Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:1.1828,-.5316,-.7468;-2.2462,.984,-2.8217;2.4342,1.779,1.9104;-.9116,-.6608,.9605;-.1734,-.6106,.3075;.8411,1.9618,-1.8805;1.0579,1.1339,-1.405;-1.715,-.8215,.4213;.0908,2.3385,-1.3829;-2.9478,1.1664,-2.1677;-2.5258,1.7885,-1.5439;1.9866,2.5054,1.4249;2.0478,2.2526,.4927;-1.4733,2.8347,-.5009;-1.6465,3.7802,-.4505;-1.2498,2.5498,.4181;-2.9905,-1.0871,-.7645;-3.0202,-.2499,-1.3004;-3.8798,-1.2155,-.4187;3.0106,.3848,2.8412;3.7791,.4931,3.411;2.2477,.1915,3.4416;-1.8509,-3.1779,-2.1135;-2.305,-2.4479,-1.6423;-2.3647,-3.3017,-2.9174;-.686,.6421,-3.7528;-.097,1.1664,-3.1634;-.6042,1.045,-4.6236;.3827,-2.4119,2.6394;-.1993,-1.8999,2.0413;1.2422,-2.3787,2.1894;.8054,-.2216,4.2537;.6176,-1.0513,3.76;.2014,.4233,3.8653;.4198,-1.8838,-2.9736;.0559,-1.083,-3.3893;-.3725,-2.3808,-2.6732;2.7794,-1.7193,1.1413;3.6047,-2.2026,1.021;2.9879,-.9773,1.751;-.6829,1.9061,1.9105;.2677,2.1116,1.7813;1.8588,-.9887,-.2055;-.7758,.9672,1.6391;.9727,-1.1097,-1.5179; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1446.6257387906 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.143e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.030 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:1.1828,-.5316,-.7468;-2.2462,.984,-2.8217;2.4342,1.779,1.9104;-.9116,-.6608,.9605;-.1734,-.6106,.3075;.8411,1.9618,-1.8805;1.0579,1.1339,-1.405;-1.715,-.8215,.4213;.0908,2.3385,-1.3829;-2.9478,1.1664,-2.1677;-2.5258,1.7885,-1.5439;1.9866,2.5054,1.4249;2.0478,2.2526,.4927;-1.4733,2.8347,-.5009;-1.6465,3.7802,-.4505;-1.2498,2.5498,.4181;-2.9905,-1.0871,-.7645;-3.0202,-.2499,-1.3004;-3.8798,-1.2155,-.4187;3.0106,.3848,2.8412;3.7791,.4931,3.411;2.2477,.1915,3.4416;-1.8509,-3.1779,-2.1135;-2.305,-2.4479,-1.6423;-2.3647,-3.3017,-2.9174;-.686,.6421,-3.7528;-.097,1.1664,-3.1634;-.6042,1.045,-4.6236;.3827,-2.4119,2.6394;-.1993,-1.8999,2.0413;1.2422,-2.3787,2.1894;.8054,-.2216,4.2537;.6176,-1.0513,3.76;.2014,.4233,3.8653;.4198,-1.8838,-2.9736;.0559,-1.083,-3.3893;-.3725,-2.3808,-2.6732;2.7794,-1.7193,1.1413;3.6047,-2.2026,1.021;2.9879,-.9773,1.751;-.6829,1.9061,1.9105;.2677,2.1116,1.7813;1.8588,-.9887,-.2055;-.7758,.9672,1.6391;.9727,-1.1097,-1.5179; 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 3210 GEPOL Volume 1717.8172 GEPOL Surface-area 1327.8701 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34334285 1446.62573879 -2590.96908164 -4463.12610215 1872.15702051 -0.10218474 -2281.38324581 1137.03990296 2.00642320 75.000168984863 75.000168984863 150.000337969726 -75.154868158105 -6.711350115953 -81.866218274058 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.4634 -530.3422 -530.3229 -530.3149 -530.2763 -530.1554 -530.0574 -530.0362 -530.0326 -529.9569 -529.9221 -529.8956 -529.8654 -529.8076 -529.7877 -30.6459 -30.5412 -30.3390 -30.2868 -30.2404 -30.1338 -30.0821 -30.0168 -29.8805 -29.7528 -29.7284 -29.6395 -29.5363 -29.3965 -29.2981 -16.4358 -16.2545 -16.1595 -16.0905 -16.0542 -16.0023 -15.9487 -15.8672 -15.8462 -15.7717 -15.7477 -15.6610 -15.6218 -15.5885 -15.5577 -13.5427 -13.2475 -13.1325 -12.9651 -12.7762 -12.5638 -12.4547 -12.4064 -12.2304 -12.1495 -11.9334 -11.7961 -11.6545 -11.5906 -11.1746 -10.3293 -10.1883 -10.1765 -10.1602 -10.1330 -10.0683 -10.0020 -9.9264 -9.9136 -9.9027 -9.8656 -9.8315 -9.7795 -9.7668 -9.7026 2.4067 3.3618 3.8652 4.0758 4.5513 4.5845 4.7919 4.9951 5.7776 6.1710 6.4719 6.5276 6.9359 7.4080 7.6385 8.1516 8.3383 8.5501 8.7401 8.8817 9.1179 9.1637 9.2849 9.5868 9.7387 9.7839 9.9167 9.9550 10.1395 10.2212 21.7706 22.5074 22.6219 22.6780 22.8589 23.1752 23.2227 23.4477 23.5864 23.7003 23.9462 24.1197 24.2114 24.7690 24.8553 25.0265 25.2621 25.4008 25.8464 25.9868 26.0410 26.1941 26.4452 26.5548 26.6896 26.9480 27.1628 27.2722 27.4454 27.6357 27.8052 28.0254 28.2950 28.4419 28.5718 29.0224 29.1897 29.4208 29.8223 30.1097 30.3068 30.4585 30.6552 30.8400 31.0383 31.1660 31.5439 31.7821 31.8748 32.0543 32.2015 32.2285 32.8700 32.8979 33.0638 33.2302 33.4392 33.4958 33.9486 34.0674 34.2532 34.6337 34.9047 35.3545 36.5928 36.6912 37.6147 37.9502 38.1520 38.7018 39.1907 39.5550 39.8306 40.3178 41.0236 46.4447 47.1324 47.3726 47.9616 48.0434 48.0794 48.1748 48.2303 48.2547 48.3154 48.3396 48.3776 48.4256 48.4362 48.4633 48.5128 48.5267 48.5729 48.5939 48.6335 48.6672 48.7197 48.7762 48.8178 48.8316 48.8490 48.8959 48.9333 48.9702 48.9846 49.0607 49.0810 49.1381 49.2243 49.2822 49.3624 49.4930 49.5869 49.8219 50.2166 50.4085 50.6732 51.2351 51.8792 52.5965 52.7262 53.0822 53.2039 53.4530 53.6643 53.7450 54.0477 54.2976 54.5651 54.7188 54.8808 55.2498 55.8167 55.9769 56.0916 67.6512 68.1739 68.3374 68.8777 68.9177 69.2489 69.3540 69.6528 70.0401 70.0913 70.1625 70.5502 71.0442 71.9042 72.7832 73.4368 73.7742 73.9172 74.1784 74.2763 74.4607 74.6623 74.8251 75.0704 75.1945 75.3254 75.4543 75.4665 75.9184 76.5733 686.5506 687.7772 689.1061 690.8366 691.6270 692.6356 693.4654 693.8922 694.3630 695.4890 695.7616 696.0243 696.3162 697.0039 697.2655 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.938146 0.453679 0.462925 -0.941281 0.461762 -0.943710 0.462268 0.465864 0.450710 -0.940667 0.458626 -0.915777 0.447801 -0.898787 0.468022 0.464876 -0.899817 0.473932 0.470572 -0.894645 0.474315 0.472151 -0.914277 0.464213 0.457885 -0.894216 0.461411 0.468312 -0.935597 0.454113 0.445570 -0.911605 0.455325 0.448346 -0.944377 0.447591 0.451662 -0.897072 0.469229 0.472797 -0.949669 0.448049 0.468126 0.457778 0.461737 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.9381 0.5463 0.5371 8.9413 0.5382 8.9437 0.5377 0.5341 0.5493 8.9407 0.5414 8.9158 0.5522 8.8988 0.5320 0.5351 8.8998 0.5261 0.5294 8.8946 0.5257 0.5278 8.9143 0.5358 0.5421 8.8942 0.5386 0.5317 8.9356 0.5459 0.5544 8.9116 0.5447 0.5517 8.9444 0.5524 0.5483 8.8971 0.5308 0.5272 8.9497 0.5520 0.5319 0.5422 0.5383 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 -0.9381 0.4537 0.4629 -0.9413 0.4618 -0.9437 0.4623 0.4659 0.4507 -0.9407 0.4586 -0.9158 0.4478 -0.8988 0.4680 0.4649 -0.8998 0.4739 0.4706 -0.8946 0.4743 0.4722 -0.9143 0.4642 0.4579 -0.8942 0.4614 0.4683 -0.9356 0.4541 0.4456 -0.9116 0.4553 0.4483 -0.9444 0.4476 0.4517 -0.8971 0.4692 0.4728 -0.9497 0.4480 0.4681 0.4578 0.4617 1.6474 0.8167 0.8082 1.6469 0.8112 1.6039 0.8083 0.8084 0.8206 1.6087 0.8122 1.6223 0.7965 1.6829 0.7657 0.8120 1.6931 0.8021 0.7633 1.6991 0.7604 0.8015 1.6266 0.8076 0.7747 1.6861 0.8126 0.7659 1.6070 0.8183 0.8198 1.6323 0.8214 0.7978 1.5959 0.8192 0.8238 1.6841 0.7656 0.7963 1.6014 0.8273 0.8039 0.8159 0.8148 1.6474 0.8167 0.8082 1.6469 0.8112 1.6039 0.8083 0.8084 0.8206 1.6087 0.8122 1.6223 0.7965 1.6829 0.7657 0.8120 1.6931 0.8021 0.7633 1.6991 0.7604 0.8015 1.6266 0.8076 0.7747 1.6861 0.8126 0.7659 1.6070 0.8183 0.8198 1.6323 0.8214 0.7978 1.5959 0.8192 0.8238 1.6841 0.7656 0.7963 1.6014 0.8273 0.8039 0.8159 0.8148 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1631 0.1265 0.6622 0.6386 0.6903 0.1273 0.6739 0.1338 0.6413 0.6635 0.1363 0.1453 0.6778 0.6935 0.1620 0.1419 0.1248 0.6865 0.1869 0.1244 0.7649 0.1499 0.7642 0.6306 0.1769 0.6121 0.7613 0.1362 0.7585 0.6238 0.1425 0.1749 0.6692 0.7756 0.1529 0.6459 0.7648 0.1123 0.6819 0.7188 0.1621 0.1013 0.6604 0.7607 0.7070 0.6721 0.1731 0.7634 0.6500 0.1371 0.6752 0.6671 0 4 0 6 0 42 0 44 1 9 1 25 2 11 2 19 3 4 3 7 3 29 3 43 5 6 5 8 5 26 7 16 8 13 9 10 9 17 10 13 11 12 11 41 13 14 13 15 15 40 16 17 16 18 16 23 19 20 19 21 19 39 21 31 22 23 22 24 22 36 25 26 25 27 25 35 28 29 28 30 28 32 30 37 31 32 31 33 34 35 34 36 34 44 37 38 37 39 37 42 40 41 40 43 -0.020424785 -1144.219378142134 0.46656 0.13694 0.60349 0.72497 -0.00346 0.72152 -1.28766 0.07904 -1.20862 1.53152 3.89282 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:1.1841,-.5309,-.7453;-2.2411,.9822,-2.8201;2.4278,1.7818,1.91;-.9116,-.6632,.9607;-.1738,-.6095,.308;.8417,1.9638,-1.8822;1.0666,1.1368,-1.4108;-1.7149,-.8237,.4213;.093,2.3354,-1.3786;-2.943,1.1653,-2.1669;-2.5207,1.7875,-1.5433;1.98,2.5074,1.4283;2.0299,2.253,.5008;-1.469,2.832,-.5008;-1.6404,3.7775,-.451;-1.2512,2.5463,.4194;-2.9908,-1.0866,-.7648;-3.0185,-.2488,-1.2999;-3.8804,-1.2136,-.4197;3.0092,.387,2.8331;3.779,.4937,3.4013;2.2488,.1867,3.4345;-1.8536,-3.1772,-2.1137;-2.308,-2.4482,-1.6416;-2.3659,-3.2989,-2.9186;-.6815,.6405,-3.7475;-.0952,1.169,-3.1595;-.6002,1.0405,-4.6191;.3821,-2.4095,2.6421;-.1997,-1.9002,2.0414;1.2409,-2.3808,2.1902;.8085,-.217,4.2481;.6201,-1.048,3.7564;.203,.4257,3.8611;.4175,-1.8818,-2.9686;.0535,-1.0813,-3.3841;-.3746,-2.3787,-2.6697;2.7799,-1.7246,1.1413;3.6063,-2.201,1.0156;2.9863,-.9814,1.7496;-.6868,1.9055,1.9094;.2639,2.1095,1.7816;1.8615,-.9861,-.2048;-.7799,.9668,1.6383;.9736,-1.1097,-1.5157; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1447.4390212600 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.134e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.031 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:1.1841,-.5309,-.7453;-2.2411,.9822,-2.8201;2.4278,1.7818,1.91;-.9116,-.6632,.9607;-.1738,-.6095,.308;.8417,1.9638,-1.8822;1.0666,1.1368,-1.4108;-1.7149,-.8237,.4213;.093,2.3354,-1.3786;-2.943,1.1653,-2.1669;-2.5207,1.7875,-1.5433;1.98,2.5074,1.4283;2.0299,2.253,.5008;-1.469,2.832,-.5008;-1.6404,3.7775,-.451;-1.2512,2.5463,.4194;-2.9908,-1.0866,-.7648;-3.0185,-.2488,-1.2999;-3.8804,-1.2136,-.4197;3.0092,.387,2.8331;3.779,.4937,3.4013;2.2488,.1867,3.4345;-1.8536,-3.1772,-2.1137;-2.308,-2.4482,-1.6416;-2.3659,-3.2989,-2.9186;-.6815,.6405,-3.7475;-.0952,1.169,-3.1595;-.6002,1.0405,-4.6191;.3821,-2.4095,2.6421;-.1997,-1.9002,2.0414;1.2409,-2.3808,2.1902;.8085,-.217,4.2481;.6201,-1.048,3.7564;.203,.4257,3.8611;.4175,-1.8818,-2.9686;.0535,-1.0813,-3.3841;-.3746,-2.3787,-2.6697;2.7799,-1.7246,1.1413;3.6063,-2.201,1.0156;2.9863,-.9814,1.7496;-.6868,1.9055,1.9094;.2639,2.1095,1.7816;1.8615,-.9861,-.2048;-.7799,.9668,1.6383;.9736,-1.1097,-1.5157; 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 3204 GEPOL Volume 1716.7870 GEPOL Surface-area 1326.7719 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1144.34353724 1447.43902126 -2591.78255850 -4464.71795119 1872.93539269 -0.10211065 -2281.42144546 1137.07790822 2.00638974 75.000186029881 75.000186029881 150.000372059762 -75.159870945863 -6.711977011998 -81.871847957861 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.4572 -530.3391 -530.3217 -530.3096 -530.2736 -530.1505 -530.0481 -530.0352 -530.0295 -529.9570 -529.9187 -529.8933 -529.8691 -529.8119 -529.7801 -30.6524 -30.5454 -30.3446 -30.2954 -30.2453 -30.1418 -30.0962 -30.0270 -29.8905 -29.7646 -29.7333 -29.6442 -29.5377 -29.4023 -29.3024 -16.4435 -16.2569 -16.1621 -16.0957 -16.0588 -16.0094 -15.9542 -15.8727 -15.8617 -15.7869 -15.7537 -15.6670 -15.6303 -15.5920 -15.5596 -13.5453 -13.2515 -13.1353 -12.9714 -12.7823 -12.5685 -12.4567 -12.4070 -12.2315 -12.1573 -11.9347 -11.8005 -11.6551 -11.5930 -11.1751 -10.3266 -10.1899 -10.1759 -10.1607 -10.1335 -10.0691 -10.0029 -9.9341 -9.9138 -9.9042 -9.8677 -9.8328 -9.7804 -9.7651 -9.7058 2.4127 3.3698 3.8715 4.0846 4.5645 4.5983 4.7987 5.0015 5.7911 6.1813 6.4790 6.5375 6.9576 7.4202 7.6624 8.1699 8.3520 8.5625 8.7574 8.9012 9.1307 9.1703 9.3113 9.6042 9.7478 9.8034 9.9247 9.9619 10.1467 10.2267 21.7710 22.5054 22.6213 22.6820 22.8475 23.1899 23.2173 23.4432 23.5918 23.7039 23.9375 24.1186 24.2066 24.7732 24.8598 25.0234 25.2559 25.4018 25.8451 25.9735 26.0374 26.1968 26.4601 26.5524 26.6924 26.9537 27.1709 27.2725 27.4498 27.6485 27.8117 28.0290 28.2915 28.4426 28.5745 29.0223 29.1923 29.4273 29.8283 30.1294 30.3137 30.4663 30.6740 30.8440 31.0530 31.1798 31.5589 31.8134 31.9064 32.0695 32.2190 32.2548 32.8854 32.9085 33.0701 33.2336 33.4472 33.5080 33.9670 34.0907 34.2672 34.6412 34.9311 35.3652 36.6330 36.7489 37.6563 37.9343 38.1434 38.7147 39.2113 39.5747 39.8314 40.3138 41.0196 46.4569 47.1421 47.3821 47.9641 48.0429 48.0783 48.1712 48.2273 48.2478 48.3046 48.3368 48.3778 48.4242 48.4357 48.4611 48.5111 48.5198 48.5672 48.5899 48.6301 48.6636 48.7152 48.7740 48.7989 48.8274 48.8473 48.8971 48.9288 48.9688 48.9822 49.0559 49.0794 49.1365 49.2232 49.2837 49.3583 49.4936 49.5838 49.8212 50.2167 50.4065 50.6753 51.2303 51.8799 52.5962 52.7369 53.0758 53.2101 53.4528 53.6591 53.7573 54.0512 54.2891 54.5563 54.7122 54.8769 55.2435 55.8253 55.9634 56.1021 67.6850 68.2301 68.4346 68.9023 68.9275 69.2934 69.4107 69.6746 70.0782 70.1303 70.2003 70.5606 71.0595 71.9157 72.7996 73.5073 73.8428 73.9504 74.2786 74.3237 74.4850 74.6982 74.8689 75.1245 75.2236 75.3382 75.4637 75.5034 75.9607 76.5832 686.5698 687.7913 689.1223 690.8678 691.6549 692.6492 693.5083 693.9116 694.3920 695.5193 695.7954 696.0498 696.3507 697.0225 697.2674 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.938226 0.453789 0.463132 -0.941208 0.461686 -0.943608 0.462232 0.465911 0.451074 -0.940897 0.458684 -0.916158 0.447825 -0.898899 0.468015 0.465159 -0.899980 0.473980 0.470517 -0.894866 0.474167 0.472304 -0.914370 0.464252 0.457852 -0.894423 0.461755 0.468310 -0.935434 0.454280 0.445706 -0.911849 0.455561 0.448308 -0.944745 0.447805 0.451593 -0.897252 0.469131 0.472683 -0.949506 0.448269 0.467826 0.457834 0.461782 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.9382 0.5462 0.5369 8.9412 0.5383 8.9436 0.5378 0.5341 0.5489 8.9409 0.5413 8.9162 0.5522 8.8989 0.5320 0.5348 8.9000 0.5260 0.5295 8.8949 0.5258 0.5277 8.9144 0.5357 0.5421 8.8944 0.5382 0.5317 8.9354 0.5457 0.5543 8.9118 0.5444 0.5517 8.9447 0.5522 0.5484 8.8973 0.5309 0.5273 8.9495 0.5517 0.5322 0.5422 0.5382 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 -0.9382 0.4538 0.4631 -0.9412 0.4617 -0.9436 0.4622 0.4659 0.4511 -0.9409 0.4587 -0.9162 0.4478 -0.8989 0.4680 0.4652 -0.9000 0.4740 0.4705 -0.8949 0.4742 0.4723 -0.9144 0.4643 0.4579 -0.8944 0.4618 0.4683 -0.9354 0.4543 0.4457 -0.9118 0.4556 0.4483 -0.9447 0.4478 0.4516 -0.8973 0.4691 0.4727 -0.9495 0.4483 0.4678 0.4578 0.4618 1.6473 0.8166 0.8084 1.6471 0.8114 1.6041 0.8084 0.8084 0.8203 1.6086 0.8122 1.6219 0.7965 1.6830 0.7657 0.8117 1.6929 0.8021 0.7633 1.6989 0.7606 0.8013 1.6265 0.8076 0.7748 1.6863 0.8123 0.7658 1.6075 0.8181 0.8195 1.6322 0.8212 0.7979 1.5956 0.8192 0.8239 1.6836 0.7656 0.7965 1.6018 0.8271 0.8043 0.8158 0.8147 1.6473 0.8166 0.8084 1.6471 0.8114 1.6041 0.8084 0.8084 0.8203 1.6086 0.8122 1.6219 0.7965 1.6830 0.7657 0.8117 1.6929 0.8021 0.7633 1.6989 0.7606 0.8013 1.6265 0.8076 0.7748 1.6863 0.8123 0.7658 1.6075 0.8181 0.8195 1.6322 0.8212 0.7979 1.5956 0.8192 0.8239 1.6836 0.7656 0.7965 1.6018 0.8271 0.8043 0.8158 0.8147 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.1631 0.1262 0.6627 0.6383 0.6899 0.1276 0.6738 0.1342 0.6414 0.6634 0.1365 0.1452 0.6783 0.6927 0.1626 0.1419 0.1253 0.6862 0.1873 0.1247 0.7648 0.1501 0.7641 0.6298 0.1775 0.6117 0.7613 0.1364 0.7586 0.6231 0.1427 0.1754 0.6691 0.7756 0.1530 0.6449 0.7647 0.1130 0.6815 0.7189 0.1627 0.1009 0.6596 0.7607 0.7063 0.6722 0.1733 0.7635 0.6501 0.1370 0.6748 0.6671 0 4 0 6 0 42 0 44 1 9 1 25 2 11 2 19 3 4 3 7 3 29 3 43 5 6 5 8 5 26 7 16 8 13 9 10 9 17 10 13 11 12 11 41 13 14 13 15 15 40 16 17 16 18 16 23 19 20 19 21 19 39 21 31 22 23 22 24 22 36 25 26 25 27 25 35 28 29 28 30 28 32 30 37 31 32 31 33 34 35 34 36 34 44 37 38 37 39 37 42 40 41 40 43 -0.020449340 -1144.219418824642 0.46328 0.13481 0.59809 0.71692 0.00044 0.71736 -1.29303 0.07869 -1.21434 1.53198 3.89398 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:1.1875,-.5302,-.7432;-2.2329,.9797,-2.8171;2.4163,1.786,1.9107;-.9114,-.6674,.9604;-.1731,-.6142,.3086;.8458,1.9666,-1.883;1.0707,1.1422,-1.4093;-1.7146,-.8274,.4208;.0952,2.3388,-1.3825;-2.9356,1.1637,-2.1649;-2.5127,1.7853,-1.5409;1.9644,2.5102,1.4341;2.0093,2.2597,.5084;-1.462,2.8273,-.5009;-1.6321,3.7729,-.4532;-1.2465,2.5429,.4207;-2.9917,-1.0859,-.7644;-3.0164,-.2481,-1.3002;-3.8818,-1.2104,-.4204;3.0086,.387,2.8193;3.7784,.4935,3.3874;2.2464,.1945,3.4214;-1.8589,-3.1764,-2.1134;-2.3128,-2.4467,-1.642;-2.3692,-3.2962,-2.9196;-.6749,.6392,-3.7393;-.0862,1.1671,-3.1527;-.5925,1.0363,-4.6118;.381,-2.4091,2.6446;-.2002,-1.8987,2.0439;1.2396,-2.3817,2.1922;.8149,-.2141,4.239;.6225,-1.0453,3.7485;.2088,.4291,3.8555;.4138,-1.8792,-2.9615;.0496,-1.0775,-3.3749;-.3782,-2.3757,-2.6631;2.7814,-1.7332,1.1396;3.609,-2.2043,1.0094;2.9867,-.9873,1.7442;-.6972,1.902,1.9093;.253,2.1101,1.7863;1.8643,-.9872,-.2041;-.784,.9629,1.6384;.9742,-1.1078,-1.5137; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1448.5513270087 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.120e-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 0.017 sec Total time needed 0.035 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:1.1875,-.5302,-.7432;-2.2329,.9797,-2.8171;2.4163,1.786,1.9107;-.9114,-.6674,.9604;-.1731,-.6142,.3086;.8458,1.9666,-1.883;1.0707,1.1422,-1.4093;-1.7146,-.8274,.4208;.0952,2.3388,-1.3825;-2.9356,1.1637,-2.1649;-2.5127,1.7853,-1.5409;1.9644,2.5102,1.4341;2.0093,2.2597,.5084;-1.462,2.8273,-.5009;-1.6321,3.7729,-.4532;-1.2465,2.5429,.4207;-2.9917,-1.0859,-.7644;-3.0164,-.2481,-1.3002;-3.8818,-1.2104,-.4204;3.0086,.387,2.8193;3.7784,.4935,3.3874;2.2464,.1945,3.4214;-1.8589,-3.1764,-2.1134;-2.3128,-2.4467,-1.642;-2.3692,-3.2962,-2.9196;-.6749,.6392,-3.7393;-.0862,1.1671,-3.1527;-.5925,1.0363,-4.6118;.381,-2.4091,2.6446;-.2002,-1.8987,2.0439;1.2396,-2.3817,2.1922;.8149,-.2141,4.239;.6225,-1.0453,3.7485;.2088,.4291,3.8555;.4138,-1.8792,-2.9615;.0496,-1.0775,-3.3749;-.3782,-2.3757,-2.6631;2.7814,-1.7332,1.1396;3.609,-2.2043,1.0094;2.9867,-.9873,1.7442;-.6972,1.902,1.9093;.253,2.1101,1.7863;1.8643,-.9872,-.2041;-.784,.9629,1.6384;.9742,-1.1078,-1.5137; 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 3200 GEPOL Volume 1715.5185 GEPOL Surface-area 1325.0161 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34387716 1448.55132701 -2592.89520417 -4466.90450860 1874.00930443 -0.10207506 -2281.44329503 1137.09941786 2.00637100 75.000187455982 75.000187455982 150.000374911965 -75.163001599914 -6.712644081578 -81.875645681492 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.4499 -530.3350 -530.3209 -530.3010 -530.2714 -530.1482 -530.0377 -530.0310 -530.0187 -529.9598 -529.9131 -529.8980 -529.8736 -529.8127 -529.7744 -30.6562 -30.5487 -30.3494 -30.3012 -30.2477 -30.1484 -30.1042 -30.0305 -29.8940 -29.7697 -29.7380 -29.6468 -29.5359 -29.4041 -29.3041 -16.4473 -16.2596 -16.1649 -16.1019 -16.0599 -16.0181 -15.9598 -15.8777 -15.8647 -15.7966 -15.7553 -15.6737 -15.6389 -15.5914 -15.5626 -13.5483 -13.2568 -13.1383 -12.9737 -12.7875 -12.5709 -12.4590 -12.4079 -12.2326 -12.1601 -11.9362 -11.8041 -11.6551 -11.5936 -11.1764 -10.3226 -10.1890 -10.1755 -10.1586 -10.1329 -10.0655 -10.0009 -9.9374 -9.9143 -9.9026 -9.8697 -9.8341 -9.7829 -9.7620 -9.7082 2.4193 3.3779 3.8761 4.0940 4.5738 4.6136 4.8065 5.0083 5.7994 6.1915 6.4919 6.5510 6.9764 7.4372 7.6855 8.1894 8.3684 8.5796 8.7816 8.9176 9.1458 9.1817 9.3399 9.6252 9.7634 9.8194 9.9409 9.9763 10.1563 10.2404 21.7709 22.4931 22.6236 22.6773 22.8387 23.1889 23.2139 23.4408 23.6000 23.7038 23.9314 24.1192 24.1972 24.7742 24.8725 25.0157 25.2472 25.4047 25.8434 25.9631 26.0305 26.1940 26.4708 26.5502 26.6920 26.9581 27.1751 27.2743 27.4542 27.6492 27.8189 28.0287 28.2938 28.4442 28.5850 29.0214 29.2064 29.4300 29.8342 30.1614 30.3307 30.4737 30.7107 30.8491 31.0774 31.2046 31.5784 31.8392 31.9361 32.0926 32.2269 32.2801 32.9067 32.9326 33.0777 33.2389 33.4600 33.5232 33.9832 34.1153 34.2885 34.6689 34.9654 35.3731 36.6733 36.8177 37.6902 37.9369 38.1624 38.7394 39.2286 39.5829 39.8544 40.3160 41.0364 46.4752 47.1560 47.3981 47.9702 48.0434 48.0796 48.1680 48.2272 48.2434 48.3019 48.3351 48.3765 48.4252 48.4354 48.4609 48.5107 48.5153 48.5655 48.5877 48.6275 48.6661 48.7129 48.7733 48.7853 48.8296 48.8476 48.9009 48.9292 48.9677 48.9793 49.0508 49.0807 49.1331 49.2192 49.2822 49.3585 49.4973 49.5845 49.8173 50.2214 50.4074 50.6662 51.2286 51.8790 52.5992 52.7476 53.0738 53.2068 53.4494 53.6560 53.7505 54.0495 54.2745 54.5518 54.7096 54.8677 55.2459 55.8242 55.9607 56.1064 67.7465 68.2734 68.4957 68.9310 68.9577 69.3440 69.4547 69.7070 70.1309 70.1595 70.2398 70.5690 71.0889 71.9561 72.8219 73.5307 73.9230 73.9808 74.3625 74.4373 74.5325 74.7259 74.9354 75.1551 75.2667 75.3745 75.4775 75.5598 76.0037 76.6042 686.5927 687.8103 689.1439 690.8969 691.6924 692.6724 693.5636 693.9467 694.4354 695.5540 695.8398 696.0971 696.3995 697.0565 697.2781 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.938536 0.453983 0.463173 -0.941163 0.461604 -0.943448 0.462262 0.466062 0.451516 -0.941387 0.458784 -0.916067 0.447888 -0.899152 0.468003 0.465407 -0.900210 0.474098 0.470463 -0.895249 0.473979 0.472475 -0.914533 0.464285 0.457762 -0.894530 0.462152 0.468394 -0.935238 0.454538 0.445744 -0.911991 0.455609 0.448410 -0.945208 0.448131 0.451454 -0.897415 0.469046 0.472625 -0.949506 0.448733 0.467455 0.457869 0.461727 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.9385 0.5460 0.5368 8.9412 0.5384 8.9434 0.5377 0.5339 0.5485 8.9414 0.5412 8.9161 0.5521 8.8992 0.5320 0.5346 8.9002 0.5259 0.5295 8.8952 0.5260 0.5275 8.9145 0.5357 0.5422 8.8945 0.5378 0.5316 8.9352 0.5455 0.5543 8.9120 0.5444 0.5516 8.9452 0.5519 0.5485 8.8974 0.5310 0.5274 8.9495 0.5513 0.5325 0.5421 0.5383 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 -0.9385 0.4540 0.4632 -0.9412 0.4616 -0.9434 0.4623 0.4661 0.4515 -0.9414 0.4588 -0.9161 0.4479 -0.8992 0.4680 0.4654 -0.9002 0.4741 0.4705 -0.8952 0.4740 0.4725 -0.9145 0.4643 0.4578 -0.8945 0.4622 0.4684 -0.9352 0.4545 0.4457 -0.9120 0.4556 0.4484 -0.9452 0.4481 0.4515 -0.8974 0.4690 0.4726 -0.9495 0.4487 0.4675 0.4579 0.4617 1.6466 0.8165 0.8086 1.6471 0.8116 1.6047 0.8083 0.8083 0.8200 1.6082 0.8121 1.6223 0.7966 1.6831 0.7657 0.8115 1.6926 0.8020 0.7634 1.6985 0.7607 0.8011 1.6263 0.8076 0.7749 1.6868 0.8119 0.7658 1.6080 0.8179 0.8194 1.6322 0.8213 0.7978 1.5952 0.8191 0.8241 1.6833 0.7657 0.7966 1.6022 0.8267 0.8047 0.8158 0.8148 1.6466 0.8165 0.8086 1.6471 0.8116 1.6047 0.8083 0.8083 0.8200 1.6082 0.8121 1.6223 0.7966 1.6831 0.7657 0.8115 1.6926 0.8020 0.7634 1.6985 0.7607 0.8011 1.6263 0.8076 0.7749 1.6868 0.8119 0.7658 1.6080 0.8179 0.8194 1.6322 0.8213 0.7978 1.5952 0.8191 0.8241 1.6833 0.7657 0.7966 1.6022 0.8267 0.8047 0.8158 0.8148 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.1632 0.1256 0.6630 0.6379 0.6893 0.1281 0.6738 0.1345 0.6415 0.6632 0.1369 0.1452 0.6788 0.6916 0.1636 0.1420 0.1261 0.6857 0.1879 0.1252 0.7645 0.1507 0.7641 0.6283 0.1788 0.6109 0.7613 0.1367 0.7588 0.6221 0.1429 0.1762 0.6688 0.7757 0.1530 0.6435 0.7646 0.1142 0.6809 0.7191 0.1636 0.1006 0.6587 0.7605 0.7050 0.6724 0.1739 0.7636 0.6500 0.1371 0.6737 0.6672 0 4 0 6 0 42 0 44 1 9 1 25 2 11 2 19 3 4 3 7 3 29 3 43 5 6 5 8 5 26 7 16 8 13 9 10 9 17 10 13 11 12 11 41 13 14 13 15 15 40 16 17 16 18 16 23 19 20 19 21 19 39 21 31 22 23 22 24 22 36 25 26 25 27 25 35 28 29 28 30 28 32 30 37 31 32 31 33 34 35 34 36 34 44 37 38 37 39 37 42 40 41 40 43 -0.020483295 -1144.219492748228 0.46543 0.13422 0.59964 0.74212 0.00695 0.74907 -1.29879 0.07799 -1.22080 1.55275 3.94677 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:1.1933,-.5282,-.7387;-2.2167,.9745,-2.8124;2.395,1.7954,1.9118;-.9112,-.6748,.9605;-.1718,-.6166,.3108;.8532,1.9725,-1.8845;1.0852,1.1501,-1.4126;-1.7136,-.8347,.4196;.1025,2.3405,-1.3799;-2.9212,1.1608,-2.1623;-2.4979,1.7827,-1.5382;1.936,2.52,1.4443;1.9693,2.2749,.5177;-1.4482,2.8201,-.5024;-1.6164,3.766,-.4554;-1.244,2.5332,.4222;-2.9933,-1.0845,-.7637;-3.0125,-.2457,-1.2991;-3.8845,-1.2049,-.421;3.007,.3897,2.7948;3.7794,.4959,3.3593;2.2484,.191,3.4007;-1.869,-3.175,-2.1132;-2.3222,-2.4453,-1.6408;-2.377,-3.2907,-2.9215;-.6607,.6353,-3.7264;-.0752,1.1696,-3.1411;-.5785,1.0273,-4.601;.3794,-2.4049,2.6504;-.2009,-1.8995,2.044;1.2371,-2.3869,2.1958;.8245,-.2044,4.2237;.6303,-1.0393,3.7388;.2161,.4362,3.8401;.408,-1.8749,-2.9481;.0452,-1.0713,-3.3602;-.385,-2.3715,-2.6533;2.7842,-1.7482,1.1368;3.6146,-2.2112,.9986;2.9882,-.9968,1.7347;-.7168,1.8973,1.9109;.2345,2.1065,1.7961;1.868,-.9896,-.2015;-.7993,.9579,1.6402;.9733,-1.1053,-1.5081; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1450.2449486701 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.101e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.030 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:1.1933,-.5282,-.7387;-2.2167,.9745,-2.8124;2.395,1.7954,1.9118;-.9112,-.6748,.9605;-.1718,-.6166,.3108;.8532,1.9725,-1.8845;1.0852,1.1501,-1.4126;-1.7136,-.8347,.4196;.1025,2.3405,-1.3799;-2.9212,1.1608,-2.1623;-2.4979,1.7827,-1.5382;1.936,2.52,1.4443;1.9693,2.2749,.5177;-1.4482,2.8201,-.5024;-1.6164,3.766,-.4554;-1.244,2.5332,.4222;-2.9933,-1.0845,-.7637;-3.0125,-.2457,-1.2991;-3.8845,-1.2049,-.421;3.007,.3897,2.7948;3.7794,.4959,3.3593;2.2484,.191,3.4007;-1.869,-3.175,-2.1132;-2.3222,-2.4453,-1.6408;-2.377,-3.2907,-2.9215;-.6607,.6353,-3.7264;-.0752,1.1696,-3.1411;-.5785,1.0273,-4.601;.3794,-2.4049,2.6504;-.2009,-1.8995,2.044;1.2371,-2.3869,2.1958;.8245,-.2044,4.2237;.6303,-1.0393,3.7388;.2161,.4362,3.8401;.408,-1.8749,-2.9481;.0452,-1.0713,-3.3602;-.385,-2.3715,-2.6533;2.7842,-1.7482,1.1368;3.6146,-2.2112,.9986;2.9882,-.9968,1.7347;-.7168,1.8973,1.9109;.2345,2.1065,1.7961;1.868,-.9896,-.2015;-.7993,.9579,1.6402;.9733,-1.1053,-1.5081; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 3197 GEPOL Volume 1714.1159 GEPOL Surface-area 1322.8548 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34445336 1450.24494867 -2594.58940203 -4470.24982054 1875.66041850 -0.10206348 -2281.45214746 1137.10769409 2.00636418 75.000199959848 75.000199959848 150.000399919695 -75.164397795798 -6.713468504629 -81.877866300427 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.4460 -530.3308 -530.3216 -530.2937 -530.2740 -530.1451 -530.0306 -530.0255 -530.0046 -529.9625 -529.9081 -529.9040 -529.8816 -529.8204 -529.7641 -30.6575 -30.5520 -30.3542 -30.3053 -30.2473 -30.1520 -30.1055 -30.0281 -29.8914 -29.7694 -29.7404 -29.6479 -29.5295 -29.4013 -29.3018 -16.4483 -16.2591 -16.1681 -16.1058 -16.0635 -16.0205 -15.9620 -15.8811 -15.8655 -15.7981 -15.7527 -15.6808 -15.6462 -15.5890 -15.5661 -13.5524 -13.2601 -13.1429 -12.9787 -12.7938 -12.5782 -12.4606 -12.4065 -12.2308 -12.1654 -11.9334 -11.8067 -11.6513 -11.5943 -11.1761 -10.3147 -10.1890 -10.1722 -10.1544 -10.1314 -10.0621 -9.9973 -9.9382 -9.9130 -9.8989 -9.8712 -9.8330 -9.7847 -9.7541 -9.7123 2.4240 3.3879 3.8759 4.1026 4.5817 4.6288 4.8163 5.0163 5.8057 6.1998 6.5040 6.5681 7.0029 7.4609 7.7153 8.2140 8.3906 8.5998 8.8075 8.9401 9.1607 9.1952 9.3832 9.6518 9.7682 9.8396 9.9515 9.9935 10.1584 10.2548 21.7645 22.4747 22.6131 22.6766 22.8195 23.1902 23.2090 23.4359 23.6143 23.7054 23.9134 24.1149 24.1833 24.7737 24.8799 24.9966 25.2320 25.4047 25.8358 25.9440 26.0111 26.1877 26.4692 26.5337 26.6869 26.9654 27.1801 27.2724 27.4562 27.6683 27.8258 28.0306 28.2978 28.4402 28.5909 29.0143 29.2216 29.4393 29.8342 30.2126 30.3523 30.4831 30.7665 30.8606 31.1055 31.2285 31.6026 31.8874 31.9917 32.1273 32.2437 32.3097 32.9265 32.9635 33.0861 33.2341 33.4674 33.5442 34.0171 34.1519 34.3203 34.6909 35.0226 35.3893 36.7390 36.9249 37.7715 37.9095 38.1700 38.7679 39.2648 39.5852 39.8672 40.3021 41.0397 46.5047 47.1727 47.4247 47.9800 48.0491 48.0811 48.1671 48.2275 48.2370 48.3018 48.3344 48.3818 48.4294 48.4373 48.4646 48.5035 48.5180 48.5619 48.5846 48.6273 48.6663 48.7115 48.7687 48.7748 48.8325 48.8501 48.9066 48.9303 48.9657 48.9790 49.0412 49.0863 49.1361 49.2213 49.2904 49.3616 49.5042 49.5825 49.8197 50.2319 50.4077 50.6609 51.2204 51.8776 52.5959 52.7653 53.0519 53.2055 53.4444 53.6453 53.7511 54.0450 54.2447 54.5265 54.6994 54.8452 55.2235 55.8259 55.9393 56.1160 67.7814 68.3198 68.5224 68.9363 68.9963 69.4022 69.4926 69.7431 70.1826 70.2107 70.2910 70.5811 71.1020 71.9939 72.8440 73.6027 74.0269 74.0436 74.4415 74.5151 74.5885 74.7708 74.9587 75.1913 75.3045 75.3940 75.4922 75.6395 76.0694 76.6171 686.6175 687.8240 689.1754 690.9363 691.7254 692.6883 693.6444 693.9946 694.4969 695.6068 695.8992 696.1613 696.4783 697.0912 697.2891 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.939257 0.454264 0.463241 -0.940965 0.461338 -0.943052 0.462101 0.466260 0.452516 -0.942208 0.459010 -0.916001 0.447926 -0.899441 0.468138 0.465856 -0.900716 0.474366 0.470392 -0.895925 0.473688 0.472744 -0.914876 0.464368 0.457608 -0.894765 0.462820 0.468604 -0.934844 0.455023 0.445875 -0.912502 0.456019 0.448384 -0.946220 0.448860 0.451181 -0.897657 0.468973 0.472423 -0.949314 0.449329 0.466787 0.458004 0.461645 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.9393 0.5457 0.5368 8.9410 0.5387 8.9431 0.5379 0.5337 0.5475 8.9422 0.5410 8.9160 0.5521 8.8994 0.5319 0.5341 8.9007 0.5256 0.5296 8.8959 0.5263 0.5273 8.9149 0.5356 0.5424 8.8948 0.5372 0.5314 8.9348 0.5450 0.5541 8.9125 0.5440 0.5516 8.9462 0.5511 0.5488 8.8977 0.5310 0.5276 8.9493 0.5507 0.5332 0.5420 0.5384 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 -0.9393 0.4543 0.4632 -0.9410 0.4613 -0.9431 0.4621 0.4663 0.4525 -0.9422 0.4590 -0.9160 0.4479 -0.8994 0.4681 0.4659 -0.9007 0.4744 0.4704 -0.8959 0.4737 0.4727 -0.9149 0.4644 0.4576 -0.8948 0.4628 0.4686 -0.9348 0.4550 0.4459 -0.9125 0.4560 0.4484 -0.9462 0.4489 0.4512 -0.8977 0.4690 0.4724 -0.9493 0.4493 0.4668 0.4580 0.4616 1.6454 0.8163 0.8089 1.6475 0.8121 1.6059 0.8084 0.8081 0.8193 1.6076 0.8120 1.6229 0.7969 1.6837 0.7655 0.8111 1.6921 0.8017 0.7635 1.6978 0.7610 0.8008 1.6258 0.8076 0.7750 1.6878 0.8113 0.7656 1.6091 0.8175 0.8190 1.6320 0.8210 0.7981 1.5945 0.8188 0.8245 1.6826 0.7658 0.7968 1.6031 0.8262 0.8054 0.8157 0.8149 1.6454 0.8163 0.8089 1.6475 0.8121 1.6059 0.8084 0.8081 0.8193 1.6076 0.8120 1.6229 0.7969 1.6837 0.7655 0.8111 1.6921 0.8017 0.7635 1.6978 0.7610 0.8008 1.6258 0.8076 0.7750 1.6878 0.8113 0.7656 1.6091 0.8175 0.8190 1.6320 0.8210 0.7981 1.5945 0.8188 0.8245 1.6826 0.7658 0.7968 1.6031 0.8262 0.8054 0.8157 0.8149 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.1636 0.1248 0.6635 0.6368 0.6882 0.1289 0.6734 0.1351 0.6416 0.6628 0.1376 0.1450 0.6798 0.6891 0.1656 0.1422 0.1278 0.6846 0.1890 0.1262 0.7639 0.1521 0.7639 0.6257 0.1810 0.6094 0.7613 0.1372 0.7591 0.6201 0.1432 0.1777 0.6681 0.7759 0.1530 0.6408 0.7643 0.1166 0.6798 0.7197 0.1650 0.6570 0.7601 0.7023 0.6727 0.1750 0.7637 0.6500 0.1375 0.6717 0.6672 0 4 0 6 0 42 0 44 1 9 1 25 2 11 2 19 3 4 3 7 3 29 3 43 5 6 5 8 5 26 7 16 8 13 9 10 9 17 10 13 11 12 11 41 13 14 13 15 15 40 16 17 16 18 16 23 19 20 19 21 19 39 21 31 22 23 22 24 22 36 25 26 25 27 25 35 28 29 28 30 28 32 31 32 31 33 34 35 34 36 34 44 37 38 37 39 37 42 40 41 40 43 -0.020536367 -1144.219590591171 0.46723 0.13112 0.59836 0.74138 0.02094 0.76232 -1.31520 0.07656 -1.23864 1.57270 3.99750 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:1.205,-.5255,-.7286;-2.1863,.9648,-2.8041;2.3619,1.8068,1.9025;-.9108,-.6897,.9603;-.1689,-.6182,.3147;.869,1.9817,-1.8847;1.1131,1.1633,-1.4126;-1.7113,-.8482,.416;.1161,2.3422,-1.3759;-2.8942,1.1559,-2.158;-2.4702,1.7786,-1.534;1.8812,2.54,1.4679;1.8843,2.3181,.5324;-1.4214,2.808,-.5056;-1.5858,3.7547,-.4608;-1.2427,2.5159,.4254;-2.9971,-1.0819,-.7619;-3.0034,-.2417,-1.298;-3.8907,-1.1914,-.4217;3.0064,.3927,2.7466;3.7827,.5016,3.3051;2.2516,.1952,3.36;-1.8899,-3.1736,-2.1126;-2.3409,-2.4438,-1.6375;-2.3917,-3.2776,-2.9266;-.6341,.6296,-3.7042;-.0494,1.1734,-3.124;-.5495,1.0075,-4.5851;.3767,-2.3998,2.661;-.2013,-1.9006,2.0459;1.2326,-2.4005,2.2026;.8449,-.1887,4.1947;.639,-1.0293,3.7218;.2298,.4497,3.8171;.3968,-1.868,-2.9229;.0378,-1.0599,-3.3327;-.3986,-2.3651,-2.6355;2.789,-1.781,1.1327;3.6287,-2.2226,.9738;2.9904,-1.0163,1.7152;-.7589,1.8855,1.9173;.1941,2.107,1.8264;1.874,-.999,-.1949;-.8221,.9443,1.6458;.9708,-1.1011,-1.4961; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1452.8742852559 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.070e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.030 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:1.205,-.5255,-.7286;-2.1863,.9648,-2.8041;2.3619,1.8068,1.9025;-.9108,-.6897,.9603;-.1689,-.6182,.3147;.869,1.9817,-1.8847;1.1131,1.1633,-1.4126;-1.7113,-.8482,.416;.1161,2.3422,-1.3759;-2.8942,1.1559,-2.158;-2.4702,1.7786,-1.534;1.8812,2.54,1.4679;1.8843,2.3181,.5324;-1.4214,2.808,-.5056;-1.5858,3.7547,-.4608;-1.2427,2.5159,.4254;-2.9971,-1.0819,-.7619;-3.0034,-.2417,-1.298;-3.8907,-1.1914,-.4217;3.0064,.3927,2.7466;3.7827,.5016,3.3051;2.2516,.1952,3.36;-1.8899,-3.1736,-2.1126;-2.3409,-2.4438,-1.6375;-2.3917,-3.2776,-2.9266;-.6341,.6296,-3.7042;-.0494,1.1734,-3.124;-.5495,1.0075,-4.5851;.3767,-2.3998,2.661;-.2013,-1.9006,2.0459;1.2326,-2.4005,2.2026;.8449,-.1887,4.1947;.639,-1.0293,3.7218;.2298,.4497,3.8171;.3968,-1.868,-2.9229;.0378,-1.0599,-3.3327;-.3986,-2.3651,-2.6355;2.789,-1.781,1.1327;3.6287,-2.2226,.9738;2.9904,-1.0163,1.7152;-.7589,1.8855,1.9173;.1941,2.107,1.8264;1.874,-.999,-.1949;-.8221,.9443,1.6458;.9708,-1.1011,-1.4961; 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 3208 GEPOL Volume 1712.4709 GEPOL Surface-area 1319.6677 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1144.34536018 1452.87428526 -2597.21964544 -4475.45650844 1878.23686300 -0.10207996 -2281.42483413 1137.07947395 2.00638995 75.000208069634 75.000208069634 150.000416139267 -75.161462728896 -6.714443824243 -81.875906553138 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.4197 -530.3310 -530.3191 -530.2813 -530.2807 -530.1425 -530.0322 -530.0134 -529.9750 -529.9695 -529.9248 -529.8946 -529.8922 -529.8339 -529.7486 -30.6499 -30.5532 -30.3575 -30.3050 -30.2376 -30.1489 -30.0924 -30.0154 -29.8763 -29.7623 -29.7357 -29.6428 -29.5142 -29.3890 -29.2898 -16.4356 -16.2520 -16.1712 -16.1058 -16.0646 -16.0156 -15.9576 -15.8725 -15.8586 -15.7901 -15.7449 -15.6761 -15.6504 -15.5853 -15.5661 -13.5626 -13.2639 -13.1467 -12.9814 -12.7971 -12.5898 -12.4613 -12.4056 -12.2251 -12.1642 -11.9269 -11.8084 -11.6425 -11.5927 -11.1739 -10.2962 -10.1894 -10.1662 -10.1434 -10.1299 -10.0550 -9.9929 -9.9329 -9.9105 -9.8942 -9.8665 -9.8280 -9.7839 -9.7403 -9.7151 2.4242 3.4005 3.8627 4.1098 4.5853 4.6444 4.8302 5.0262 5.7995 6.2034 6.5208 6.5926 7.0342 7.4838 7.7562 8.2520 8.4203 8.6245 8.8457 8.9700 9.1731 9.2153 9.4503 9.6764 9.7561 9.8388 9.9669 10.0084 10.1524 10.2771 21.7562 22.4345 22.5898 22.6719 22.7957 23.1736 23.2023 23.4254 23.6328 23.7056 23.8847 24.1144 24.1619 24.7635 24.8958 24.9637 25.2032 25.3993 25.8205 25.9206 25.9831 26.1707 26.4421 26.4956 26.6717 26.9733 27.1679 27.2736 27.4516 27.6932 27.8422 28.0378 28.3055 28.4370 28.5969 28.9828 29.2396 29.4628 29.8379 30.2781 30.3782 30.4905 30.8608 30.8767 31.1369 31.2541 31.6430 31.9562 32.0516 32.1725 32.2841 32.3478 32.9343 33.0160 33.0910 33.2240 33.4707 33.5701 34.0625 34.1935 34.3676 34.7327 35.1048 35.4175 36.8509 37.1010 37.8220 37.9040 38.1825 38.8058 39.3128 39.5141 39.8959 40.2616 41.0392 46.5433 47.2002 47.4665 47.9987 48.0618 48.0851 48.1680 48.2291 48.2307 48.3054 48.3402 48.3923 48.4385 48.4426 48.4711 48.4903 48.5275 48.5603 48.5855 48.6356 48.6650 48.7158 48.7562 48.7783 48.8427 48.8568 48.9178 48.9372 48.9592 48.9815 49.0309 49.0981 49.1505 49.2189 49.3009 49.3642 49.5115 49.5816 49.8279 50.2652 50.4103 50.6625 51.2162 51.8705 52.5838 52.7778 53.0101 53.1980 53.4311 53.6333 53.7524 54.0268 54.1949 54.4703 54.6780 54.8199 55.1754 55.8236 55.8932 56.1153 67.8337 68.3416 68.5078 68.9442 69.0414 69.4493 69.5161 69.7835 70.2122 70.2654 70.3579 70.6430 71.0913 72.0112 72.8744 73.6422 74.0966 74.1746 74.5244 74.5546 74.6659 74.8269 74.9770 75.2329 75.3370 75.3630 75.4975 75.7544 76.1688 76.6576 686.6552 687.8295 689.2282 690.9682 691.7488 692.6943 693.7579 694.0686 694.5942 695.6807 695.9956 696.2705 696.6078 697.1208 697.3080 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.939965 0.454785 0.463019 -0.941007 0.461035 -0.942677 0.461649 0.466688 0.454500 -0.943456 0.459347 -0.915890 0.447471 -0.899506 0.468475 0.466454 -0.901404 0.474700 0.470256 -0.896376 0.473061 0.473090 -0.915374 0.464461 0.457268 -0.895084 0.464058 0.469084 -0.934210 0.455838 0.446197 -0.913251 0.456627 0.448440 -0.947912 0.450142 0.450573 -0.897965 0.468729 0.471996 -0.948896 0.450221 0.465394 0.458123 0.461293 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.9400 0.5452 0.5370 8.9410 0.5390 8.9427 0.5384 0.5333 0.5455 8.9435 0.5407 8.9159 0.5525 8.8995 0.5315 0.5335 8.9014 0.5253 0.5297 8.8964 0.5269 0.5269 8.9154 0.5355 0.5427 8.8951 0.5359 0.5309 8.9342 0.5442 0.5538 8.9133 0.5434 0.5516 8.9479 0.5499 0.5494 8.8980 0.5313 0.5280 8.9489 0.5498 0.5346 0.5419 0.5387 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 -0.9400 0.4548 0.4630 -0.9410 0.4610 -0.9427 0.4616 0.4667 0.4545 -0.9435 0.4593 -0.9159 0.4475 -0.8995 0.4685 0.4665 -0.9014 0.4747 0.4703 -0.8964 0.4731 0.4731 -0.9154 0.4645 0.4573 -0.8951 0.4641 0.4691 -0.9342 0.4558 0.4462 -0.9133 0.4566 0.4484 -0.9479 0.4501 0.4506 -0.8980 0.4687 0.4720 -0.9489 0.4502 0.4654 0.4581 0.4613 1.6439 0.8159 0.8092 1.6476 0.8127 1.6077 0.8087 0.8078 0.8176 1.6068 0.8118 1.6235 0.7981 1.6854 0.7652 0.8106 1.6914 0.8013 0.7636 1.6973 0.7615 0.8003 1.6250 0.8075 0.7753 1.6895 0.8100 0.7652 1.6107 0.8167 0.8182 1.6317 0.8205 0.7983 1.5931 0.8181 0.8252 1.6815 0.7661 0.7972 1.6047 0.8253 0.8070 0.8155 0.8153 1.6439 0.8159 0.8092 1.6476 0.8127 1.6077 0.8087 0.8078 0.8176 1.6068 0.8118 1.6235 0.7981 1.6854 0.7652 0.8106 1.6914 0.8013 0.7636 1.6973 0.7615 0.8003 1.6250 0.8075 0.7753 1.6895 0.8100 0.7652 1.6107 0.8167 0.8182 1.6317 0.8205 0.7983 1.5931 0.8181 0.8252 1.6815 0.7661 0.7972 1.6047 0.8253 0.8070 0.8155 0.8153 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.1643 0.1234 0.6642 0.6352 0.6865 0.1302 0.6727 0.1360 0.6415 0.6618 0.1389 0.1448 0.6815 0.6843 0.1684 0.1427 0.1308 0.6827 0.1910 0.1278 0.7627 0.1538 0.7634 0.6219 0.1841 0.6068 0.7614 0.1382 0.7596 0.6172 0.1436 0.1799 0.6671 0.7762 0.1529 0.6366 0.7637 0.1206 0.6777 0.7208 0.1673 0.6542 0.7593 0.6975 0.6734 0.1769 0.7638 0.6499 0.1384 0.6691 0.6670 0 4 0 6 0 42 0 44 1 9 1 25 2 11 2 19 3 4 3 7 3 29 3 43 5 6 5 8 5 26 7 16 8 13 9 10 9 17 10 13 11 12 11 41 13 14 13 15 15 40 16 17 16 18 16 23 19 20 19 21 19 39 21 31 22 23 22 24 22 36 25 26 25 27 25 35 28 29 28 30 28 32 31 32 31 33 34 35 34 36 34 44 37 38 37 39 37 42 40 41 40 43 -0.020620243 -1144.219692521988 0.47342 0.12291 0.59633 0.78036 0.04653 0.82689 -1.36367 0.07331 -1.29036 1.64450 4.17998 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:1.2053,-.5261,-.7271;-2.1861,.9656,-2.8054;2.3615,1.807,1.8988;-.9103,-.6884,.96;-.1678,-.6193,.3149;.8713,1.9801,-1.8807;1.1118,1.1607,-1.4076;-1.7106,-.848,.4156;.1166,2.341,-1.3748;-2.8939,1.156,-2.159;-2.4708,1.7795,-1.5353;1.8782,2.5427,1.4696;1.8855,2.3283,.5314;-1.4217,2.8093,-.5049;-1.5859,3.7562,-.4608;-1.243,2.5182,.4255;-2.997,-1.0816,-.7612;-3.0026,-.2418,-1.2976;-3.8905,-1.1894,-.42;3.0064,.3931,2.7423;3.7836,.5057,3.2992;2.2535,.1956,3.358;-1.8919,-3.1741,-2.1132;-2.3418,-2.444,-1.6372;-2.3933,-3.2757,-2.9277;-.6329,.6307,-3.7076;-.0467,1.1728,-3.1273;-.5462,1.007,-4.589;.3764,-2.4012,2.6604;-.2005,-1.9005,2.0457;1.2329,-2.4026,2.2039;.8458,-.1891,4.1962;.6412,-1.0298,3.7237;.2299,.4488,3.8181;.3968,-1.8698,-2.9226;.0395,-1.0614,-3.3338;-.3993,-2.3663,-2.6354;2.7897,-1.7829,1.1321;3.6295,-2.2241,.9726;2.9912,-1.0191,1.7158;-.763,1.8843,1.9215;.1897,2.1054,1.8301;1.8729,-1.0021,-.1932;-.8278,.9439,1.6478;.9708,-1.1014,-1.4947; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1452.5315084360 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.075e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.032 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:1.2053,-.5261,-.7271;-2.1861,.9656,-2.8054;2.3615,1.807,1.8988;-.9103,-.6884,.96;-.1678,-.6193,.3149;.8713,1.9801,-1.8807;1.1118,1.1607,-1.4076;-1.7106,-.848,.4156;.1166,2.341,-1.3748;-2.8939,1.156,-2.159;-2.4708,1.7795,-1.5353;1.8782,2.5427,1.4696;1.8855,2.3283,.5314;-1.4217,2.8093,-.5049;-1.5859,3.7562,-.4608;-1.243,2.5182,.4255;-2.997,-1.0816,-.7612;-3.0026,-.2418,-1.2976;-3.8905,-1.1894,-.42;3.0064,.3931,2.7423;3.7836,.5057,3.2992;2.2535,.1956,3.358;-1.8919,-3.1741,-2.1132;-2.3418,-2.444,-1.6372;-2.3933,-3.2757,-2.9277;-.6329,.6307,-3.7076;-.0467,1.1728,-3.1273;-.5462,1.007,-4.589;.3764,-2.4012,2.6604;-.2005,-1.9005,2.0457;1.2329,-2.4026,2.2039;.8458,-.1891,4.1962;.6412,-1.0298,3.7237;.2299,.4488,3.8181;.3968,-1.8698,-2.9226;.0395,-1.0614,-3.3338;-.3993,-2.3663,-2.6354;2.7897,-1.7829,1.1321;3.6295,-2.2241,.9726;2.9912,-1.0191,1.7158;-.763,1.8843,1.9215;.1897,2.1054,1.8301;1.8729,-1.0021,-.1932;-.8278,.9439,1.6478;.9708,-1.1014,-1.4947; 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 3208 GEPOL Volume 1713.0607 GEPOL Surface-area 1320.4783 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34529071 1452.53150844 -2596.87679915 -4474.79516115 1877.91836200 -0.10212498 -2281.42703369 1137.08174298 2.00638789 75.000204603734 75.000204603734 150.000409207468 -75.161067119906 -6.714195591567 -81.875262711473 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.4373 -530.3331 -530.3252 -530.2916 -530.2891 -530.1452 -530.0455 -530.0169 -529.9850 -529.9688 -529.9181 -529.9011 -529.8934 -529.8356 -529.7520 -30.6512 -30.5534 -30.3571 -30.3054 -30.2402 -30.1485 -30.0905 -30.0150 -29.8773 -29.7591 -29.7343 -29.6453 -29.5161 -29.3900 -29.2902 -16.4369 -16.2506 -16.1723 -16.1054 -16.0682 -16.0142 -15.9547 -15.8710 -15.8566 -15.7861 -15.7448 -15.6780 -15.6464 -15.5865 -15.5687 -13.5633 -13.2634 -13.1466 -12.9795 -12.7973 -12.5903 -12.4624 -12.4071 -12.2236 -12.1621 -11.9279 -11.8119 -11.6427 -11.5954 -11.1756 -10.3001 -10.1921 -10.1683 -10.1476 -10.1328 -10.0569 -9.9935 -9.9339 -9.9102 -9.8943 -9.8670 -9.8299 -9.7860 -9.7417 -9.7152 2.4226 3.3964 3.8588 4.1065 4.5808 4.6422 4.8273 5.0242 5.7936 6.1969 6.5166 6.5859 7.0269 7.4773 7.7487 8.2426 8.4126 8.6148 8.8402 8.9648 9.1667 9.2118 9.4305 9.6721 9.7448 9.8311 9.9638 10.0010 10.1487 10.2696 21.7564 22.4369 22.5913 22.6811 22.7985 23.1739 23.2024 23.4297 23.6319 23.7045 23.8924 24.1167 24.1671 24.7638 24.8949 24.9681 25.2091 25.4003 25.8238 25.9276 25.9833 26.1686 26.4391 26.4952 26.6751 26.9721 27.1618 27.2732 27.4488 27.6927 27.8394 28.0357 28.3087 28.4350 28.5950 28.9784 29.2333 29.4552 29.8294 30.2761 30.3791 30.4806 30.8472 30.8681 31.1284 31.2441 31.6296 31.9496 32.0340 32.1665 32.2848 32.3311 32.9327 32.9987 33.0840 33.2254 33.4592 33.5560 34.0500 34.1790 34.3590 34.7283 35.0949 35.4113 36.8436 37.0874 37.8259 37.8962 38.1882 38.8004 39.3064 39.5020 39.8906 40.2625 41.0392 46.5390 47.1958 47.4602 47.9981 48.0601 48.0829 48.1681 48.2250 48.2322 48.3036 48.3392 48.3920 48.4380 48.4409 48.4717 48.4902 48.5265 48.5599 48.5851 48.6354 48.6650 48.7145 48.7582 48.7796 48.8393 48.8546 48.9148 48.9359 48.9606 48.9805 49.0300 49.0983 49.1485 49.2212 49.2986 49.3643 49.5100 49.5828 49.8293 50.2683 50.4110 50.6608 51.2169 51.8683 52.5854 52.7723 53.0080 53.1995 53.4335 53.6330 53.7550 54.0217 54.1951 54.4674 54.6842 54.8157 55.1735 55.8181 55.8960 56.1178 67.8166 68.3201 68.4882 68.9318 69.0247 69.4313 69.4973 69.7731 70.1993 70.2542 70.3445 70.6308 71.0901 72.0129 72.8784 73.6248 74.0903 74.1132 74.4810 74.5158 74.6532 74.8038 74.9480 75.1945 75.3218 75.3789 75.4843 75.7268 76.1539 76.6480 686.6430 687.8182 689.2183 690.9541 691.7324 692.6769 693.7238 694.0527 694.5809 695.6621 695.9712 696.2510 696.5835 697.0989 697.3092 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.940172 0.454791 0.463097 -0.940969 0.461085 -0.942686 0.461521 0.466650 0.454303 -0.943298 0.459405 -0.916306 0.447384 -0.899395 0.468625 0.466310 -0.901446 0.474743 0.470338 -0.896372 0.473268 0.473117 -0.915412 0.464495 0.457293 -0.894812 0.463826 0.469135 -0.934293 0.455762 0.446243 -0.913142 0.456527 0.448412 -0.947731 0.450034 0.450581 -0.898146 0.468827 0.472140 -0.949113 0.450169 0.465670 0.458163 0.461380 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.9402 0.5452 0.5369 8.9410 0.5389 8.9427 0.5385 0.5334 0.5457 8.9433 0.5406 8.9163 0.5526 8.8994 0.5314 0.5337 8.9014 0.5253 0.5297 8.8964 0.5267 0.5269 8.9154 0.5355 0.5427 8.8948 0.5362 0.5309 8.9343 0.5442 0.5538 8.9131 0.5435 0.5516 8.9477 0.5500 0.5494 8.8981 0.5312 0.5279 8.9491 0.5498 0.5343 0.5418 0.5386 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 -0.9402 0.4548 0.4631 -0.9410 0.4611 -0.9427 0.4615 0.4666 0.4543 -0.9433 0.4594 -0.9163 0.4474 -0.8994 0.4686 0.4663 -0.9014 0.4747 0.4703 -0.8964 0.4733 0.4731 -0.9154 0.4645 0.4573 -0.8948 0.4638 0.4691 -0.9343 0.4558 0.4462 -0.9131 0.4565 0.4484 -0.9477 0.4500 0.4506 -0.8981 0.4688 0.4721 -0.9491 0.4502 0.4657 0.4582 0.4614 1.6438 0.8159 0.8089 1.6477 0.8126 1.6076 0.8089 0.8078 0.8177 1.6070 0.8117 1.6228 0.7982 1.6854 0.7651 0.8108 1.6914 0.8012 0.7636 1.6974 0.7613 0.8002 1.6250 0.8075 0.7753 1.6896 0.8102 0.7651 1.6103 0.8169 0.8181 1.6317 0.8205 0.7984 1.5932 0.8182 0.8251 1.6814 0.7660 0.7970 1.6043 0.8253 0.8067 0.8155 0.8152 1.6438 0.8159 0.8089 1.6477 0.8126 1.6076 0.8089 0.8078 0.8177 1.6070 0.8117 1.6228 0.7982 1.6854 0.7651 0.8108 1.6914 0.8012 0.7636 1.6974 0.7613 0.8002 1.6250 0.8075 0.7753 1.6896 0.8102 0.7651 1.6103 0.8169 0.8181 1.6317 0.8205 0.7984 1.5932 0.8182 0.8251 1.6814 0.7660 0.7970 1.6043 0.8253 0.8067 0.8155 0.8152 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.1644 0.1237 0.6636 0.6354 0.6868 0.1299 0.6726 0.1359 0.6413 0.6618 0.1389 0.1450 0.6814 0.6847 0.1677 0.1427 0.1305 0.6829 0.1908 0.1275 0.7627 0.1532 0.7633 0.6227 0.1834 0.6070 0.7613 0.1381 0.7594 0.6176 0.1435 0.1795 0.6671 0.7761 0.1528 0.6376 0.7636 0.1203 0.6778 0.7210 0.1667 0.6548 0.7593 0.6979 0.6735 0.1767 0.7637 0.6498 0.1387 0.6696 0.6669 0 4 0 6 0 42 0 44 1 9 1 25 2 11 2 19 3 4 3 7 3 29 3 43 5 6 5 8 5 26 7 16 8 13 9 10 9 17 10 13 11 12 11 41 13 14 13 15 15 40 16 17 16 18 16 23 19 20 19 21 19 39 21 31 22 23 22 24 22 36 25 26 25 27 25 35 28 29 28 30 28 32 31 32 31 33 34 35 34 36 34 44 37 38 37 39 37 42 40 41 40 43 -0.020607975 -1144.219725436354 0.48173 0.12229 0.60402 0.78597 0.04437 0.83034 -1.37384 0.06954 -1.30431 1.65998 4.21932 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:1.2062,-.5291,-.722;-2.1825,.9663,-2.8084;2.3537,1.8175,1.898;-.9099,-.6882,.9609;-.166,-.6174,.3167;.8786,1.9761,-1.8704;1.113,1.1538,-1.3972;-1.7095,-.8473,.4151;.1214,2.3369,-1.3677;-2.8904,1.1565,-2.1623;-2.4688,1.7807,-1.5386;1.8679,2.5538,1.4719;1.8794,2.3426,.532;-1.4197,2.812,-.5041;-1.5834,3.7593,-.4593;-1.2502,2.519,.4262;-2.9968,-1.0798,-.7596;-3.0005,-.2407,-1.2971;-3.8902,-1.1838,-.4168;3.0062,.3956,2.7257;3.7853,.5137,3.2791;2.2567,.201,3.346;-1.8981,-3.1739,-2.1148;-2.3462,-2.4433,-1.6377;-2.3983,-3.2712,-2.9305;-.6256,.632,-3.7139;-.04,1.173,-3.1327;-.5353,1.006,-4.5961;.3761,-2.4048,2.6608;-.1996,-1.9026,2.0467;1.2325,-2.4105,2.2057;.8519,-.1894,4.1966;.6439,-1.0298,3.7264;.2345,.4491,3.8207;.3961,-1.8735,-2.9201;.042,-1.0648,-3.3336;-.4011,-2.3692,-2.6337;2.7911,-1.7916,1.1302;3.6328,-2.2287,.9675;2.9935,-1.0241,1.7094;-.7759,1.8795,1.9314;.1749,2.1065,1.8413;1.8725,-1.0089,-.1888;-.836,.9395,1.6542;.9706,-1.1044,-1.4893; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1451.9562211203 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.084e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.031 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:1.2062,-.5291,-.722;-2.1825,.9663,-2.8084;2.3537,1.8175,1.898;-.9099,-.6882,.9609;-.166,-.6174,.3167;.8786,1.9761,-1.8704;1.113,1.1538,-1.3972;-1.7095,-.8473,.4151;.1214,2.3369,-1.3677;-2.8904,1.1565,-2.1623;-2.4688,1.7807,-1.5386;1.8679,2.5538,1.4719;1.8794,2.3426,.532;-1.4197,2.812,-.5041;-1.5834,3.7593,-.4593;-1.2502,2.519,.4262;-2.9968,-1.0798,-.7596;-3.0005,-.2407,-1.2971;-3.8902,-1.1838,-.4168;3.0062,.3956,2.7257;3.7853,.5137,3.2791;2.2567,.201,3.346;-1.8981,-3.1739,-2.1148;-2.3462,-2.4433,-1.6377;-2.3983,-3.2712,-2.9305;-.6256,.632,-3.7139;-.04,1.173,-3.1327;-.5353,1.006,-4.5961;.3761,-2.4048,2.6608;-.1996,-1.9026,2.0467;1.2325,-2.4105,2.2057;.8519,-.1894,4.1966;.6439,-1.0298,3.7264;.2345,.4491,3.8207;.3961,-1.8735,-2.9201;.042,-1.0648,-3.3336;-.4011,-2.3692,-2.6337;2.7911,-1.7916,1.1302;3.6328,-2.2287,.9675;2.9935,-1.0241,1.7094;-.7759,1.8795,1.9314;.1749,2.1065,1.8413;1.8725,-1.0089,-.1888;-.836,.9395,1.6542;.9706,-1.1044,-1.4893; 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 3205 GEPOL Volume 1714.2071 GEPOL Surface-area 1321.8917 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34511785 1451.95622112 -2596.30133897 -4473.65281922 1877.35148026 -0.10223528 -2281.41115820 1137.06604035 2.00640163 75.000201493254 75.000201493254 150.000402986508 -75.158993042736 -6.713649687592 -81.872642730328 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.4431 -530.3400 -530.3289 -530.2982 -530.2914 -530.1468 -530.0397 -530.0167 -529.9922 -529.9650 -529.9111 -529.9083 -529.8898 -529.8312 -529.7552 -30.6491 -30.5522 -30.3559 -30.3040 -30.2416 -30.1458 -30.0850 -30.0134 -29.8753 -29.7549 -29.7301 -29.6474 -29.5192 -29.3901 -29.2886 -16.4316 -16.2466 -16.1734 -16.1062 -16.0714 -16.0099 -15.9482 -15.8679 -15.8479 -15.7786 -15.7423 -15.6763 -15.6370 -15.5899 -15.5719 -13.5633 -13.2580 -13.1438 -12.9746 -12.7940 -12.5910 -12.4616 -12.4087 -12.2195 -12.1561 -11.9271 -11.8164 -11.6417 -11.5980 -11.1773 -10.3002 -10.1965 -10.1697 -10.1492 -10.1379 -10.0587 -9.9956 -9.9309 -9.9085 -9.8937 -9.8656 -9.8303 -9.7858 -9.7429 -9.7123 2.4190 3.3903 3.8534 4.1003 4.5735 4.6410 4.8250 5.0219 5.7854 6.1866 6.5096 6.5735 7.0182 7.4696 7.7380 8.2294 8.4002 8.5955 8.8294 8.9540 9.1527 9.2060 9.3974 9.6642 9.7284 9.8059 9.9541 9.9896 10.1413 10.2558 21.7576 22.4454 22.5976 22.6900 22.8075 23.1740 23.2015 23.4379 23.6364 23.7091 23.9070 24.1288 24.1780 24.7691 24.8965 24.9808 25.2249 25.4080 25.8304 25.9437 25.9849 26.1688 26.4449 26.4927 26.6817 26.9707 27.1633 27.2705 27.4390 27.7004 27.8358 28.0398 28.3195 28.4296 28.5908 28.9805 29.2213 29.4470 29.8197 30.2590 30.3698 30.4671 30.8191 30.8584 31.1037 31.2211 31.6022 31.9435 32.0022 32.1603 32.2906 32.3117 32.9207 32.9690 33.0754 33.2242 33.4349 33.5317 34.0298 34.1545 34.3400 34.7304 35.0763 35.4011 36.8326 37.0912 37.8176 37.8793 38.1971 38.7997 39.3131 39.4859 39.8843 40.2664 41.0425 46.5335 47.1890 47.4469 47.9992 48.0566 48.0810 48.1701 48.2205 48.2350 48.2997 48.3391 48.3927 48.4368 48.4410 48.4721 48.4908 48.5261 48.5606 48.5855 48.6388 48.6606 48.7134 48.7603 48.7835 48.8388 48.8518 48.9091 48.9369 48.9628 48.9813 49.0290 49.0972 49.1467 49.2255 49.2950 49.3627 49.5091 49.5861 49.8349 50.2805 50.4147 50.6629 51.2285 51.8664 52.5889 52.7684 52.9966 53.2051 53.4487 53.6365 53.7708 54.0170 54.2002 54.4623 54.6970 54.8180 55.1737 55.8136 55.9086 56.1152 67.7906 68.2739 68.4534 68.9155 68.9878 69.3791 69.4540 69.7511 70.1705 70.2263 70.3306 70.6242 71.0677 71.9961 72.8957 73.5687 73.9924 74.0502 74.4607 74.4804 74.6211 74.7610 74.9104 75.1316 75.2769 75.3725 75.4618 75.6557 76.1319 76.6383 686.6355 687.7982 689.2049 690.9312 691.7110 692.6433 693.6600 694.0273 694.5607 695.6280 695.9411 696.2187 696.5366 697.0557 697.3106 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.939906 0.454706 0.462715 -0.941270 0.461275 -0.943009 0.461306 0.466627 0.454062 -0.942732 0.459405 -0.916474 0.446759 -0.898688 0.468841 0.465902 -0.901218 0.474735 0.470432 -0.895768 0.473313 0.472919 -0.915392 0.464470 0.457268 -0.894318 0.463429 0.469299 -0.934313 0.455645 0.446264 -0.912899 0.456295 0.448343 -0.947488 0.449875 0.450576 -0.897984 0.468800 0.472137 -0.949016 0.449709 0.465837 0.458148 0.461380 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.9399 0.5453 0.5373 8.9413 0.5387 8.9430 0.5387 0.5334 0.5459 8.9427 0.5406 8.9165 0.5532 8.8987 0.5312 0.5341 8.9012 0.5253 0.5296 8.8958 0.5267 0.5271 8.9154 0.5355 0.5427 8.8943 0.5366 0.5307 8.9343 0.5444 0.5537 8.9129 0.5437 0.5517 8.9475 0.5501 0.5494 8.8980 0.5312 0.5279 8.9490 0.5503 0.5342 0.5419 0.5386 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 -0.9399 0.4547 0.4627 -0.9413 0.4613 -0.9430 0.4613 0.4666 0.4541 -0.9427 0.4594 -0.9165 0.4468 -0.8987 0.4688 0.4659 -0.9012 0.4747 0.4704 -0.8958 0.4733 0.4729 -0.9154 0.4645 0.4573 -0.8943 0.4634 0.4693 -0.9343 0.4556 0.4463 -0.9129 0.4563 0.4483 -0.9475 0.4499 0.4506 -0.8980 0.4688 0.4721 -0.9490 0.4497 0.4658 0.4581 0.4614 1.6445 0.8159 0.8092 1.6474 0.8123 1.6071 0.8091 0.8078 0.8178 1.6075 0.8116 1.6220 0.7991 1.6860 0.7649 0.8113 1.6917 0.8012 0.7635 1.6983 0.7613 0.8005 1.6250 0.8075 0.7753 1.6898 0.8106 0.7650 1.6099 0.8170 0.8180 1.6318 0.8207 0.7985 1.5933 0.8183 0.8251 1.6816 0.7660 0.7969 1.6040 0.8256 0.8066 0.8156 0.8151 1.6445 0.8159 0.8092 1.6474 0.8123 1.6071 0.8091 0.8078 0.8178 1.6075 0.8116 1.6220 0.7991 1.6860 0.7649 0.8113 1.6917 0.8012 0.7635 1.6983 0.7613 0.8005 1.6250 0.8075 0.7753 1.6898 0.8106 0.7650 1.6099 0.8170 0.8180 1.6318 0.8207 0.7985 1.5933 0.8183 0.8251 1.6816 0.7660 0.7969 1.6040 0.8256 0.8066 0.8156 0.8151 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.1646 0.1245 0.6627 0.6359 0.6875 0.1291 0.6732 0.1358 0.6408 0.6617 0.1387 0.1454 0.6810 0.6853 0.1660 0.1428 0.1300 0.6834 0.1904 0.1270 0.7628 0.1517 0.7632 0.6248 0.1818 0.6074 0.7613 0.1380 0.7595 0.6188 0.1434 0.1786 0.6672 0.7762 0.1526 0.6396 0.7635 0.1198 0.6781 0.7215 0.1657 0.6561 0.7592 0.6985 0.6736 0.1762 0.7638 0.6499 0.1395 0.6713 0.6667 0 4 0 6 0 42 0 44 1 9 1 25 2 11 2 19 3 4 3 7 3 29 3 43 5 6 5 8 5 26 7 16 8 13 9 10 9 17 10 13 11 12 11 41 13 14 13 15 15 40 16 17 16 18 16 23 19 20 19 21 19 39 21 31 22 23 22 24 22 36 25 26 25 27 25 35 28 29 28 30 28 32 31 32 31 33 34 35 34 36 34 44 37 38 37 39 37 42 40 41 40 43 -0.020588048 -1144.219766295842 0.48605 0.11764 0.60369 0.80565 0.04060 0.84625 -1.38414 0.05926 -1.32488 1.68401 4.28041 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:1.2051,-.5325,-.7183;-2.1801,.9678,-2.8115;2.3483,1.8244,1.8946;-.9104,-.6869,.9632;-.1656,-.6201,.3195;.8838,1.9724,-1.8618;1.1131,1.1478,-1.3895;-1.7097,-.8466,.417;.1246,2.3335,-1.3626;-2.888,1.1572,-2.1656;-2.4673,1.7814,-1.5416;1.8621,2.5635,1.474;1.8709,2.3559,.533;-1.4211,2.8133,-.5022;-1.5831,3.7609,-.4588;-1.2533,2.5217,.4277;-2.9961,-1.0776,-.7585;-2.9993,-.2401,-1.2979;-3.8895,-1.18,-.4154;3.0056,.3986,2.7139;3.7859,.5192,3.2649;2.2594,.2026,3.3368;-1.9022,-3.1728,-2.1164;-2.3494,-2.4422,-1.6386;-2.4026,-3.2687,-2.932;-.6194,.6331,-3.7174;-.0322,1.1697,-3.1352;-.5265,1.0078,-4.599;.376,-2.4082,2.6612;-.1997,-1.9043,2.0487;1.2322,-2.4142,2.2061;.8562,-.1887,4.1968;.6489,-1.0295,3.7279;.2371,.4481,3.8211;.3959,-1.8769,-2.9188;.044,-1.0683,-3.3335;-.4023,-2.3711,-2.6332;2.7929,-1.7958,1.1265;3.6344,-2.233,.9645;2.9945,-1.0292,1.7068;-.7834,1.8769,1.9392;.166,2.1051,1.8464;1.8732,-1.0118,-.1866;-.8433,.9379,1.6585;.971,-1.1072,-1.4863; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1451.5749885710 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.091e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.404 sec Total time needed 0.420 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:1.2051,-.5325,-.7183;-2.1801,.9678,-2.8115;2.3483,1.8244,1.8946;-.9104,-.6869,.9632;-.1656,-.6201,.3195;.8838,1.9724,-1.8618;1.1131,1.1478,-1.3895;-1.7097,-.8466,.417;.1246,2.3335,-1.3626;-2.888,1.1572,-2.1656;-2.4673,1.7814,-1.5416;1.8621,2.5635,1.474;1.8709,2.3559,.533;-1.4211,2.8133,-.5022;-1.5831,3.7609,-.4588;-1.2533,2.5217,.4277;-2.9961,-1.0776,-.7585;-2.9993,-.2401,-1.2979;-3.8895,-1.18,-.4154;3.0056,.3986,2.7139;3.7859,.5192,3.2649;2.2594,.2026,3.3368;-1.9022,-3.1728,-2.1164;-2.3494,-2.4422,-1.6386;-2.4026,-3.2687,-2.932;-.6194,.6331,-3.7174;-.0322,1.1697,-3.1352;-.5265,1.0078,-4.599;.376,-2.4082,2.6612;-.1997,-1.9043,2.0487;1.2322,-2.4142,2.2061;.8562,-.1887,4.1968;.6489,-1.0295,3.7279;.2371,.4481,3.8211;.3959,-1.8769,-2.9188;.044,-1.0683,-3.3335;-.4023,-2.3711,-2.6332;2.7929,-1.7958,1.1265;3.6344,-2.233,.9645;2.9945,-1.0292,1.7068;-.7834,1.8769,1.9392;.166,2.1051,1.8464;1.8732,-1.0118,-.1866;-.8433,.9379,1.6585;.971,-1.1072,-1.4863; 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 3211 GEPOL Volume 1714.9146 GEPOL Surface-area 1322.8355 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34495225 1451.57498857 -2595.91994082 -4472.88657954 1876.96663872 -0.10237945 -2281.41812926 1137.07317701 2.00639517 75.000199089004 75.000199089004 150.000398178008 -75.159544278159 -6.713357256260 -81.872901534418 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.4488 -530.3428 -530.3317 -530.3032 -530.2960 -530.1491 -530.0369 -530.0173 -529.9972 -529.9630 -529.9121 -529.9097 -529.8901 -529.8300 -529.7578 -30.6518 -30.5544 -30.3578 -30.3078 -30.2467 -30.1477 -30.0856 -30.0152 -29.8775 -29.7570 -29.7309 -29.6520 -29.5242 -29.3946 -29.2913 -16.4359 -16.2481 -16.1749 -16.1103 -16.0757 -16.0103 -15.9469 -15.8686 -15.8472 -15.7774 -15.7437 -15.6772 -15.6369 -15.5920 -15.5744 -13.5632 -13.2539 -13.1432 -12.9750 -12.7920 -12.5899 -12.4615 -12.4095 -12.2194 -12.1580 -11.9281 -11.8216 -11.6433 -11.6012 -11.1790 -10.3008 -10.2005 -10.1720 -10.1538 -10.1431 -10.0612 -9.9965 -9.9310 -9.9088 -9.8958 -9.8659 -9.8325 -9.7886 -9.7460 -9.7129 2.4173 3.3870 3.8486 4.0982 4.5710 4.6429 4.8254 5.0215 5.7821 6.1775 6.5064 6.5667 7.0148 7.4660 7.7315 8.2237 8.3911 8.5840 8.8235 8.9490 9.1444 9.2017 9.3801 9.6576 9.7200 9.7938 9.9500 9.9887 10.1387 10.2504 21.7586 22.4521 22.6064 22.6983 22.8154 23.1745 23.2071 23.4425 23.6396 23.7119 23.9184 24.1313 24.1862 24.7759 24.8973 24.9925 25.2412 25.4144 25.8366 25.9551 25.9881 26.1703 26.4499 26.4942 26.6862 26.9708 27.1646 27.2690 27.4394 27.7039 27.8335 28.0371 28.3251 28.4237 28.5884 28.9794 29.2132 29.4346 29.8038 30.2511 30.3616 30.4580 30.8010 30.8461 31.0875 31.2066 31.5837 31.9368 31.9856 32.1556 32.2997 32.3047 32.9166 32.9496 33.0703 33.2239 33.4224 33.5151 34.0177 34.1383 34.3347 34.7311 35.0612 35.3914 36.8260 37.1034 37.8240 37.8796 38.2086 38.8058 39.3193 39.4926 39.8775 40.2734 41.0455 46.5291 47.1852 47.4391 47.9980 48.0543 48.0792 48.1673 48.2143 48.2338 48.2956 48.3366 48.3907 48.4347 48.4398 48.4708 48.4902 48.5247 48.5587 48.5827 48.6378 48.6587 48.7112 48.7591 48.7856 48.8337 48.8486 48.9045 48.9366 48.9612 48.9807 49.0269 49.0951 49.1421 49.2335 49.2961 49.3646 49.5126 49.5894 49.8375 50.2827 50.4156 50.6572 51.2370 51.8650 52.5901 52.7671 52.9903 53.2088 53.4594 53.6404 53.7867 54.0155 54.2047 54.4648 54.7075 54.8165 55.1798 55.8082 55.9128 56.1236 67.7745 68.2622 68.4399 68.8893 68.9678 69.3531 69.4427 69.7375 70.1561 70.2083 70.3250 70.6266 71.0578 72.0033 72.9103 73.5613 73.9472 74.0224 74.4207 74.4642 74.6007 74.7456 74.8689 75.1022 75.2656 75.3864 75.4637 75.6274 76.1106 76.6367 686.6298 687.7879 689.1950 690.9188 691.7061 692.6228 693.6213 694.0090 694.5474 695.6079 695.9171 696.1933 696.4995 697.0331 697.3154 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.939808 0.454634 0.462502 -0.941438 0.461447 -0.943122 0.461201 0.466624 0.453836 -0.942372 0.459445 -0.916694 0.446207 -0.898196 0.468963 0.465555 -0.901041 0.474727 0.470495 -0.895444 0.473367 0.472767 -0.915376 0.464450 0.457276 -0.893964 0.463135 0.469399 -0.934107 0.455501 0.446220 -0.912699 0.456077 0.448232 -0.947288 0.449753 0.450616 -0.897989 0.468904 0.472172 -0.948964 0.449250 0.466103 0.458197 0.461447 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.9398 0.5454 0.5375 8.9414 0.5386 8.9431 0.5388 0.5334 0.5462 8.9424 0.5406 8.9167 0.5538 8.8982 0.5310 0.5344 8.9010 0.5253 0.5295 8.8954 0.5266 0.5272 8.9154 0.5356 0.5427 8.8940 0.5369 0.5306 8.9341 0.5445 0.5538 8.9127 0.5439 0.5518 8.9473 0.5502 0.5494 8.8980 0.5311 0.5278 8.9490 0.5507 0.5339 0.5418 0.5386 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 -0.9398 0.4546 0.4625 -0.9414 0.4614 -0.9431 0.4612 0.4666 0.4538 -0.9424 0.4594 -0.9167 0.4462 -0.8982 0.4690 0.4656 -0.9010 0.4747 0.4705 -0.8954 0.4734 0.4728 -0.9154 0.4644 0.4573 -0.8940 0.4631 0.4694 -0.9341 0.4555 0.4462 -0.9127 0.4561 0.4482 -0.9473 0.4498 0.4506 -0.8980 0.4689 0.4722 -0.9490 0.4493 0.4661 0.4582 0.4614 1.6449 0.8159 0.8093 1.6473 0.8122 1.6068 0.8093 0.8077 0.8179 1.6078 0.8115 1.6212 0.7998 1.6863 0.7648 0.8117 1.6920 0.8012 0.7634 1.6986 0.7612 0.8006 1.6250 0.8074 0.7753 1.6898 0.8108 0.7649 1.6098 0.8172 0.8179 1.6319 0.8209 0.7987 1.5933 0.8183 0.8251 1.6816 0.7659 0.7968 1.6037 0.8259 0.8064 0.8157 0.8150 1.6449 0.8159 0.8093 1.6473 0.8122 1.6068 0.8093 0.8077 0.8179 1.6078 0.8115 1.6212 0.7998 1.6863 0.7648 0.8117 1.6920 0.8012 0.7634 1.6986 0.7612 0.8006 1.6250 0.8074 0.7753 1.6898 0.8108 0.7649 1.6098 0.8172 0.8179 1.6319 0.8209 0.7987 1.5933 0.8183 0.8251 1.6816 0.7659 0.7968 1.6037 0.8259 0.8064 0.8157 0.8150 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1647 0.1251 0.6620 0.6363 0.6882 0.1285 0.6736 0.1355 0.6406 0.6617 0.1384 0.1458 0.6805 0.6861 0.1646 0.1428 0.1293 0.6837 0.1899 0.1266 0.7628 0.1506 0.7631 0.6266 0.1805 0.6079 0.7612 0.1379 0.7595 0.6197 0.1431 0.1779 0.6674 0.7762 0.1525 0.6413 0.7634 0.1192 0.6785 0.7221 0.1649 0.6571 0.7592 0.6991 0.6737 0.1758 0.7637 0.6501 0.1401 0.6727 0.6664 0 4 0 6 0 42 0 44 1 9 1 25 2 11 2 19 3 4 3 7 3 29 3 43 5 6 5 8 5 26 7 16 8 13 9 10 9 17 10 13 11 12 11 41 13 14 13 15 15 40 16 17 16 18 16 23 19 20 19 21 19 39 21 31 22 23 22 24 22 36 25 26 25 27 25 35 28 29 28 30 28 32 31 32 31 33 34 35 34 36 34 44 37 38 37 39 37 42 40 41 40 43 -0.020574458 -1144.219784779862 0.48742 0.11464 0.60206 0.80447 0.03525 0.83972 -1.39806 0.05101 -1.34705 1.69769 4.31519 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:1.2051,-.5325,-.7183;-2.1801,.9678,-2.8115;2.3483,1.8244,1.8946;-.9104,-.6869,.9632;-.1656,-.6201,.3195;.8838,1.9724,-1.8618;1.1131,1.1478,-1.3895;-1.7097,-.8466,.417;.1246,2.3335,-1.3626;-2.888,1.1572,-2.1656;-2.4673,1.7814,-1.5416;1.8621,2.5635,1.474;1.8709,2.3559,.533;-1.4211,2.8133,-.5022;-1.5831,3.7609,-.4588;-1.2533,2.5217,.4277;-2.9961,-1.0776,-.7585;-2.9993,-.2401,-1.2979;-3.8895,-1.18,-.4154;3.0056,.3986,2.7139;3.7859,.5192,3.2649;2.2594,.2026,3.3368;-1.9022,-3.1728,-2.1164;-2.3494,-2.4422,-1.6386;-2.4026,-3.2687,-2.932;-.6194,.6331,-3.7174;-.0322,1.1697,-3.1352;-.5265,1.0078,-4.599;.376,-2.4082,2.6612;-.1997,-1.9043,2.0487;1.2322,-2.4142,2.2061;.8562,-.1887,4.1968;.6489,-1.0295,3.7279;.2371,.4481,3.8211;.3959,-1.8769,-2.9188;.044,-1.0683,-3.3335;-.4023,-2.3711,-2.6332;2.7929,-1.7958,1.1265;3.6344,-2.233,.9645;2.9945,-1.0292,1.7068;-.7834,1.8769,1.9392;.166,2.1051,1.8464;1.8732,-1.0118,-.1866;-.8433,.9379,1.6585;.971,-1.1072,-1.4863; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1451.5749885710 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.091e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.031 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:1.2051,-.5325,-.7183;-2.1801,.9678,-2.8115;2.3483,1.8244,1.8946;-.9104,-.6869,.9632;-.1656,-.6201,.3195;.8838,1.9724,-1.8618;1.1131,1.1478,-1.3895;-1.7097,-.8466,.417;.1246,2.3335,-1.3626;-2.888,1.1572,-2.1656;-2.4673,1.7814,-1.5416;1.8621,2.5635,1.474;1.8709,2.3559,.533;-1.4211,2.8133,-.5022;-1.5831,3.7609,-.4588;-1.2533,2.5217,.4277;-2.9961,-1.0776,-.7585;-2.9993,-.2401,-1.2979;-3.8895,-1.18,-.4154;3.0056,.3986,2.7139;3.7859,.5192,3.2649;2.2594,.2026,3.3368;-1.9022,-3.1728,-2.1164;-2.3494,-2.4422,-1.6386;-2.4026,-3.2687,-2.932;-.6194,.6331,-3.7174;-.0322,1.1697,-3.1352;-.5265,1.0078,-4.599;.376,-2.4082,2.6612;-.1997,-1.9043,2.0487;1.2322,-2.4142,2.2061;.8562,-.1887,4.1968;.6489,-1.0295,3.7279;.2371,.4481,3.8211;.3959,-1.8769,-2.9188;.044,-1.0683,-3.3335;-.4023,-2.3711,-2.6332;2.7929,-1.7958,1.1265;3.6344,-2.233,.9645;2.9945,-1.0292,1.7068;-.7834,1.8769,1.9392;.166,2.1051,1.8464;1.8732,-1.0118,-.1866;-.8433,.9379,1.6585;.971,-1.1072,-1.4863; 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 3211 GEPOL Volume 1714.9146 GEPOL Surface-area 1322.8355 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34492537 1451.57498857 -2595.91991394 -4472.88471758 1876.96480364 -0.10237914 -2281.41615526 1137.07122989 2.00639687 75.000199092009 75.000199092009 150.000398184017 -75.159489534839 -6.713354792869 -81.872844327708 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.4472 -530.3397 -530.3306 -530.2992 -530.2935 -530.1473 -530.0387 -530.0163 -529.9951 -529.9634 -529.9101 -529.9090 -529.8899 -529.8288 -529.7556 -30.6512 -30.5536 -30.3569 -30.3066 -30.2460 -30.1471 -30.0851 -30.0146 -29.8769 -29.7566 -29.7302 -29.6514 -29.5235 -29.3938 -29.2908 -16.4353 -16.2475 -16.1745 -16.1095 -16.0743 -16.0100 -15.9465 -15.8683 -15.8465 -15.7768 -15.7432 -15.6765 -15.6362 -15.5915 -15.5738 -13.5626 -13.2535 -13.1428 -12.9747 -12.7916 -12.5894 -12.4610 -12.4090 -12.2190 -12.1577 -11.9277 -11.8214 -11.6429 -11.6008 -11.1785 -10.3002 -10.1994 -10.1717 -10.1531 -10.1421 -10.0606 -9.9963 -9.9310 -9.9084 -9.8956 -9.8655 -9.8322 -9.7883 -9.7454 -9.7124 2.4175 3.3873 3.8489 4.0986 4.5714 4.6431 4.8257 5.0217 5.7823 6.1778 6.5068 6.5672 7.0151 7.4663 7.7320 8.2241 8.3916 8.5846 8.8239 8.9494 9.1449 9.2021 9.3808 9.6581 9.7204 9.7943 9.9504 9.9890 10.1391 10.2507 21.7588 22.4524 22.6068 22.6986 22.8157 23.1748 23.2075 23.4428 23.6399 23.7121 23.9189 24.1317 24.1866 24.7763 24.8976 24.9931 25.2417 25.4148 25.8371 25.9555 25.9886 26.1708 26.4501 26.4946 26.6865 26.9711 27.1651 27.2693 27.4398 27.7043 27.8339 28.0374 28.3254 28.4242 28.5889 28.9797 29.2136 29.4351 29.8043 30.2519 30.3621 30.4586 30.8017 30.8465 31.0880 31.2072 31.5843 31.9375 31.9861 32.1562 32.3003 32.3051 32.9172 32.9503 33.0709 33.2243 33.4228 33.5156 34.0184 34.1389 34.3352 34.7317 35.0617 35.3918 36.8266 37.1038 37.8243 37.8800 38.2091 38.8063 39.3198 39.4930 39.8780 40.2738 41.0459 46.5295 47.1858 47.4397 47.9984 48.0546 48.0795 48.1677 48.2147 48.2345 48.2962 48.3370 48.3910 48.4351 48.4403 48.4712 48.4910 48.5251 48.5591 48.5833 48.6384 48.6591 48.7116 48.7596 48.7859 48.8340 48.8490 48.9049 48.9369 48.9618 48.9814 49.0273 49.0954 49.1426 49.2341 49.2964 49.3651 49.5130 49.5898 49.8380 50.2831 50.4159 50.6577 51.2375 51.8653 52.5905 52.7675 52.9906 53.2093 53.4598 53.6409 53.7872 54.0159 54.2052 54.4652 54.7080 54.8169 55.1804 55.8088 55.9133 56.1238 67.7750 68.2625 68.4402 68.8897 68.9684 69.3539 69.4431 69.7379 70.1565 70.2087 70.3257 70.6273 71.0583 72.0036 72.9105 73.5618 73.9483 74.0229 74.4215 74.4643 74.6012 74.7462 74.8693 75.1026 75.2663 75.3869 75.4641 75.6280 76.1108 76.6368 686.6308 687.7898 689.1961 690.9204 691.7063 692.6243 693.6232 694.0100 694.5486 695.6092 695.9182 696.1946 696.5013 697.0341 697.3161 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.939772 0.454609 0.462477 -0.941451 0.461455 -0.943131 0.461194 0.466622 0.453810 -0.942323 0.459430 -0.916706 0.446181 -0.898109 0.468941 0.465518 -0.901016 0.474721 0.470490 -0.895393 0.473364 0.472730 -0.915364 0.464443 0.457268 -0.893900 0.463118 0.469382 -0.934101 0.455494 0.446212 -0.912656 0.456057 0.448210 -0.947252 0.449737 0.450603 -0.897950 0.468901 0.472150 -0.948939 0.449219 0.466102 0.458193 0.461431 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.9398 0.5454 0.5375 8.9415 0.5385 8.9431 0.5388 0.5334 0.5462 8.9423 0.5406 8.9167 0.5538 8.8981 0.5311 0.5345 8.9010 0.5253 0.5295 8.8954 0.5266 0.5273 8.9154 0.5356 0.5427 8.8939 0.5369 0.5306 8.9341 0.5445 0.5538 8.9127 0.5439 0.5518 8.9473 0.5503 0.5494 8.8979 0.5311 0.5278 8.9489 0.5508 0.5339 0.5418 0.5386 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 -0.9398 0.4546 0.4625 -0.9415 0.4615 -0.9431 0.4612 0.4666 0.4538 -0.9423 0.4594 -0.9167 0.4462 -0.8981 0.4689 0.4655 -0.9010 0.4747 0.4705 -0.8954 0.4734 0.4727 -0.9154 0.4644 0.4573 -0.8939 0.4631 0.4694 -0.9341 0.4555 0.4462 -0.9127 0.4561 0.4482 -0.9473 0.4497 0.4506 -0.8979 0.4689 0.4722 -0.9489 0.4492 0.4661 0.4582 0.4614 1.6449 0.8159 0.8093 1.6473 0.8122 1.6068 0.8093 0.8077 0.8179 1.6078 0.8115 1.6212 0.7999 1.6864 0.7648 0.8117 1.6920 0.8012 0.7634 1.6987 0.7612 0.8007 1.6250 0.8075 0.7753 1.6899 0.8108 0.7649 1.6098 0.8172 0.8179 1.6319 0.8209 0.7987 1.5934 0.8183 0.8251 1.6816 0.7659 0.7968 1.6037 0.8260 0.8065 0.8157 0.8150 1.6449 0.8159 0.8093 1.6473 0.8122 1.6068 0.8093 0.8077 0.8179 1.6078 0.8115 1.6212 0.7999 1.6864 0.7648 0.8117 1.6920 0.8012 0.7634 1.6987 0.7612 0.8007 1.6250 0.8075 0.7753 1.6899 0.8108 0.7649 1.6098 0.8172 0.8179 1.6319 0.8209 0.7987 1.5934 0.8183 0.8251 1.6816 0.7659 0.7968 1.6037 0.8260 0.8065 0.8157 0.8150 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1647 0.1252 0.6620 0.6363 0.6883 0.1284 0.6736 0.1355 0.6406 0.6617 0.1384 0.1458 0.6805 0.6862 0.1645 0.1428 0.1293 0.6837 0.1899 0.1266 0.7628 0.1505 0.7631 0.6267 0.1804 0.6080 0.7612 0.1379 0.7595 0.6198 0.1431 0.1779 0.6674 0.7762 0.1525 0.6414 0.7634 0.1192 0.6786 0.7221 0.1648 0.6572 0.7592 0.6991 0.6737 0.1757 0.7637 0.6501 0.1401 0.6728 0.6664 0 4 0 6 0 42 0 44 1 9 1 25 2 11 2 19 3 4 3 7 3 29 3 43 5 6 5 8 5 26 7 16 8 13 9 10 9 17 10 13 11 12 11 41 13 14 13 15 15 40 16 17 16 18 16 23 19 20 19 21 19 39 21 31 22 23 22 24 22 36 25 26 25 27 25 35 28 29 28 30 28 32 31 32 31 33 34 35 34 36 34 44 37 38 37 39 37 42 40 41 40 43 -0.020574458 -1144.219757903367 0.48742 0.11443 0.60185 0.80447 0.03499 0.83946 -1.39806 0.05077 -1.34729 1.69767 4.31515