530.5491 -530.4713 -530.4243 -530.4016 -530.3700 -530.3039 -530.2341 -530.1988 -530.1969 -530.1707 -530.0117 -529.8334 -31.5619 -30.9260 -30.7481 -30.6998 -30.5445 -30.5020 -30.3604 -30.2644 -30.2212 -30.1017 -30.0090 -29.8711 -29.7403 -29.6773 -29.5255 -16.9604 -16.8578 -16.6128 -16.5637 -16.3716 -16.2938 -16.2337 -16.1917 -16.1404 -16.1228 -16.0872 -16.0169 -16.0036 -15.9736 -15.7613 -15.7321 -13.8223 -13.5591 -13.3901 -13.3106 -12.8556 -12.7262 -12.6933 -12.5379 -12.4365 -12.2462 -12.1451 -12.0395 -11.7481 -11.6818 -11.3475 -10.6695 -10.4290 -10.4078 -10.3570 -10.3096 -10.2546 -10.2446 -10.2134 -10.1803 -10.1476 -10.1229 -10.0295 -9.9611 -9.8155 2.4692 3.1742 3.5294 4.1070 4.2145 4.4465 4.7999 4.9616 5.3387 5.5200 6.2019 6.2448 6.4144 6.8296 7.1213 7.4067 7.8780 8.0780 8.4022 8.6477 8.8840 8.9688 9.1847 9.5048 9.6573 9.7656 9.8668 9.8947 10.2176 10.6351 10.7951 20.7302 20.9758 21.6782 22.0850 22.6282 22.8617 23.0483 23.1461 23.2771 23.5083 23.7266 23.9151 24.1304 24.2437 24.4937 24.7213 24.8522 25.0380 25.2237 25.3463 25.6405 25.8986 26.2419 26.2696 26.4665 26.6091 26.6571 26.9346 27.0378 27.2207 27.4640 27.5956 27.8211 27.9495 28.2730 28.5126 28.7100 29.0722 29.7428 30.0316 30.1434 30.2603 30.5396 30.6568 30.7837 30.9732 31.0786 31.4014 31.5421 31.6535 31.8363 31.8957 32.2307 32.3647 32.6804 32.7579 32.8390 32.9986 33.2929 33.3149 33.6377 33.8629 34.1788 34.8260 35.2087 35.2903 35.5134 36.9551 37.5168 37.7013 38.2259 38.6820 39.2383 39.5476 40.4589 40.5052 46.1024 47.0544 47.1181 47.4145 47.4831 47.5483 47.7858 47.9088 47.9333 47.9974 48.0332 48.0554 48.1321 48.1771 48.2245 48.2401 48.2683 48.3034 48.3486 48.3574 48.3996 48.4093 48.4591 48.4765 48.5315 48.5631 48.5859 48.6043 48.6349 48.6768 48.6859 48.8097 48.9156 48.9621 49.0128 49.0635 49.2126 49.7956 49.8250 50.2171 50.2964 51.0088 51.4213 51.7915 52.0016 52.1074 52.8403 53.2167 53.3240 53.4871 53.5308 53.8364 54.2267 54.4175 54.7237 54.8081 55.2469 55.4981 55.6573 64.8329 64.9987 67.9319 68.1337 68.9171 69.0707 69.3530 69.6228 69.9751 70.3006 70.7151 71.2315 71.5894 72.1928 72.4720 72.9635 73.0752 73.7407 74.1559 74.4094 74.6892 74.8506 75.2100 75.2868 75.3815 75.6784 75.7581 75.8593 76.5398 79.3634 79.5241 686.3888 687.4990 688.0154 689.8842 690.9270 692.5959 693.1788 694.0897 694.3481 695.0300 695.7920 696.6769 697.0420 697.3608 698.9181 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 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 H -0.900427 0.459841 0.476263 -0.893371 0.474348 -0.849072 0.485696 0.472989 0.482435 -0.935129 0.453671 -0.935522 0.471226 -0.866895 0.473129 0.468574 -0.927960 0.501507 0.498982 -0.890998 0.476547 0.475914 -0.945618 0.468472 0.501217 -0.951120 0.457202 0.456987 -0.897574 0.471635 0.473234 -0.941621 0.470165 0.466663 -0.901390 0.468041 0.464725 -0.945375 0.465825 0.468418 -0.894296 0.472872 0.482133 0.474784 0.469672 0.473203 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 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 H 8.9004 0.5402 0.5237 8.8934 0.5257 8.8491 0.5143 0.5270 0.5176 8.9351 0.5463 8.9355 0.5288 8.8669 0.5269 0.5314 8.9280 0.4985 0.5010 8.8910 0.5235 0.5241 8.9456 0.5315 0.4988 8.9511 0.5428 0.5430 8.8976 0.5284 0.5268 8.9416 0.5298 0.5333 8.9014 0.5320 0.5353 8.9454 0.5342 0.5316 8.8943 0.5271 0.5179 0.5252 0.5303 0.5268 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.9004 0.4598 0.4763 -0.8934 0.4743 -0.8491 0.4857 0.4730 0.4824 -0.9351 0.4537 -0.9355 0.4712 -0.8669 0.4731 0.4686 -0.9280 0.5015 0.4990 -0.8910 0.4765 0.4759 -0.9456 0.4685 0.5012 -0.9511 0.4572 0.4570 -0.8976 0.4716 0.4732 -0.9416 0.4702 0.4667 -0.9014 0.4680 0.4647 -0.9454 0.4658 0.4684 -0.8943 0.4729 0.4821 0.4748 0.4697 0.4732 1.6921 0.8098 0.7952 1.7018 0.7988 1.7554 0.7488 0.7612 0.7556 1.6135 0.8134 1.6652 0.8031 1.6876 0.7603 0.8054 1.6391 0.7748 0.7784 1.7048 0.7930 0.7595 1.6184 0.8049 0.7756 1.5902 0.8122 0.8148 1.6927 0.7626 0.8016 1.6238 0.8049 0.8029 1.6511 0.7989 0.7686 1.6158 0.8057 0.8087 1.6941 0.7623 0.7906 0.7947 0.7640 0.7603 1.6921 0.8098 0.7952 1.7018 0.7988 1.7554 0.7488 0.7612 0.7556 1.6135 0.8134 1.6652 0.8031 1.6876 0.7603 0.8054 1.6391 0.7748 0.7784 1.7048 0.7930 0.7595 1.6184 0.8049 0.7756 1.5902 0.8122 0.8148 1.6927 0.7626 0.8016 1.6238 0.8049 0.8029 1.6511 0.7989 0.7686 1.6158 0.8057 0.8087 1.6941 0.7623 0.7906 0.7947 0.7640 0.7603 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.1180 0.1497 0.6237 0.7621 0.6922 0.1526 0.6382 0.6238 0.7593 0.1266 0.1732 0.7480 0.7422 0.1224 0.1187 0.7009 0.1771 0.1118 0.6477 0.1585 0.1635 0.1527 0.7618 0.7617 0.6534 0.5251 0.5269 0.5228 0.2468 0.2505 0.6382 0.7575 0.1301 0.1428 0.1493 0.6637 0.2506 0.1398 0.6883 0.6870 0.1661 0.1208 0.7609 0.6226 0.6448 0.6787 0.6809 0.7699 0.6746 0.6398 0.7596 0.6483 0 1 0 15 0 42 0 44 1 9 2 3 2 11 3 4 3 7 3 27 4 34 5 6 5 8 5 33 5 35 9 10 9 30 10 40 11 12 11 32 11 42 12 13 13 14 13 45 15 22 16 17 16 18 16 24 17 37 18 31 19 20 19 21 19 38 19 43 20 28 22 23 22 24 23 40 25 26 25 27 25 39 26 28 28 29 28 30 31 32 31 33 34 35 34 36 37 38 37 39 40 41 40 43 -0.019684857 -1144.672591098571 -0.39831 0.34510 -0.05321 0.87329 -0.62918 0.24412 2.12036 -0.41303 1.70733 1.72552 4.38591 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 45 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 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 2 239.99100000000004 AuxInfo=1/0/N:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:-1.618,-1.0256,1.9266;-2.3844,.6357,1.7423;1.4547,-.6011,1.7709;2.1965,.9319,1.5961;3.1408,.761,1.3528;3.404,-.4263,-1.6161;3.9071,-.641,-2.4099;2.2203,1.4748,2.3909;2.8608,.3319,-1.8628;-2.9127,1.4286,1.532;-3.4738,1.1403,.7904;.9922,-1.4696,1.7264;1.4051,-2.0498,2.4047;2.1181,-3.1643,3.5416;2.0894,-4.0206,3.1021;-2.2021,-1.5293,.3697;-.5092,-1.4953,-2.0394;-.3403,-.4947,-2.2639;.3179,-1.8435,-1.5187;-2.4751,2.2261,-2.2305;-2.1509,2.703,-1.4311;-2.8301,2.9007,-2.8186;-2.5161,-1.7068,-.5467;-3.1333,-.9676,-.7381;-1.342,-1.565,-1.4209;1.0847,2.2787,-.5904;.2459,2.6538,-.2631;1.4563,1.7877,.1669;-1.468,3.1619,.1015;-1.6762,4.0524,.4017;-1.9581,2.546,.7049;1.5185,-2.3015,-.7852;1.3536,-2.0396,.1526;2.2301,-1.7037,-1.0906;4.6628,.3543,.7289;4.3486,.0669,-.1505;4.8947,-.4643,1.1798;-.0708,.9054,-2.6187;-.9332,1.3691,-2.6254;.4244,1.3338,-1.8783;-4.0862,.5043,-.8835;-5.0014,.5034,-1.1807;-.6418,-1.1927,1.9175;-3.6065,1.132,-1.4667;-1.9734,-1.5633,2.6414;1.4857,-3.2495,4.2631; 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 1076 RIJ-ON(X) (HFX calculated with O(N)) on functions 1076 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 150 Dim 287 ENuc 1442.9858059495 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.324e-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 0.018 sec Total time needed 0.036 sec 1 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:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:-1.618,-1.0256,1.9266;-2.3844,.6357,1.7423;1.4547,-.6011,1.7709;2.1965,.9319,1.5961;3.1408,.761,1.3528;3.404,-.4263,-1.6161;3.9071,-.641,-2.4099;2.2203,1.4748,2.3909;2.8608,.3319,-1.8628;-2.9127,1.4286,1.532;-3.4738,1.1403,.7904;.9922,-1.4696,1.7264;1.4051,-2.0498,2.4047;2.1181,-3.1643,3.5416;2.0894,-4.0206,3.1021;-2.2021,-1.5293,.3697;-.5092,-1.4953,-2.0394;-.3403,-.4947,-2.2639;.3179,-1.8435,-1.5187;-2.4751,2.2261,-2.2305;-2.1509,2.703,-1.4311;-2.8301,2.9007,-2.8186;-2.5161,-1.7068,-.5467;-3.1333,-.9676,-.7381;-1.342,-1.565,-1.4209;1.0847,2.2787,-.5904;.2459,2.6538,-.2631;1.4563,1.7877,.1669;-1.468,3.1619,.1015;-1.6762,4.0524,.4017;-1.9581,2.546,.7049;1.5185,-2.3015,-.7852;1.3536,-2.0396,.1526;2.2301,-1.7037,-1.0906;4.6628,.3543,.7289;4.3486,.0669,-.1505;4.8947,-.4643,1.1798;-.0708,.9054,-2.6187;-.9332,1.3691,-2.6254;.4244,1.3338,-1.8783;-4.0862,.5043,-.8835;-5.0014,.5034,-1.1807;-.6418,-1.1927,1.9175;-3.6065,1.132,-1.4667;-1.9734,-1.5633,2.6414;1.4857,-3.2495,4.2631; 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 3265 GEPOL Volume 1722.6899 GEPOL Surface-area 1347.3566 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.8s -1144.79449817 1442.98580595 -2587.78030412 -4437.83519258 1850.05488846 -0.16520507 -2282.25479830 1137.46030013 2.00644787 75.000022481896 75.000022481896 150.000044963792 -75.205537970523 -6.718567804865 -81.924105775388 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.0606 -530.9667 -530.5951 -530.5492 -530.4701 -530.4257 -530.4004 -530.3699 -530.3039 -530.2321 -530.2023 -530.1964 -530.1709 -530.0100 -529.8340 -31.5626 -30.9273 -30.7478 -30.6973 -30.5410 -30.5006 -30.3583 -30.2612 -30.2194 -30.0990 -30.0067 -29.8679 -29.7373 -29.6754 -29.5240 -16.9632 -16.8559 -16.6125 -16.5561 -16.3664 -16.2909 -16.2355 -16.1860 -16.1389 -16.1226 -16.0749 -16.0158 -16.0008 -15.9731 -15.7547 -15.7319 -13.8216 -13.5619 -13.3930 -13.3107 -12.8545 -12.7255 -12.6915 -12.5387 -12.4369 -12.2485 -12.1439 -12.0390 -11.7477 -11.6830 -11.3470 -10.6705 -10.4282 -10.4065 -10.3571 -10.3090 -10.2560 -10.2434 -10.2139 -10.1790 -10.1472 -10.1244 -10.0286 -9.9597 -9.8138 2.4696 3.1739 3.5259 4.1073 4.2082 4.4447 4.7978 4.9619 5.3371 5.5172 6.1981 6.2415 6.4193 6.8142 7.1252 7.4018 7.8791 8.0787 8.4053 8.6471 8.8899 8.9741 9.1796 9.5016 9.6519 9.7668 9.8615 9.8928 10.2184 10.6284 10.7896 20.7233 20.9787 21.6793 22.0826 22.6284 22.8672 23.0500 23.1421 23.2741 23.5116 23.7327 23.9200 24.1313 24.2411 24.4908 24.7246 24.8529 25.0355 25.2212 25.3513 25.6281 25.8977 26.2424 26.2692 26.4532 26.6076 26.6554 26.9349 27.0394 27.2158 27.4616 27.5955 27.8181 27.9474 28.2763 28.5065 28.7137 29.0842 29.7506 30.0193 30.1472 30.2757 30.5532 30.6564 30.7849 30.9753 31.0805 31.4020 31.5504 31.6615 31.8374 31.8905 32.2204 32.3617 32.6778 32.7526 32.8336 33.0017 33.2754 33.3212 33.6364 33.8578 34.1812 34.8170 35.2045 35.2811 35.5055 36.9571 37.5092 37.7055 38.2242 38.6623 39.2384 39.5625 40.4530 40.5254 46.1031 47.0536 47.1166 47.4114 47.4805 47.5433 47.7763 47.9101 47.9350 47.9934 48.0323 48.0568 48.1344 48.1817 48.2260 48.2465 48.2687 48.3042 48.3502 48.3588 48.4013 48.4122 48.4626 48.4772 48.5336 48.5619 48.5857 48.6048 48.6363 48.6735 48.6816 48.8124 48.9150 48.9607 49.0152 49.0671 49.2110 49.7951 49.8206 50.2203 50.2987 51.0080 51.4238 51.7952 52.0016 52.1123 52.8399 53.2143 53.3207 53.4913 53.5248 53.8272 54.2409 54.4168 54.7237 54.8223 55.2479 55.5036 55.6584 64.8158 64.9862 67.9320 68.1475 68.9278 69.0751 69.3539 69.6200 69.9782 70.2843 70.7204 71.2498 71.5785 72.1711 72.4524 72.9628 73.0948 73.7402 74.1395 74.4204 74.6655 74.8515 75.2038 75.2786 75.3803 75.6593 75.7344 75.8512 76.5536 79.3453 79.4935 686.3886 687.4935 688.0183 689.8832 690.9339 692.6078 693.1856 694.0823 694.3559 695.0327 695.8052 696.6833 697.0304 697.3461 698.9136 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 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 H -0.900575 0.459997 0.476164 -0.893436 0.474345 -0.848797 0.485813 0.472935 0.482643 -0.935445 0.453856 -0.935538 0.471210 -0.866817 0.473171 0.468633 -0.927838 0.501467 0.498925 -0.891071 0.476598 0.475853 -0.945722 0.468498 0.501230 -0.951047 0.456976 0.456733 -0.897597 0.471561 0.473192 -0.941619 0.470050 0.466703 -0.901509 0.468175 0.464693 -0.945085 0.465868 0.468312 -0.894308 0.473014 0.482128 0.474754 0.469673 0.473234 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 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 H 8.9006 0.5400 0.5238 8.8934 0.5257 8.8488 0.5142 0.5271 0.5174 8.9354 0.5461 8.9355 0.5288 8.8668 0.5268 0.5314 8.9278 0.4985 0.5011 8.8911 0.5234 0.5241 8.9457 0.5315 0.4988 8.9510 0.5430 0.5433 8.8976 0.5284 0.5268 8.9416 0.5299 0.5333 8.9015 0.5318 0.5353 8.9451 0.5341 0.5317 8.8943 0.5270 0.5179 0.5252 0.5303 0.5268 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.9006 0.4600 0.4762 -0.8934 0.4743 -0.8488 0.4858 0.4729 0.4826 -0.9354 0.4539 -0.9355 0.4712 -0.8668 0.4732 0.4686 -0.9278 0.5015 0.4989 -0.8911 0.4766 0.4759 -0.9457 0.4685 0.5012 -0.9510 0.4570 0.4567 -0.8976 0.4716 0.4732 -0.9416 0.4701 0.4667 -0.9015 0.4682 0.4647 -0.9451 0.4659 0.4683 -0.8943 0.4730 0.4821 0.4748 0.4697 0.4732 1.6919 0.8097 0.7953 1.7017 0.7987 1.7562 0.7487 0.7612 0.7553 1.6133 0.8134 1.6652 0.8031 1.6878 0.7602 0.8053 1.6392 0.7749 0.7784 1.7048 0.7930 0.7595 1.6183 0.8049 0.7756 1.5901 0.8122 0.8150 1.6926 0.7626 0.8016 1.6240 0.8049 0.8028 1.6510 0.7988 0.7686 1.6164 0.8057 0.8088 1.6941 0.7622 0.7906 0.7947 0.7639 0.7603 1.6919 0.8097 0.7953 1.7017 0.7987 1.7562 0.7487 0.7612 0.7553 1.6133 0.8134 1.6652 0.8031 1.6878 0.7602 0.8053 1.6392 0.7749 0.7784 1.7048 0.7930 0.7595 1.6183 0.8049 0.7756 1.5901 0.8122 0.8150 1.6926 0.7626 0.8016 1.6240 0.8049 0.8028 1.6510 0.7988 0.7686 1.6164 0.8057 0.8088 1.6941 0.7622 0.7906 0.7947 0.7639 0.7603 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.1181 0.1496 0.6235 0.7621 0.6918 0.1525 0.6384 0.6236 0.7594 0.1267 0.1734 0.7478 0.7422 0.1229 0.1190 0.7005 0.1775 0.1121 0.6475 0.1581 0.1637 0.1530 0.7617 0.7617 0.6534 0.5250 0.5269 0.5230 0.2470 0.2506 0.6376 0.7576 0.1305 0.1428 0.1498 0.6637 0.2505 0.1397 0.6890 0.6872 0.1653 0.1204 0.7610 0.6223 0.6452 0.6783 0.6805 0.7699 0.6741 0.6406 0.7595 0.6483 0 1 0 15 0 42 0 44 1 9 2 3 2 11 3 4 3 7 3 27 4 34 5 6 5 8 5 33 5 35 9 10 9 30 10 40 11 12 11 32 11 42 12 13 13 14 13 45 15 22 16 17 16 18 16 24 17 37 18 31 19 20 19 21 19 38 19 43 20 28 22 23 22 24 23 40 25 26 25 27 25 39 26 28 28 29 28 30 31 32 31 33 34 35 34 36 37 38 37 39 40 41 40 43 -0.019677846 -1144.672620553940 -0.39378 0.34713 -0.04666 0.87074 -0.63237 0.23836 2.12122 -0.41786 1.70336 1.72059 4.37340 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 45 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 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 2 239.99100000000004 AuxInfo=1/0/N:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:-1.617,-1.0267,1.9258;-2.3867,.632,1.7429;1.4564,-.5986,1.7715;2.1981,.9329,1.5959;3.1418,.7607,1.3528;3.4077,-.4329,-1.6182;3.9089,-.6468,-2.4126;2.2225,1.4754,2.3909;2.8655,.3252,-1.8646;-2.9152,1.4248,1.5333;-3.4773,1.1378,.7921;.9939,-1.4672,1.727;1.4064,-2.0475,2.4056;2.1145,-3.1614,3.5447;2.0862,-4.0182,3.1063;-2.2032,-1.5276,.3685;-.5098,-1.4929,-2.0411;-.3406,-.4923,-2.2651;.3183,-1.8416,-1.5223;-2.4749,2.2251,-2.2302;-2.151,2.7014,-1.4303;-2.8286,2.9004,-2.8182;-2.5166,-1.7045,-.5482;-3.1333,-.9651,-.7397;-1.3411,-1.5631,-1.4204;1.0855,2.2811,-.5894;.2455,2.651,-.2591;1.458,1.7884,.1665;-1.4711,3.1572,.1038;-1.6787,4.0479,.4038;-1.961,2.5412,.7074;1.5162,-2.3003,-.7856;1.3508,-2.0387,.1522;2.2292,-1.7034,-1.0893;4.6643,.3559,.725;4.3505,.0667,-.1538;4.8998,-.4613,1.1761;-.0683,.9081,-2.6177;-.9307,1.3716,-2.6256;.4248,1.3356,-1.8753;-4.0887,.5061,-.884;-5.0037,.505,-1.1815;-.6407,-1.193,1.9173;-3.608,1.1321,-1.4683;-1.9725,-1.5649,2.64;1.4826,-3.2471,4.2662; 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 1076 RIJ-ON(X) (HFX calculated with O(N)) on functions 1076 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 150 Dim 287 ENuc 1442.9100639138 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.325e-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 0.027 sec Total time needed 0.045 sec 1 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:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:-1.617,-1.0267,1.9258;-2.3867,.632,1.7429;1.4564,-.5986,1.7715;2.1981,.9329,1.5959;3.1418,.7607,1.3528;3.4077,-.4329,-1.6182;3.9089,-.6468,-2.4126;2.2225,1.4754,2.3909;2.8655,.3252,-1.8646;-2.9152,1.4248,1.5333;-3.4773,1.1378,.7921;.9939,-1.4672,1.727;1.4064,-2.0475,2.4056;2.1145,-3.1614,3.5447;2.0862,-4.0182,3.1063;-2.2032,-1.5276,.3685;-.5098,-1.4929,-2.0411;-.3406,-.4923,-2.2651;.3183,-1.8416,-1.5223;-2.4749,2.2251,-2.2302;-2.151,2.7014,-1.4303;-2.8286,2.9004,-2.8182;-2.5166,-1.7045,-.5482;-3.1333,-.9651,-.7397;-1.3411,-1.5631,-1.4204;1.0855,2.2811,-.5894;.2455,2.651,-.2591;1.458,1.7884,.1665;-1.4711,3.1572,.1038;-1.6787,4.0479,.4038;-1.961,2.5412,.7074;1.5162,-2.3003,-.7856;1.3508,-2.0387,.1522;2.2292,-1.7034,-1.0893;4.6643,.3559,.725;4.3505,.0667,-.1538;4.8998,-.4613,1.1761;-.0683,.9081,-2.6177;-.9307,1.3716,-2.6256;.4248,1.3356,-1.8753;-4.0887,.5061,-.884;-5.0037,.505,-1.1815;-.6407,-1.193,1.9173;-3.608,1.1321,-1.4683;-1.9725,-1.5649,2.64;1.4826,-3.2471,4.2662; 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 3263 GEPOL Volume 1722.5721 GEPOL Surface-area 1347.2197 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.7s -1144.79450046 1442.91006391 -2587.70456437 -4437.68462419 1849.98005982 -0.16522139 -2282.26349119 1137.46899074 2.00644018 75.000024847407 75.000024847407 150.000049694813 -75.206462916822 -6.718653447237 -81.925116364059 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.0604 -530.9704 -530.5972 -530.5486 -530.4744 -530.4236 -530.3973 -530.3703 -530.3032 -530.2297 -530.2022 -530.1990 -530.1726 -530.0105 -529.8382 -31.5628 -30.9394 -30.7479 -30.7002 -30.5450 -30.5020 -30.3579 -30.2611 -30.2203 -30.1002 -30.0083 -29.8695 -29.7368 -29.6761 -29.5255 -16.9644 -16.8549 -16.6125 -16.5620 -16.3672 -16.2933 -16.2361 -16.1873 -16.1400 -16.1237 -16.0738 -16.0158 -16.0000 -15.9741 -15.7569 -15.7302 -13.8212 -13.5659 -13.3958 -13.3128 -12.8569 -12.7272 -12.6909 -12.5410 -12.4371 -12.2488 -12.1447 -12.0405 -11.7484 -11.6860 -11.3469 -10.6749 -10.4289 -10.4070 -10.3583 -10.3080 -10.2569 -10.2438 -10.2127 -10.1803 -10.1474 -10.1250 -10.0280 -9.9594 -9.8161 2.4715 3.1753 3.5278 4.1085 4.2085 4.4458 4.7978 4.9626 5.3384 5.5190 6.1993 6.2418 6.4222 6.8123 7.1265 7.4018 7.8813 8.0797 8.4050 8.6484 8.8912 8.9754 9.1801 9.5002 9.6521 9.7710 9.8585 9.8970 10.2222 10.6292 10.7895 20.7237 20.9808 21.6772 22.0783 22.6281 22.8692 23.0511 23.1395 23.2704 23.5136 23.7317 23.9206 24.1293 24.2403 24.4883 24.7155 24.8490 25.0308 25.2200 25.3533 25.6253 25.8973 26.2461 26.2689 26.4548 26.6114 26.6557 26.9384 27.0433 27.2215 27.4643 27.5991 27.8230 27.9566 28.2800 28.5049 28.7146 29.0769 29.7542 30.0147 30.1457 30.2740 30.5553 30.6577 30.7804 30.9751 31.0845 31.3991 31.5555 31.6630 31.8339 31.8892 32.2232 32.3615 32.6739 32.7551 32.8321 33.0043 33.2754 33.3239 33.6355 33.8633 34.1829 34.8120 35.2031 35.2668 35.5059 36.9560 37.5090 37.7056 38.2241 38.6591 39.2345 39.5700 40.4508 40.5209 46.1040 47.0546 47.1149 47.4058 47.4780 47.5432 47.7663 47.9113 47.9348 47.9923 48.0285 48.0567 48.1324 48.1839 48.2241 48.2464 48.2662 48.3030 48.3489 48.3584 48.4013 48.4115 48.4629 48.4753 48.5333 48.5607 48.5858 48.6040 48.6358 48.6706 48.6815 48.8113 48.9105 48.9583 49.0146 49.0676 49.2121 49.7930 49.8199 50.2191 50.2957 51.0090 51.4235 51.7906 51.9970 52.1111 52.8334 53.2166 53.3179 53.4941 53.5251 53.8240 54.2456 54.4166 54.7264 54.8228 55.2576 55.5072 55.6484 64.8324 64.9926 67.9374 68.1527 68.9348 69.0686 69.3580 69.6234 69.9813 70.2856 70.7296 71.2520 71.5665 72.1874 72.4585 72.9866 73.0938 73.7399 74.1487 74.4272 74.6559 74.8464 75.2143 75.2717 75.3869 75.6769 75.7394 75.8490 76.5621 79.3432 79.5025 686.3911 687.4916 688.0216 689.8802 690.9411 692.6044 693.1939 694.0764 694.3594 695.0227 695.8126 696.6835 697.0326 697.3493 698.9142 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 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 H -0.900632 0.460133 0.476189 -0.893359 0.474393 -0.848753 0.485885 0.473022 0.482609 -0.935538 0.453955 -0.935713 0.471257 -0.866803 0.473200 0.468711 -0.927800 0.501451 0.498948 -0.891156 0.476649 0.475800 -0.945673 0.468470 0.501234 -0.950763 0.456837 0.456735 -0.897727 0.471476 0.473227 -0.941699 0.470033 0.466794 -0.901630 0.468196 0.464658 -0.945071 0.465822 0.468203 -0.894354 0.472997 0.482148 0.474729 0.469682 0.473229 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 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 H 8.9006 0.5399 0.5238 8.8934 0.5256 8.8488 0.5141 0.5270 0.5174 8.9355 0.5460 8.9357 0.5287 8.8668 0.5268 0.5313 8.9278 0.4985 0.5011 8.8912 0.5234 0.5242 8.9457 0.5315 0.4988 8.9508 0.5432 0.5433 8.8977 0.5285 0.5268 8.9417 0.5300 0.5332 8.9016 0.5318 0.5353 8.9451 0.5342 0.5318 8.8944 0.5270 0.5179 0.5253 0.5303 0.5268 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.9006 0.4601 0.4762 -0.8934 0.4744 -0.8488 0.4859 0.4730 0.4826 -0.9355 0.4540 -0.9357 0.4713 -0.8668 0.4732 0.4687 -0.9278 0.5015 0.4989 -0.8912 0.4766 0.4758 -0.9457 0.4685 0.5012 -0.9508 0.4568 0.4567 -0.8977 0.4715 0.4732 -0.9417 0.4700 0.4668 -0.9016 0.4682 0.4647 -0.9451 0.4658 0.4682 -0.8944 0.4730 0.4821 0.4747 0.4697 0.4732 1.6918 0.8096 0.7952 1.7018 0.7987 1.7563 0.7486 0.7611 0.7552 1.6133 0.8133 1.6650 0.8030 1.6879 0.7602 0.8052 1.6393 0.7750 0.7784 1.7047 0.7929 0.7596 1.6183 0.8050 0.7756 1.5905 0.8122 0.8149 1.6923 0.7627 0.8016 1.6239 0.8049 0.8027 1.6508 0.7988 0.7687 1.6164 0.8058 0.8089 1.6939 0.7622 0.7907 0.7948 0.7639 0.7603 1.6918 0.8096 0.7952 1.7018 0.7987 1.7563 0.7486 0.7611 0.7552 1.6133 0.8133 1.6650 0.8030 1.6879 0.7602 0.8052 1.6393 0.7750 0.7784 1.7047 0.7929 0.7596 1.6183 0.8050 0.7756 1.5905 0.8122 0.8149 1.6923 0.7627 0.8016 1.6239 0.8049 0.8027 1.6508 0.7988 0.7687 1.6164 0.8058 0.8089 1.6939 0.7622 0.7907 0.7948 0.7639 0.7603 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.1182 0.1495 0.6234 0.7621 0.6915 0.1526 0.6383 0.6238 0.7593 0.1266 0.1732 0.7478 0.7423 0.1230 0.1189 0.7004 0.1778 0.1120 0.6474 0.1580 0.1638 0.1530 0.7617 0.7617 0.6534 0.5251 0.5269 0.5230 0.2470 0.2505 0.6374 0.7576 0.1305 0.1428 0.1500 0.6637 0.2504 0.1397 0.6894 0.6874 0.1655 0.1201 0.7610 0.6220 0.6454 0.6781 0.6805 0.7699 0.6741 0.6406 0.7595 0.6483 0 1 0 15 0 42 0 44 1 9 2 3 2 11 3 4 3 7 3 27 4 34 5 6 5 8 5 33 5 35 9 10 9 30 10 40 11 12 11 32 11 42 12 13 13 14 13 45 15 22 16 17 16 18 16 24 17 37 18 31 19 20 19 21 19 38 19 43 20 28 22 23 22 24 23 40 25 26 25 27 25 39 26 28 28 29 28 30 31 32 31 33 34 35 34 36 37 38 37 39 40 41 40 43 -0.019674717 -1144.672631841525 -0.38815 0.34936 -0.03878 0.86160 -0.63436 0.22724 2.12455 -0.41735 1.70719 1.72269 4.37872 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 45 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 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 2 239.99100000000004 AuxInfo=1/0/N:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:-1.617,-1.0267,1.9258;-2.3867,.632,1.7429;1.4564,-.5986,1.7715;2.1981,.9329,1.5959;3.1418,.7607,1.3528;3.4077,-.4329,-1.6182;3.9089,-.6468,-2.4126;2.2225,1.4754,2.3909;2.8655,.3252,-1.8646;-2.9152,1.4248,1.5333;-3.4773,1.1378,.7921;.9939,-1.4672,1.727;1.4064,-2.0475,2.4056;2.1145,-3.1614,3.5447;2.0862,-4.0182,3.1063;-2.2032,-1.5276,.3685;-.5098,-1.4929,-2.0411;-.3406,-.4923,-2.2651;.3183,-1.8416,-1.5223;-2.4749,2.2251,-2.2302;-2.151,2.7014,-1.4303;-2.8286,2.9004,-2.8182;-2.5166,-1.7045,-.5482;-3.1333,-.9651,-.7397;-1.3411,-1.5631,-1.4204;1.0855,2.2811,-.5894;.2455,2.651,-.2591;1.458,1.7884,.1665;-1.4711,3.1572,.1038;-1.6787,4.0479,.4038;-1.961,2.5412,.7074;1.5162,-2.3003,-.7856;1.3508,-2.0387,.1522;2.2292,-1.7034,-1.0893;4.6643,.3559,.725;4.3505,.0667,-.1538;4.8998,-.4613,1.1761;-.0683,.9081,-2.6177;-.9307,1.3716,-2.6256;.4248,1.3356,-1.8753;-4.0887,.5061,-.884;-5.0037,.505,-1.1815;-.6407,-1.193,1.9173;-3.608,1.1321,-1.4683;-1.9725,-1.5649,2.64;1.4826,-3.2471,4.2662; 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 1076 RIJ-ON(X) (HFX calculated with O(N)) on functions 1076 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 150 Dim 287 ENuc 1442.9100639138 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.325e-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 0.031 sec Total time needed 0.050 sec 1 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:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:-1.617,-1.0267,1.9258;-2.3867,.632,1.7429;1.4564,-.5986,1.7715;2.1981,.9329,1.5959;3.1418,.7607,1.3528;3.4077,-.4329,-1.6182;3.9089,-.6468,-2.4126;2.2225,1.4754,2.3909;2.8655,.3252,-1.8646;-2.9152,1.4248,1.5333;-3.4773,1.1378,.7921;.9939,-1.4672,1.727;1.4064,-2.0475,2.4056;2.1145,-3.1614,3.5447;2.0862,-4.0182,3.1063;-2.2032,-1.5276,.3685;-.5098,-1.4929,-2.0411;-.3406,-.4923,-2.2651;.3183,-1.8416,-1.5223;-2.4749,2.2251,-2.2302;-2.151,2.7014,-1.4303;-2.8286,2.9004,-2.8182;-2.5166,-1.7045,-.5482;-3.1333,-.9651,-.7397;-1.3411,-1.5631,-1.4204;1.0855,2.2811,-.5894;.2455,2.651,-.2591;1.458,1.7884,.1665;-1.4711,3.1572,.1038;-1.6787,4.0479,.4038;-1.961,2.5412,.7074;1.5162,-2.3003,-.7856;1.3508,-2.0387,.1522;2.2292,-1.7034,-1.0893;4.6643,.3559,.725;4.3505,.0667,-.1538;4.8998,-.4613,1.1761;-.0683,.9081,-2.6177;-.9307,1.3716,-2.6256;.4248,1.3356,-1.8753;-4.0887,.5061,-.884;-5.0037,.505,-1.1815;-.6407,-1.193,1.9173;-3.608,1.1321,-1.4683;-1.9725,-1.5649,2.64;1.4826,-3.2471,4.2662; 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 3263 GEPOL Volume 1722.5721 GEPOL Surface-area 1347.2197 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.7s -1144.79447971 1442.91006391 -2587.70454362 -4437.68348363 1849.97894001 -0.16522112 -2282.26220783 1137.46772812 2.00644128 75.000024847880 75.000024847880 150.000049695761 -75.206425814244 -6.718652122013 -81.925077936257 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.0607 -530.9654 -530.5949 -530.5486 -530.4726 -530.4238 -530.3970 -530.3695 -530.3024 -530.2299 -530.2020 -530.1981 -530.1720 -530.0096 -529.8393 -31.5629 -30.9374 -30.7478 -30.6996 -30.5443 -30.5017 -30.3576 -30.2608 -30.2200 -30.1000 -30.0080 -29.8693 -29.7367 -29.6759 -29.5257 -16.9645 -16.8548 -16.6124 -16.5605 -16.3670 -16.2928 -16.2360 -16.1866 -16.1398 -16.1236 -16.0735 -16.0156 -15.9997 -15.9739 -15.7568 -15.7302 -13.8210 -13.5655 -13.3953 -13.3125 -12.8566 -12.7268 -12.6906 -12.5409 -12.4369 -12.2485 -12.1443 -12.0401 -11.7481 -11.6860 -11.3467 -10.6731 -10.4286 -10.4066 -10.3580 -10.3078 -10.2568 -10.2435 -10.2125 -10.1799 -10.1472 -10.1248 -10.0279 -9.9591 -9.8166 2.4718 3.1755 3.5281 4.1087 4.2088 4.4460 4.7981 4.9627 5.3387 5.5193 6.1997 6.2420 6.4224 6.8128 7.1266 7.4019 7.8815 8.0800 8.4051 8.6486 8.8915 8.9754 9.1801 9.5002 9.6522 9.7710 9.8585 9.8971 10.2223 10.6293 10.7895 20.7240 20.9809 21.6774 22.0783 22.6282 22.8693 23.0512 23.1396 23.2706 23.5137 23.7319 23.9207 24.1295 24.2404 24.4884 24.7157 24.8491 25.0311 25.2202 25.3535 25.6255 25.8976 26.2463 26.2691 26.4548 26.6116 26.6559 26.9386 27.0435 27.2219 27.4647 27.5995 27.8233 27.9568 28.2800 28.5051 28.7148 29.0770 29.7544 30.0149 30.1459 30.2741 30.5562 30.6581 30.7809 30.9755 31.0849 31.3996 31.5556 31.6634 31.8341 31.8894 32.2235 32.3618 32.6743 32.7555 32.8322 33.0046 33.2759 33.3241 33.6359 33.8633 34.1831 34.8121 35.2033 35.2672 35.5060 36.9562 37.5094 37.7059 38.2244 38.6591 39.2346 39.5701 40.4508 40.5210 46.1042 47.0546 47.1149 47.4062 47.4786 47.5438 47.7671 47.9115 47.9355 47.9925 48.0296 48.0569 48.1327 48.1839 48.2243 48.2467 48.2665 48.3032 48.3495 48.3585 48.4015 48.4116 48.4631 48.4755 48.5335 48.5608 48.5860 48.6042 48.6360 48.6704 48.6817 48.8116 48.9109 48.9585 49.0148 49.0674 49.2119 49.7931 49.8201 50.2192 50.2957 51.0094 51.4237 51.7906 51.9972 52.1113 52.8335 53.2167 53.3181 53.4943 53.5252 53.8244 54.2457 54.4169 54.7265 54.8230 55.2580 55.5074 55.6484 64.8338 64.9933 67.9379 68.1528 68.9349 69.0688 69.3582 69.6236 69.9815 70.2857 70.7298 71.2521 71.5664 72.1885 72.4591 72.9868 73.0938 73.7404 74.1487 74.4273 74.6559 74.8465 75.2143 75.2718 75.3870 75.6770 75.7394 75.8491 76.5623 79.3431 79.5026 686.3917 687.4945 688.0227 689.8808 690.9424 692.6050 693.1947 694.0764 694.3597 695.0236 695.8132 696.6840 697.0327 697.3495 698.9141 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 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 H -0.900625 0.460135 0.476190 -0.893330 0.474383 -0.848684 0.485871 0.473015 0.482578 -0.935535 0.453958 -0.935723 0.471256 -0.866774 0.473182 0.468710 -0.927805 0.501451 0.498951 -0.891161 0.476655 0.475794 -0.945664 0.468469 0.501229 -0.950763 0.456823 0.456741 -0.897723 0.471469 0.473228 -0.941692 0.470027 0.466784 -0.901624 0.468178 0.464655 -0.945069 0.465819 0.468205 -0.894359 0.473000 0.482148 0.474730 0.469676 0.473221 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 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 H 8.9006 0.5399 0.5238 8.8933 0.5256 8.8487 0.5141 0.5270 0.5174 8.9355 0.5460 8.9357 0.5287 8.8668 0.5268 0.5313 8.9278 0.4985 0.5010 8.8912 0.5233 0.5242 8.9457 0.5315 0.4988 8.9508 0.5432 0.5433 8.8977 0.5285 0.5268 8.9417 0.5300 0.5332 8.9016 0.5318 0.5353 8.9451 0.5342 0.5318 8.8944 0.5270 0.5179 0.5253 0.5303 0.5268 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.9006 0.4601 0.4762 -0.8933 0.4744 -0.8487 0.4859 0.4730 0.4826 -0.9355 0.4540 -0.9357 0.4713 -0.8668 0.4732 0.4687 -0.9278 0.5015 0.4990 -0.8912 0.4767 0.4758 -0.9457 0.4685 0.5012 -0.9508 0.4568 0.4567 -0.8977 0.4715 0.4732 -0.9417 0.4700 0.4668 -0.9016 0.4682 0.4647 -0.9451 0.4658 0.4682 -0.8944 0.4730 0.4821 0.4747 0.4697 0.4732 1.6918 0.8097 0.7952 1.7019 0.7987 1.7564 0.7486 0.7611 0.7552 1.6133 0.8133 1.6650 0.8030 1.6879 0.7602 0.8052 1.6393 0.7750 0.7784 1.7047 0.7929 0.7596 1.6183 0.8050 0.7756 1.5905 0.8122 0.8149 1.6923 0.7627 0.8016 1.6239 0.8049 0.8027 1.6508 0.7988 0.7687 1.6164 0.8058 0.8089 1.6939 0.7622 0.7907 0.7948 0.7639 0.7603 1.6918 0.8097 0.7952 1.7019 0.7987 1.7564 0.7486 0.7611 0.7552 1.6133 0.8133 1.6650 0.8030 1.6879 0.7602 0.8052 1.6393 0.7750 0.7784 1.7047 0.7929 0.7596 1.6183 0.8050 0.7756 1.5905 0.8122 0.8149 1.6923 0.7627 0.8016 1.6239 0.8049 0.8027 1.6508 0.7988 0.7687 1.6164 0.8058 0.8089 1.6939 0.7622 0.7907 0.7948 0.7639 0.7603 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1183 0.1495 0.6234 0.7621 0.6915 0.1526 0.6383 0.6238 0.7593 0.1266 0.1732 0.7479 0.7424 0.1230 0.1189 0.7004 0.1778 0.1120 0.6474 0.1580 0.1638 0.1530 0.7617 0.7617 0.6534 0.5251 0.5269 0.5230 0.2470 0.2505 0.6374 0.7576 0.1305 0.1428 0.1500 0.6637 0.2504 0.1397 0.6894 0.6874 0.1655 0.1201 0.7610 0.6219 0.6454 0.6781 0.6805 0.7699 0.6741 0.6406 0.7595 0.6483 0 1 0 15 0 42 0 44 1 9 2 3 2 11 3 4 3 7 3 27 4 34 5 6 5 8 5 33 5 35 9 10 9 30 10 40 11 12 11 32 11 42 12 13 13 14 13 45 15 22 16 17 16 18 16 24 17 37 18 31 19 20 19 21 19 38 19 43 20 28 22 23 22 24 23 40 25 26 25 27 25 39 26 28 28 29 28 30 31 32 31 33 34 35 34 36 37 38 37 39 40 41 40 43 -0.019674717 -1144.672611088539 -0.38815 0.34943 -0.03872 0.86160 -0.63438 0.22722 2.12455 -0.41733 1.70721 1.72270 4.37875