Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 O H H H H H O H O H H H O 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 O H H O H H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 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 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 335.9874 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58;61/rA:63nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;;s61;s61;/rC:1.8686,-2.9399,1.06;1.1256,-2.6877,.5027;1.6697,-2.5336,1.9299;-3.778,.6827,1.3832;-.8236,-1.5176,-2.7062;-.859,.5611,-.3343;1.3266,-1.6254,3.3939;1.148,-2.137,4.1894;-.6309,-.2829,-3.9684;.2778,.0358,-3.7328;.4745,-1.1772,3.1507;-.5621,-.6458,-4.8568;-.8898,-2.0498,-1.8829;-.5787,-1.4201,-1.1864;-3.7029,1.6681,1.3213;-4.601,2.0055,1.2482;-.2444,-.1716,-.0858;.6662,.1897,-.2273;3.3887,.1427,3.2609;3.8873,-.193,2.5088;2.6658,-.51,3.3802;-.1062,3.8426,-.331;.7365,3.3815,-.3826;-.7757,3.1524,-.5282;-1.6979,2.0219,3.2684;-2.4747,1.9921,2.6829;-1.1847,2.7928,2.9491;-.8835,-.4851,2.4991;-1.0853,.4227,2.8213;-.6036,-.3627,1.5599;3.7645,-1.3338,-.1417;3.1334,-1.911,.3373;3.6611,-1.6014,-1.0743;-.3887,4.2866,2.3531;.5051,4.1899,2.6963;-.2938,4.1395,1.3854;2.1982,.8807,-.4141;2.8045,.1186,-.2642;2.1901,1.3931,.4259;-3.0252,.7947,-2.9477;-3.3355,.0107,-2.4624;-2.2112,.4897,-3.3884;-3.4941,-1.4996,-1.2699;-2.5904,-1.8159,-1.4943;-4.0905,-2.1953,-1.5641;1.9962,2.0895,2.0075;2.5046,1.4207,2.5234;1.0723,1.8726,2.1703;1.1513,-3.8077,-2.2651;.3826,-3.2168,-2.0971;1.3815,-4.1613,-1.4;-1.91,1.8616,-.7192;-2.3376,1.5692,-1.5583;-2.6093,1.8446,-.0297;3.0556,-1.9915,-2.7757;2.3712,-2.6894,-2.6217;3.6772,-2.3645,-3.4084;-3.6012,-1.0003,1.4707;-2.6941,-1.0021,1.8184;-3.5212,-1.2308,.5237;1.8456,.443,-3.2766;1.8484,.7874,-2.3706;2.2886,-.4259,-3.1909; 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 1491 RIJ-ON(X) (HFX calculated with O(N)) on functions 1491 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 210 Dim 399 ENuc 2583.6685722943 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.987e-02 Time for diagonalization 0.040 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.058 sec Total time needed 0.099 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" 335.9874 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58;61/rA:63nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;;s61;s61;/rC:1.8686,-2.9399,1.06;1.1256,-2.6877,.5027;1.6697,-2.5336,1.9299;-3.778,.6827,1.3832;-.8236,-1.5176,-2.7062;-.859,.5611,-.3343;1.3266,-1.6254,3.3939;1.148,-2.137,4.1894;-.6309,-.2829,-3.9684;.2778,.0358,-3.7328;.4745,-1.1772,3.1507;-.5621,-.6458,-4.8568;-.8898,-2.0498,-1.8829;-.5787,-1.4201,-1.1864;-3.7029,1.6681,1.3213;-4.601,2.0055,1.2482;-.2444,-.1716,-.0858;.6662,.1897,-.2273;3.3887,.1427,3.2609;3.8873,-.193,2.5088;2.6658,-.51,3.3802;-.1062,3.8426,-.331;.7365,3.3815,-.3826;-.7757,3.1524,-.5282;-1.6979,2.0219,3.2684;-2.4747,1.9921,2.6829;-1.1847,2.7928,2.9491;-.8835,-.4851,2.4991;-1.0853,.4227,2.8213;-.6036,-.3627,1.5599;3.7645,-1.3338,-.1417;3.1334,-1.911,.3373;3.6611,-1.6014,-1.0743;-.3887,4.2866,2.3531;.5051,4.1899,2.6963;-.2938,4.1395,1.3854;2.1982,.8807,-.4141;2.8045,.1186,-.2642;2.1901,1.3931,.4259;-3.0252,.7947,-2.9477;-3.3355,.0107,-2.4624;-2.2112,.4897,-3.3884;-3.4941,-1.4996,-1.2699;-2.5904,-1.8159,-1.4943;-4.0905,-2.1953,-1.5641;1.9962,2.0895,2.0075;2.5046,1.4207,2.5234;1.0723,1.8726,2.1703;1.1513,-3.8077,-2.2651;.3826,-3.2168,-2.0971;1.3815,-4.1613,-1.4;-1.91,1.8616,-.7192;-2.3376,1.5692,-1.5583;-2.6093,1.8446,-.0297;3.0556,-1.9915,-2.7757;2.3712,-2.6894,-2.6217;3.6772,-2.3645,-3.4084;-3.6012,-1.0003,1.4707;-2.6941,-1.0021,1.8184;-3.5212,-1.2308,.5237;1.8456,.443,-3.2766;1.8484,.7874,-2.3706;2.2886,-.4259,-3.1909; 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 4491 GEPOL Volume 2398.6103 GEPOL Surface-area 1849.6117 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.6s) Overall time for CPCM initialization 1.8s -1602.09047357 2583.66857229 -4185.75904587 -7361.62204776 3175.86300189 -0.14352367 -3193.99814198 1591.90766841 2.00639661 104.999965906142 104.999965906142 209.999931812284 -105.226305111842 -9.401668276723 -114.627973388564 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3867 -530.3653 -530.3087 -530.2938 -530.2830 -530.1416 -530.1388 -530.1159 -530.0898 -530.0750 -530.0710 -530.0702 -530.0347 -530.0032 -529.9891 -529.9872 -529.9727 -529.9669 -529.8779 -529.7679 -529.7406 -30.6749 -30.5470 -30.4909 -30.3646 -30.3234 -30.2646 -30.2387 -30.1865 -30.1296 -30.0969 -30.0363 -29.8912 -29.8091 -29.7741 -29.7182 -29.6780 -29.6389 -29.5474 -29.4804 -29.3882 -29.2309 -16.3534 -16.2708 -16.2451 -16.1262 -16.1194 -16.0523 -15.9997 -15.9867 -15.9660 -15.9402 -15.8993 -15.8679 -15.8573 -15.8103 -15.7996 -15.7410 -15.7306 -15.7166 -15.7072 -15.5754 -15.5009 -13.5196 -13.5056 -13.2977 -13.2336 -13.0675 -12.7664 -12.7494 -12.7108 -12.6662 -12.5407 -12.3444 -12.2243 -12.1059 -12.0538 -12.0102 -11.8765 -11.8136 -11.7549 -11.5515 -11.4496 -11.2620 -10.2455 -10.2424 -10.1867 -10.1688 -10.1390 -10.0939 -10.0825 -10.0447 -10.0084 -9.9822 -9.9563 -9.9480 -9.9315 -9.9196 -9.9008 -9.8660 -9.8454 -9.7999 -9.7413 -9.7059 -9.7017 2.0255 3.0253 3.2486 3.6864 4.1243 4.2974 4.4440 4.5941 4.8433 4.9991 5.6029 5.7300 5.9066 6.1650 6.2384 6.6097 6.8640 7.0502 7.5041 7.5513 7.9780 8.0645 8.3732 8.4759 8.5925 8.8486 9.0159 9.0445 9.1025 9.2942 9.4811 9.5669 9.6067 9.7582 9.8880 9.9475 10.0335 10.1069 10.1812 10.2536 10.2659 10.4771 21.5919 21.6777 21.9246 22.2330 22.4545 22.5727 22.7378 22.8982 23.1765 23.2792 23.4327 23.5537 23.6860 23.7904 23.9103 24.1860 24.3417 24.5744 24.6419 24.8025 25.0222 25.1502 25.2348 25.3287 25.4261 25.5793 25.7867 25.8287 25.9465 26.1979 26.2377 26.3134 26.5333 26.5668 26.7710 26.9887 27.0001 27.2907 27.4045 27.6962 27.7366 27.8406 28.0827 28.2232 28.3534 28.3720 28.4994 28.7028 28.8312 29.0131 29.2749 29.4038 29.7032 29.7606 29.9446 30.0758 30.3165 30.3540 30.6485 30.8725 30.9336 31.1975 31.2500 31.5094 31.6412 31.7323 31.9448 32.1255 32.3422 32.3944 32.4739 32.6327 32.7189 32.9038 33.1070 33.3372 33.4180 33.5742 33.6438 33.7164 33.8206 34.1629 34.2908 34.3898 34.9097 35.1743 35.3212 35.5985 35.7476 36.1220 36.4188 36.6592 36.9577 37.3890 37.9273 38.2672 38.6497 39.2053 39.5890 39.6731 40.0051 40.2892 40.4887 40.8544 41.3312 46.4550 47.1196 47.3452 47.6416 47.8671 48.0167 48.0904 48.1229 48.1623 48.1815 48.2226 48.2632 48.2789 48.3210 48.3370 48.3737 48.3807 48.4054 48.4449 48.4572 48.4774 48.5212 48.5427 48.5633 48.6035 48.6363 48.6626 48.6706 48.6983 48.7036 48.7227 48.7674 48.7860 48.8078 48.8215 48.8288 48.8798 48.8900 48.8968 48.9245 48.9580 49.0130 49.0463 49.0694 49.1263 49.1594 49.2220 49.2332 49.3063 49.3426 49.3952 49.5678 49.7170 49.8416 50.1317 50.3555 50.6780 50.8630 51.0466 51.3240 51.4911 51.9652 52.2643 52.7570 52.9165 53.0581 53.1732 53.2709 53.3741 53.5982 53.6572 53.7671 53.8838 54.3522 54.3685 54.7378 54.9898 55.1108 55.4562 55.5465 55.9096 56.1493 56.4311 57.1334 67.9412 68.0421 68.2473 68.3918 68.5917 68.8181 68.8496 69.0073 69.4226 69.4607 69.6469 69.7134 69.7268 69.8766 70.4682 70.7148 71.2825 72.0361 72.3750 72.6870 73.4774 73.9387 74.2501 74.3605 74.4462 74.5264 74.6306 74.6832 74.8814 75.0073 75.2093 75.3851 75.4630 75.5179 75.6538 75.6884 75.8257 75.8829 76.0997 76.2730 76.6406 77.1805 687.0725 688.2063 688.8724 689.1801 689.6642 691.2297 691.6941 692.4694 692.7405 694.0321 694.2061 695.2163 695.3033 695.4974 695.5959 695.8248 696.4012 696.8911 697.2002 697.6817 698.8602 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 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 O H H H H H O H O H H H O 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 O H H O H H O H H O H H O H H -0.916793 0.453831 0.463784 0.468750 0.463075 0.466978 -0.900420 0.472414 -0.902278 0.473511 0.479979 0.467974 -0.937472 0.475766 -0.898957 0.470592 -0.946079 0.466590 -0.913010 0.456568 0.466919 -0.917900 0.454688 0.467872 -0.951687 0.450743 0.452593 -0.945252 0.459732 0.469681 -0.947494 0.449550 0.452126 -0.917548 0.451351 0.456663 -0.951716 0.453372 0.464805 -0.931418 0.448869 0.458638 -0.893892 0.469822 0.468943 -0.916552 0.460181 0.448771 -0.915001 0.469442 0.460557 -0.938099 0.463928 0.468195 -0.899011 0.469620 0.468629 -0.933129 0.447596 0.458675 -0.933526 0.456745 0.458717 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 O H H H H H O H O H H H O 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 O H H O H H O H H O H H O H H 8.9168 0.5462 0.5362 0.5312 0.5369 0.5330 8.9004 0.5276 8.9023 0.5265 0.5200 0.5320 8.9375 0.5242 8.8990 0.5294 8.9461 0.5334 8.9130 0.5434 0.5331 8.9179 0.5453 0.5321 8.9517 0.5493 0.5474 8.9453 0.5403 0.5303 8.9475 0.5505 0.5479 8.9175 0.5486 0.5433 8.9517 0.5466 0.5352 8.9314 0.5511 0.5414 8.8939 0.5302 0.5311 8.9166 0.5398 0.5512 8.9150 0.5306 0.5394 8.9381 0.5361 0.5318 8.8990 0.5304 0.5314 8.9331 0.5524 0.5413 8.9335 0.5433 0.5413 8.0000 1.0000 1.0000 1.0000 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 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 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 -0.9168 0.4538 0.4638 0.4688 0.4631 0.4670 -0.9004 0.4724 -0.9023 0.4735 0.4800 0.4680 -0.9375 0.4758 -0.8990 0.4706 -0.9461 0.4666 -0.9130 0.4566 0.4669 -0.9179 0.4547 0.4679 -0.9517 0.4507 0.4526 -0.9453 0.4597 0.4697 -0.9475 0.4495 0.4521 -0.9175 0.4514 0.4567 -0.9517 0.4534 0.4648 -0.9314 0.4489 0.4586 -0.8939 0.4698 0.4689 -0.9166 0.4602 0.4488 -0.9150 0.4694 0.4606 -0.9381 0.4639 0.4682 -0.8990 0.4696 0.4686 -0.9331 0.4476 0.4587 -0.9335 0.4567 0.4587 1.6241 0.7855 0.8099 0.8052 0.8099 0.8080 1.6960 0.7621 1.6835 0.8025 0.7931 0.7655 1.6605 0.7944 1.6873 0.7642 1.6477 0.8124 1.6342 0.7801 0.8055 1.6261 0.7831 0.8048 1.5855 0.8170 0.8237 1.6391 0.8171 0.8025 1.5949 0.8250 0.8170 1.6219 0.7875 0.8195 1.6210 0.8243 0.8108 1.6166 0.8189 0.8101 1.6907 0.8016 0.7651 1.6314 0.8166 0.7966 1.6349 0.8028 0.7764 1.6538 0.8141 0.8048 1.6874 0.8057 0.7650 1.6107 0.8192 0.8136 1.6150 0.8060 0.8131 1.6241 0.7855 0.8099 0.8052 0.8099 0.8080 1.6960 0.7621 1.6835 0.8025 0.7931 0.7655 1.6605 0.7944 1.6873 0.7642 1.6477 0.8124 1.6342 0.7801 0.8055 1.6261 0.7831 0.8048 1.5855 0.8170 0.8237 1.6391 0.8171 0.8025 1.5949 0.8250 0.8170 1.6219 0.7875 0.8195 1.6210 0.8243 0.8108 1.6166 0.8189 0.8101 1.6907 0.8016 0.7651 1.6314 0.8166 0.7966 1.6349 0.8028 0.7764 1.6538 0.8141 0.8048 1.6874 0.8057 0.7650 1.6107 0.8192 0.8136 1.6150 0.8060 0.8131 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7649 0.6673 0.1495 0.1414 0.6237 0.1785 0.1433 0.6602 0.6350 0.1648 0.7593 0.6148 0.1380 0.6246 0.7640 0.1125 0.1738 0.1730 0.6380 0.1512 0.1459 0.1534 0.7614 0.1162 0.1482 0.6249 0.1586 0.1796 0.7703 0.6656 0.1650 0.7703 0.6644 0.1574 0.1391 0.6995 0.6759 0.1574 0.1469 0.6567 0.6372 0.1081 0.6751 0.6943 0.1709 0.1226 0.7708 0.6620 0.6486 0.6446 0.1594 0.7057 0.6961 0.1728 0.1121 0.6453 0.7641 0.1317 0.6505 0.7607 0.6555 0.7669 0.1736 0.6387 0.6516 0.6281 0.7634 0.1340 0.7100 0.6803 0.7187 0.6784 0 1 0 2 0 31 2 6 3 14 3 57 4 8 4 12 5 16 5 51 6 7 6 10 6 20 8 9 8 11 8 41 9 60 10 27 12 13 12 43 12 49 13 16 14 15 14 25 14 53 16 17 16 29 17 36 18 19 18 20 18 46 21 22 21 23 21 35 23 51 24 25 24 26 24 28 26 33 27 28 27 29 27 58 30 31 30 32 30 37 32 54 33 34 33 35 36 37 36 38 38 45 39 40 39 41 39 52 40 42 42 43 42 44 42 59 45 46 45 47 48 49 48 50 48 55 51 52 51 53 54 55 54 56 54 62 57 58 57 59 60 61 60 62 -0.031741307 -1601.915778860743 -0.48188 -0.21554 -0.69742 -3.69106 -0.52790 -4.21895 -1.50284 -0.33991 -1.84275 4.65636 11.83553 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 O H H H H H O H O H H H O 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 O H H O H H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 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 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 335.9874 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58;61/rA:63nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;;s61;s61;/rC:1.8681,-2.9394,1.0597;1.1251,-2.6865,.5029;1.67,-2.5321,1.9295;-3.7772,.6834,1.3796;-.8235,-1.5169,-2.7063;-.858,.5614,-.3348;1.3265,-1.6249,3.3942;1.1471,-2.1365,4.1895;-.6311,-.2829,-3.9685;.2777,.0357,-3.7328;.4746,-1.1759,3.1507;-.5621,-.6467,-4.8565;-.8902,-2.0492,-1.883;-.579,-1.4195,-1.1864;-3.7026,1.6691,1.3218;-4.6008,2.0061,1.2481;-.2432,-.1711,-.0863;.6676,.1903,-.2278;3.391,.1405,3.2614;3.8884,-.1969,2.5093;2.6663,-.5102,3.3813;-.1065,3.8426,-.332;.7355,3.3802,-.3849;-.777,3.1526,-.5279;-1.6988,2.0209,3.2685;-2.4762,1.9916,2.6838;-1.1865,2.792,2.9474;-.8815,-.4837,2.4994;-1.0845,.424,2.821;-.6019,-.3618,1.5601;3.7633,-1.3333,-.1422;3.1328,-1.9107,.3376;3.6601,-1.6025,-1.0745;-.3914,4.2846,2.3519;.5023,4.1909,2.6954;-.2939,4.1401,1.384;2.1975,.8808,-.4144;2.8029,.1178,-.2652;2.1901,1.3926,.4261;-3.0251,.7946,-2.9471;-3.3344,.01,-2.462;-2.2107,.4895,-3.3873;-3.4937,-1.4995,-1.2694;-2.5897,-1.8151,-1.494;-4.089,-2.1964,-1.5636;1.9965,2.0873,2.0094;2.5069,1.4187,2.5239;1.0732,1.8696,2.1738;1.1505,-3.8069,-2.2654;.3821,-3.2156,-2.097;1.3808,-4.1596,-1.4002;-1.9102,1.8609,-.719;-2.3384,1.5683,-1.5579;-2.6095,1.8445,-.0294;3.0547,-1.9904,-2.7755;2.3718,-2.6894,-2.6204;3.6765,-2.3636,-3.408;-3.5994,-.999,1.4706;-2.6917,-1.0011,1.8168;-3.5202,-1.2307,.5236;1.8445,.443,-3.2761;1.8479,.787,-2.3699;2.288,-.4257,-3.191; 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 1491 RIJ-ON(X) (HFX calculated with O(N)) on functions 1491 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 210 Dim 399 ENuc 2583.9795158043 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.982e-02 Time for diagonalization 0.039 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.262 sec Total time needed 0.303 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" 335.9874 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58;61/rA:63nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;;s61;s61;/rC:1.8681,-2.9394,1.0597;1.1251,-2.6865,.5029;1.67,-2.5321,1.9295;-3.7772,.6834,1.3796;-.8235,-1.5169,-2.7063;-.858,.5614,-.3348;1.3265,-1.6249,3.3942;1.1471,-2.1365,4.1895;-.6311,-.2829,-3.9685;.2777,.0357,-3.7328;.4746,-1.1759,3.1507;-.5621,-.6467,-4.8565;-.8902,-2.0492,-1.883;-.579,-1.4195,-1.1864;-3.7026,1.6691,1.3218;-4.6008,2.0061,1.2481;-.2432,-.1711,-.0863;.6676,.1903,-.2278;3.391,.1405,3.2614;3.8884,-.1969,2.5093;2.6663,-.5102,3.3813;-.1065,3.8426,-.332;.7355,3.3802,-.3849;-.777,3.1526,-.5279;-1.6988,2.0209,3.2685;-2.4762,1.9916,2.6838;-1.1865,2.792,2.9474;-.8815,-.4837,2.4994;-1.0845,.424,2.821;-.6019,-.3618,1.5601;3.7633,-1.3333,-.1422;3.1328,-1.9107,.3376;3.6601,-1.6025,-1.0745;-.3914,4.2846,2.3519;.5023,4.1909,2.6954;-.2939,4.1401,1.384;2.1975,.8808,-.4144;2.8029,.1178,-.2652;2.1901,1.3926,.4261;-3.0251,.7946,-2.9471;-3.3344,.01,-2.462;-2.2107,.4895,-3.3873;-3.4937,-1.4995,-1.2694;-2.5897,-1.8151,-1.494;-4.089,-2.1964,-1.5636;1.9965,2.0873,2.0094;2.5069,1.4187,2.5239;1.0732,1.8696,2.1738;1.1505,-3.8069,-2.2654;.3821,-3.2156,-2.097;1.3808,-4.1596,-1.4002;-1.9102,1.8609,-.719;-2.3384,1.5683,-1.5579;-2.6095,1.8445,-.0294;3.0547,-1.9904,-2.7755;2.3718,-2.6894,-2.6204;3.6765,-2.3636,-3.408;-3.5994,-.999,1.4706;-2.6917,-1.0011,1.8168;-3.5202,-1.2307,.5236;1.8445,.443,-3.2761;1.8479,.787,-2.3699;2.288,-.4257,-3.191; 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 4491 GEPOL Volume 2398.3026 GEPOL Surface-area 1849.2218 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.5s) Overall time for CPCM initialization 1.6s -1602.09053266 2583.97951580 -4186.07004847 -7362.24307597 3176.17302751 -0.14355897 -3193.99810070 1591.90756804 2.00639671 104.999967856197 104.999967856197 209.999935712394 -105.226304683004 -9.401786449798 -114.628091132803 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3811 -530.3651 -530.3106 -530.2950 -530.2828 -530.1431 -530.1410 -530.1154 -530.0883 -530.0747 -530.0675 -530.0654 -530.0318 -529.9997 -529.9934 -529.9926 -529.9844 -529.9668 -529.8825 -529.7655 -529.7349 -30.6750 -30.5460 -30.4916 -30.3652 -30.3234 -30.2641 -30.2376 -30.1871 -30.1310 -30.0988 -30.0375 -29.8908 -29.8089 -29.7730 -29.7175 -29.6793 -29.6400 -29.5466 -29.4781 -29.3872 -29.2297 -16.3525 -16.2707 -16.2437 -16.1260 -16.1180 -16.0495 -15.9988 -15.9855 -15.9651 -15.9388 -15.8993 -15.8659 -15.8561 -15.8085 -15.7975 -15.7421 -15.7304 -15.7142 -15.7047 -15.5744 -15.4966 -13.5207 -13.5076 -13.2994 -13.2342 -13.0712 -12.7690 -12.7509 -12.7118 -12.6675 -12.5426 -12.3449 -12.2266 -12.1066 -12.0554 -12.0120 -11.8768 -11.8133 -11.7562 -11.5510 -11.4492 -11.2620 -10.2441 -10.2419 -10.1863 -10.1683 -10.1392 -10.0936 -10.0821 -10.0444 -10.0088 -9.9836 -9.9568 -9.9502 -9.9313 -9.9187 -9.8997 -9.8655 -9.8458 -9.8018 -9.7407 -9.7057 -9.6995 2.0260 3.0263 3.2487 3.6872 4.1250 4.2984 4.4443 4.5936 4.8430 4.9996 5.6041 5.7305 5.9059 6.1661 6.2404 6.6115 6.8659 7.0532 7.5065 7.5533 7.9803 8.0666 8.3746 8.4748 8.5946 8.8509 9.0171 9.0467 9.1046 9.2940 9.4837 9.5696 9.6066 9.7611 9.8908 9.9495 10.0374 10.1101 10.1799 10.2553 10.2693 10.4838 21.5899 21.6736 21.9211 22.2303 22.4516 22.5689 22.7369 22.8932 23.1728 23.2776 23.4299 23.5526 23.6856 23.7916 23.9071 24.1865 24.3406 24.5745 24.6393 24.8016 25.0215 25.1501 25.2343 25.3291 25.4244 25.5814 25.7864 25.8279 25.9478 26.1978 26.2382 26.3135 26.5337 26.5662 26.7715 26.9903 27.0014 27.2919 27.4057 27.6971 27.7366 27.8430 28.0876 28.2261 28.3545 28.3725 28.5045 28.7047 28.8348 29.0154 29.2768 29.4073 29.7069 29.7651 29.9473 30.0769 30.3226 30.3598 30.6555 30.8737 30.9391 31.2020 31.2504 31.5139 31.6427 31.7373 31.9487 32.1281 32.3436 32.3968 32.4828 32.6399 32.7226 32.9068 33.1073 33.3401 33.4167 33.5758 33.6448 33.7179 33.8242 34.1672 34.2926 34.3889 34.9113 35.1770 35.3220 35.6092 35.7506 36.1252 36.4219 36.6630 36.9611 37.3977 37.9353 38.2698 38.6555 39.2057 39.5971 39.6786 40.0057 40.2904 40.4855 40.8523 41.3360 46.4567 47.1224 47.3464 47.6430 47.8682 48.0166 48.0893 48.1221 48.1641 48.1804 48.2226 48.2624 48.2770 48.3207 48.3365 48.3726 48.3819 48.4043 48.4447 48.4564 48.4782 48.5211 48.5418 48.5626 48.6030 48.6375 48.6633 48.6693 48.6986 48.7042 48.7217 48.7672 48.7861 48.8078 48.8210 48.8286 48.8801 48.8886 48.8966 48.9243 48.9585 49.0127 49.0469 49.0681 49.1275 49.1585 49.2227 49.2337 49.3080 49.3437 49.3931 49.5672 49.7166 49.8391 50.1309 50.3558 50.6756 50.8645 51.0450 51.3256 51.4937 51.9657 52.2652 52.7564 52.9144 53.0542 53.1711 53.2703 53.3731 53.5954 53.6562 53.7657 53.8812 54.3511 54.3669 54.7349 54.9863 55.1092 55.4544 55.5428 55.9024 56.1507 56.4322 57.1313 67.9446 68.0446 68.2518 68.3937 68.5973 68.8198 68.8499 69.0115 69.4266 69.4666 69.6513 69.7157 69.7327 69.8797 70.4831 70.7188 71.2922 72.0466 72.3805 72.6926 73.4856 73.9475 74.2356 74.3637 74.4411 74.5307 74.6357 74.6930 74.8860 75.0135 75.2139 75.3884 75.4628 75.5223 75.6607 75.6879 75.8305 75.8809 76.1034 76.2818 76.6500 77.1953 687.0742 688.2093 688.8770 689.1802 689.6677 691.2320 691.7008 692.4735 692.7472 694.0362 694.2141 695.2162 695.3068 695.5035 695.6035 695.8271 696.4102 696.8997 697.2075 697.6928 698.8703 -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 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 O H H H H H O H O H H H O 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 O H H O H H O H H O H H O H H -0.916790 0.453832 0.463787 0.468770 0.463091 0.466936 -0.900492 0.472366 -0.902294 0.473534 0.479997 0.467976 -0.937479 0.475773 -0.898946 0.470611 -0.946203 0.466612 -0.913026 0.456578 0.466894 -0.917843 0.454683 0.467855 -0.951711 0.450708 0.452625 -0.945339 0.459799 0.469697 -0.947489 0.449560 0.452134 -0.917584 0.451391 0.456750 -0.951639 0.453428 0.464839 -0.931384 0.448862 0.458635 -0.893902 0.469836 0.468941 -0.916634 0.460154 0.448762 -0.915035 0.469447 0.460537 -0.938128 0.463915 0.468170 -0.898949 0.469637 0.468642 -0.933082 0.447578 0.458677 -0.933550 0.456758 0.458725 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 O H H H H H O H O H H H O 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 O H H O H H O H H O H H O H H 8.9168 0.5462 0.5362 0.5312 0.5369 0.5331 8.9005 0.5276 8.9023 0.5265 0.5200 0.5320 8.9375 0.5242 8.8989 0.5294 8.9462 0.5334 8.9130 0.5434 0.5331 8.9178 0.5453 0.5321 8.9517 0.5493 0.5474 8.9453 0.5402 0.5303 8.9475 0.5504 0.5479 8.9176 0.5486 0.5432 8.9516 0.5466 0.5352 8.9314 0.5511 0.5414 8.8939 0.5302 0.5311 8.9166 0.5398 0.5512 8.9150 0.5306 0.5395 8.9381 0.5361 0.5318 8.8989 0.5304 0.5314 8.9331 0.5524 0.5413 8.9336 0.5432 0.5413 8.0000 1.0000 1.0000 1.0000 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 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 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 -0.9168 0.4538 0.4638 0.4688 0.4631 0.4669 -0.9005 0.4724 -0.9023 0.4735 0.4800 0.4680 -0.9375 0.4758 -0.8989 0.4706 -0.9462 0.4666 -0.9130 0.4566 0.4669 -0.9178 0.4547 0.4679 -0.9517 0.4507 0.4526 -0.9453 0.4598 0.4697 -0.9475 0.4496 0.4521 -0.9176 0.4514 0.4568 -0.9516 0.4534 0.4648 -0.9314 0.4489 0.4586 -0.8939 0.4698 0.4689 -0.9166 0.4602 0.4488 -0.9150 0.4694 0.4605 -0.9381 0.4639 0.4682 -0.8989 0.4696 0.4686 -0.9331 0.4476 0.4587 -0.9336 0.4568 0.4587 1.6241 0.7855 0.8099 0.8052 0.8099 0.8080 1.6959 0.7622 1.6835 0.8024 0.7930 0.7655 1.6605 0.7944 1.6874 0.7642 1.6475 0.8123 1.6342 0.7801 0.8055 1.6262 0.7831 0.8048 1.5856 0.8171 0.8236 1.6390 0.8171 0.8025 1.5950 0.8249 0.8170 1.6219 0.7874 0.8194 1.6212 0.8243 0.8108 1.6167 0.8189 0.8101 1.6908 0.8016 0.7651 1.6312 0.8166 0.7966 1.6349 0.8028 0.7764 1.6538 0.8141 0.8048 1.6876 0.8057 0.7650 1.6108 0.8192 0.8135 1.6150 0.8060 0.8131 1.6241 0.7855 0.8099 0.8052 0.8099 0.8080 1.6959 0.7622 1.6835 0.8024 0.7930 0.7655 1.6605 0.7944 1.6874 0.7642 1.6475 0.8123 1.6342 0.7801 0.8055 1.6262 0.7831 0.8048 1.5856 0.8171 0.8236 1.6390 0.8171 0.8025 1.5950 0.8249 0.8170 1.6219 0.7874 0.8194 1.6212 0.8243 0.8108 1.6167 0.8189 0.8101 1.6908 0.8016 0.7651 1.6312 0.8166 0.7966 1.6349 0.8028 0.7764 1.6538 0.8141 0.8048 1.6876 0.8057 0.7650 1.6108 0.8192 0.8135 1.6150 0.8060 0.8131 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7649 0.6673 0.1495 0.1414 0.6236 0.1785 0.1434 0.6601 0.6350 0.1648 0.7594 0.6146 0.1381 0.6245 0.7640 0.1126 0.1739 0.1732 0.6379 0.1514 0.1460 0.1534 0.7614 0.1163 0.1482 0.6246 0.1586 0.1799 0.7703 0.6655 0.1650 0.7703 0.6644 0.1575 0.1391 0.6994 0.6758 0.1577 0.1471 0.6564 0.6372 0.1080 0.6750 0.6942 0.1711 0.1227 0.7709 0.6619 0.6484 0.6447 0.1594 0.7057 0.6961 0.1730 0.1121 0.6452 0.7641 0.1318 0.6506 0.7608 0.6554 0.7670 0.1736 0.6385 0.6516 0.6281 0.7634 0.1341 0.7101 0.6802 0.7186 0.6783 0 1 0 2 0 31 2 6 3 14 3 57 4 8 4 12 5 16 5 51 6 7 6 10 6 20 8 9 8 11 8 41 9 60 10 27 12 13 12 43 12 49 13 16 14 15 14 25 14 53 16 17 16 29 17 36 18 19 18 20 18 46 21 22 21 23 21 35 23 51 24 25 24 26 24 28 26 33 27 28 27 29 27 58 30 31 30 32 30 37 32 54 33 34 33 35 36 37 36 38 38 45 39 40 39 41 39 52 40 42 42 43 42 44 42 59 45 46 45 47 48 49 48 50 48 55 51 52 51 53 54 55 54 56 54 62 57 58 57 59 60 61 60 62 -0.031751277 -1601.915771718454 -0.47808 -0.21511 -0.69318 -3.69142 -0.52642 -4.21784 -1.50598 -0.34124 -1.84722 4.65649 11.83586 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 O H H H H H O H O H H H O 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 O H H O H H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 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 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 335.9874 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58;61/rA:63nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;;s61;s61;/rC:1.8673,-2.9377,1.0597;1.1243,-2.6849,.5029;1.6686,-2.5303,1.9293;-3.776,.685,1.3843;-.8242,-1.5161,-2.7063;-.8568,.5614,-.3353;1.3261,-1.6239,3.3946;1.1459,-2.1353,4.1899;-.6312,-.2834,-3.9683;.2776,.0355,-3.7324;.4745,-1.1736,3.1509;-.562,-.6472,-4.8563;-.8904,-2.0484,-1.8829;-.5785,-1.4183,-1.1867;-3.7024,1.6703,1.3199;-4.6011,2.0063,1.2467;-.2413,-.1705,-.0872;.6696,.1913,-.229;3.3943,.1363,3.2628;3.8924,-.2003,2.5107;2.67,-.5149,3.3818;-.1078,3.8424,-.3331;.7344,3.38,-.3865;-.7774,3.1517,-.5297;-1.7007,2.0201,3.2682;-2.4772,1.9921,2.6818;-1.1891,2.7925,2.9479;-.8784,-.4807,2.4997;-1.0829,.4269,2.8209;-.599,-.3592,1.5603;3.762,-1.3329,-.1422;3.131,-1.9104,.3371;3.6585,-1.6015,-1.0747;-.3952,4.2843,2.35;.4986,4.1877,2.6911;-.2994,4.1373,1.382;2.1968,.8806,-.4144;2.8023,.1174,-.2661;2.1897,1.3917,.4264;-3.0247,.7941,-2.946;-3.3337,.0092,-2.461;-2.2106,.4879,-3.3862;-3.4924,-1.4995,-1.2691;-2.5884,-1.8155,-1.4938;-4.0871,-2.1973,-1.5627;1.9981,2.0829,2.0129;2.5079,1.4136,2.5268;1.0745,1.8662,2.1768;1.1497,-3.8054,-2.2656;.3809,-3.2144,-2.0974;1.3798,-4.1569,-1.3999;-1.91,1.8598,-.7192;-2.3384,1.5669,-1.5582;-2.6099,1.8436,-.03;3.0544,-1.9891,-2.7742;2.3695,-2.6869,-2.6218;3.6754,-2.3626,-3.4072;-3.597,-.9974,1.4691;-2.6896,-.9996,1.8162;-3.5154,-1.2277,.5218;1.8433,.4429,-3.2755;1.8466,.7868,-2.3692;2.2869,-.4258,-3.19; 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 1491 RIJ-ON(X) (HFX calculated with O(N)) on functions 1491 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 210 Dim 399 ENuc 2584.4870281900 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.973e-02 Time for diagonalization 0.040 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.792 sec Total time needed 0.834 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" 335.9874 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58;61/rA:63nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;;s61;s61;/rC:1.8673,-2.9377,1.0597;1.1243,-2.6849,.5029;1.6686,-2.5303,1.9293;-3.776,.685,1.3843;-.8242,-1.5161,-2.7063;-.8568,.5614,-.3353;1.3261,-1.6239,3.3946;1.1459,-2.1353,4.1899;-.6312,-.2834,-3.9683;.2776,.0355,-3.7324;.4745,-1.1736,3.1509;-.562,-.6472,-4.8563;-.8904,-2.0484,-1.8829;-.5785,-1.4183,-1.1867;-3.7024,1.6703,1.3199;-4.6011,2.0063,1.2467;-.2413,-.1705,-.0872;.6696,.1913,-.229;3.3943,.1363,3.2628;3.8924,-.2003,2.5107;2.67,-.5149,3.3818;-.1078,3.8424,-.3331;.7344,3.38,-.3865;-.7774,3.1517,-.5297;-1.7007,2.0201,3.2682;-2.4772,1.9921,2.6818;-1.1891,2.7925,2.9479;-.8784,-.4807,2.4997;-1.0829,.4269,2.8209;-.599,-.3592,1.5603;3.762,-1.3329,-.1422;3.131,-1.9104,.3371;3.6585,-1.6015,-1.0747;-.3952,4.2843,2.35;.4986,4.1877,2.6911;-.2994,4.1373,1.382;2.1968,.8806,-.4144;2.8023,.1174,-.2661;2.1897,1.3917,.4264;-3.0247,.7941,-2.946;-3.3337,.0092,-2.461;-2.2106,.4879,-3.3862;-3.4924,-1.4995,-1.2691;-2.5884,-1.8155,-1.4938;-4.0871,-2.1973,-1.5627;1.9981,2.0829,2.0129;2.5079,1.4136,2.5268;1.0745,1.8662,2.1768;1.1497,-3.8054,-2.2656;.3809,-3.2144,-2.0974;1.3798,-4.1569,-1.3999;-1.91,1.8598,-.7192;-2.3384,1.5669,-1.5582;-2.6099,1.8436,-.03;3.0544,-1.9891,-2.7742;2.3695,-2.6869,-2.6218;3.6754,-2.3626,-3.4072;-3.597,-.9974,1.4691;-2.6896,-.9996,1.8162;-3.5154,-1.2277,.5218;1.8433,.4429,-3.2755;1.8466,.7868,-2.3692;2.2869,-.4258,-3.19; 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 4487 GEPOL Volume 2397.9670 GEPOL Surface-area 1848.7267 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.5s) Overall time for CPCM initialization 1.6s -1602.09060012 2584.48702819 -4186.57762831 -7363.24850333 3176.67087501 -0.14359345 -3193.99841470 1591.90781457 2.00639659 104.999966538938 104.999966538938 209.999933077876 -105.226450019544 -9.401999838877 -114.628449858421 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3792 -530.3664 -530.3124 -530.2986 -530.2825 -530.1423 -530.1390 -530.1146 -530.0861 -530.0741 -530.0646 -530.0635 -530.0363 -530.0018 -529.9884 -529.9877 -529.9749 -529.9691 -529.8844 -529.7641 -529.7407 -30.6757 -30.5452 -30.4931 -30.3664 -30.3236 -30.2638 -30.2368 -30.1867 -30.1316 -30.0983 -30.0380 -29.8911 -29.8086 -29.7720 -29.7171 -29.6795 -29.6387 -29.5452 -29.4760 -29.3864 -29.2274 -16.3527 -16.2709 -16.2418 -16.1261 -16.1173 -16.0479 -15.9977 -15.9852 -15.9658 -15.9369 -15.8983 -15.8639 -15.8542 -15.8076 -15.7955 -15.7377 -15.7271 -15.7114 -15.7020 -15.5734 -15.4903 -13.5231 -13.5110 -13.3012 -13.2379 -13.0727 -12.7715 -12.7529 -12.7125 -12.6679 -12.5437 -12.3454 -12.2275 -12.1061 -12.0565 -12.0128 -11.8775 -11.8177 -11.7580 -11.5500 -11.4503 -11.2624 -10.2442 -10.2413 -10.1870 -10.1706 -10.1399 -10.0927 -10.0805 -10.0435 -10.0077 -9.9818 -9.9562 -9.9472 -9.9308 -9.9186 -9.8984 -9.8646 -9.8450 -9.8004 -9.7405 -9.7048 -9.6997 2.0268 3.0265 3.2502 3.6876 4.1262 4.2994 4.4451 4.5936 4.8440 5.0009 5.6067 5.7370 5.9063 6.1682 6.2434 6.6112 6.8689 7.0570 7.5091 7.5619 7.9812 8.0701 8.3768 8.4747 8.6002 8.8557 9.0199 9.0502 9.1078 9.2963 9.4858 9.5722 9.6130 9.7667 9.8928 9.9524 10.0412 10.1134 10.1789 10.2599 10.2739 10.4950 21.5875 21.6683 21.9210 22.2267 22.4462 22.5662 22.7340 22.8898 23.1667 23.2758 23.4262 23.5479 23.6857 23.7847 23.9023 24.1839 24.3388 24.5713 24.6334 24.8007 25.0186 25.1504 25.2373 25.3305 25.4260 25.5810 25.7868 25.8274 25.9466 26.2001 26.2368 26.3136 26.5338 26.5678 26.7726 26.9911 27.0038 27.2927 27.4130 27.6991 27.7419 27.8445 28.0896 28.2274 28.3546 28.3768 28.5075 28.7059 28.8370 29.0173 29.2765 29.4121 29.7137 29.7653 29.9502 30.0778 30.3276 30.3601 30.6564 30.8768 30.9460 31.2087 31.2553 31.5206 31.6454 31.7556 31.9511 32.1301 32.3468 32.4013 32.4934 32.6466 32.7279 32.9089 33.1100 33.3437 33.4147 33.5794 33.6472 33.7223 33.8317 34.1737 34.2973 34.3930 34.9188 35.1833 35.3268 35.6198 35.7640 36.1354 36.4234 36.6647 36.9623 37.4081 37.9387 38.2669 38.6530 39.2073 39.6029 39.6774 40.0013 40.2954 40.4826 40.8559 41.3367 46.4614 47.1247 47.3477 47.6423 47.8691 48.0168 48.0874 48.1224 48.1657 48.1784 48.2221 48.2601 48.2758 48.3205 48.3375 48.3719 48.3837 48.4041 48.4446 48.4567 48.4787 48.5215 48.5408 48.5618 48.6022 48.6380 48.6641 48.6685 48.6992 48.7047 48.7205 48.7681 48.7875 48.8094 48.8241 48.8294 48.8814 48.8905 48.8971 48.9257 48.9595 49.0145 49.0491 49.0693 49.1265 49.1585 49.2232 49.2360 49.3054 49.3421 49.3935 49.5674 49.7159 49.8383 50.1321 50.3553 50.6776 50.8634 51.0437 51.3252 51.4908 51.9635 52.2614 52.7544 52.9105 53.0522 53.1667 53.2675 53.3696 53.5938 53.6547 53.7628 53.8768 54.3483 54.3626 54.7374 54.9841 55.1042 55.4496 55.5416 55.9022 56.1511 56.4347 57.1294 67.9491 68.0495 68.2597 68.4011 68.6032 68.8291 68.8577 69.0184 69.4355 69.4730 69.6581 69.7218 69.7392 69.8851 70.4778 70.7418 71.3098 72.0655 72.3901 72.7022 73.4947 73.9648 74.2634 74.3730 74.4542 74.5311 74.6442 74.6854 74.8909 75.0220 75.1989 75.3929 75.4718 75.5192 75.6710 75.6905 75.8414 75.8936 76.1132 76.2895 76.6675 77.2238 687.0803 688.2139 688.8803 689.1878 689.6727 691.2376 691.7096 692.4849 692.7554 694.0451 694.2262 695.2226 695.3142 695.5142 695.6105 695.8351 696.4227 696.9119 697.2193 697.7081 698.8863 -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 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 O H H H H H O H O H H H O 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 O H H O H H O H H O H H O H H -0.916735 0.453835 0.463793 0.468820 0.463151 0.466896 -0.900657 0.472302 -0.902321 0.473583 0.480056 0.467984 -0.937546 0.475793 -0.898900 0.470668 -0.946477 0.466716 -0.913049 0.456558 0.466927 -0.917826 0.454684 0.467890 -0.951680 0.450745 0.452598 -0.945451 0.459943 0.469672 -0.947630 0.449579 0.452178 -0.917515 0.451353 0.456693 -0.951515 0.453505 0.464858 -0.931357 0.448870 0.458649 -0.893922 0.469921 0.468940 -0.916746 0.460124 0.448742 -0.915040 0.469453 0.460491 -0.938320 0.463913 0.468170 -0.898868 0.469657 0.468686 -0.933071 0.447530 0.458711 -0.933598 0.456807 0.458780 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 O H H H H H O H O H H H O 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 O H H O H H O H H O H H O H H 8.9167 0.5462 0.5362 0.5312 0.5368 0.5331 8.9007 0.5277 8.9023 0.5264 0.5199 0.5320 8.9375 0.5242 8.8989 0.5293 8.9465 0.5333 8.9130 0.5434 0.5331 8.9178 0.5453 0.5321 8.9517 0.5493 0.5474 8.9455 0.5401 0.5303 8.9476 0.5504 0.5478 8.9175 0.5486 0.5433 8.9515 0.5465 0.5351 8.9314 0.5511 0.5414 8.8939 0.5301 0.5311 8.9167 0.5399 0.5513 8.9150 0.5305 0.5395 8.9383 0.5361 0.5318 8.8989 0.5303 0.5313 8.9331 0.5525 0.5413 8.9336 0.5432 0.5412 8.0000 1.0000 1.0000 1.0000 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 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 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 -0.9167 0.4538 0.4638 0.4688 0.4632 0.4669 -0.9007 0.4723 -0.9023 0.4736 0.4801 0.4680 -0.9375 0.4758 -0.8989 0.4707 -0.9465 0.4667 -0.9130 0.4566 0.4669 -0.9178 0.4547 0.4679 -0.9517 0.4507 0.4526 -0.9455 0.4599 0.4697 -0.9476 0.4496 0.4522 -0.9175 0.4514 0.4567 -0.9515 0.4535 0.4649 -0.9314 0.4489 0.4586 -0.8939 0.4699 0.4689 -0.9167 0.4601 0.4487 -0.9150 0.4695 0.4605 -0.9383 0.4639 0.4682 -0.8989 0.4697 0.4687 -0.9331 0.4475 0.4587 -0.9336 0.4568 0.4588 1.6243 0.7855 0.8099 0.8051 0.8098 0.8081 1.6957 0.7622 1.6835 0.8024 0.7929 0.7655 1.6605 0.7944 1.6876 0.7641 1.6472 0.8122 1.6342 0.7802 0.8055 1.6263 0.7831 0.8048 1.5858 0.8170 0.8236 1.6388 0.8170 0.8026 1.5949 0.8249 0.8170 1.6220 0.7874 0.8195 1.6215 0.8242 0.8108 1.6169 0.8189 0.8101 1.6909 0.8014 0.7651 1.6309 0.8167 0.7966 1.6349 0.8028 0.7765 1.6536 0.8141 0.8048 1.6879 0.8057 0.7650 1.6108 0.8192 0.8135 1.6150 0.8059 0.8131 1.6243 0.7855 0.8099 0.8051 0.8098 0.8081 1.6957 0.7622 1.6835 0.8024 0.7929 0.7655 1.6605 0.7944 1.6876 0.7641 1.6472 0.8122 1.6342 0.7802 0.8055 1.6263 0.7831 0.8048 1.5858 0.8170 0.8236 1.6388 0.8170 0.8026 1.5949 0.8249 0.8170 1.6220 0.7874 0.8195 1.6215 0.8242 0.8108 1.6169 0.8189 0.8101 1.6909 0.8014 0.7651 1.6309 0.8167 0.7966 1.6349 0.8028 0.7765 1.6536 0.8141 0.8048 1.6879 0.8057 0.7650 1.6108 0.8192 0.8135 1.6150 0.8059 0.8131 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7649 0.6672 0.1497 0.1414 0.6235 0.1786 0.1436 0.6599 0.6349 0.1649 0.7594 0.6141 0.1381 0.6243 0.7640 0.1126 0.1741 0.1736 0.6377 0.1516 0.1461 0.1536 0.7613 0.1164 0.1484 0.6240 0.1586 0.1803 0.7703 0.6654 0.1650 0.7704 0.6642 0.1577 0.1393 0.6993 0.6757 0.1580 0.1472 0.6559 0.6372 0.1078 0.6748 0.6939 0.1714 0.1229 0.7709 0.6618 0.6481 0.6448 0.1592 0.7056 0.6960 0.1733 0.1123 0.6449 0.7641 0.1320 0.6506 0.7608 0.6553 0.7670 0.1737 0.6383 0.6514 0.6280 0.7634 0.1342 0.7103 0.6800 0.7186 0.6781 0 1 0 2 0 31 2 6 3 14 3 57 4 8 4 12 5 16 5 51 6 7 6 10 6 20 8 9 8 11 8 41 9 60 10 27 12 13 12 43 12 49 13 16 14 15 14 25 14 53 16 17 16 29 17 36 18 19 18 20 18 46 21 22 21 23 21 35 23 51 24 25 24 26 24 28 26 33 27 28 27 29 27 58 30 31 30 32 30 37 32 54 33 34 33 35 36 37 36 38 38 45 39 40 39 41 39 52 40 42 42 43 42 44 42 59 45 46 45 47 48 49 48 50 48 55 51 52 51 53 54 55 54 56 54 62 57 58 57 59 60 61 60 62 -0.031768485 -1601.915734770810 -0.48105 -0.21581 -0.69686 -3.69352 -0.52564 -4.21916 -1.50899 -0.34345 -1.85244 4.66031 11.84556 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 O H H H H H O H O H H H O 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 O H H O H H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 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 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 335.9874 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58;61/rA:63nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;;s61;s61;/rC:1.8668,-2.9367,1.0598;1.1235,-2.6842,.5031;1.6679,-2.5304,1.9299;-3.7766,.6848,1.3799;-.8241,-1.5159,-2.7062;-.857,.5615,-.3353;1.3262,-1.6234,3.3947;1.1462,-2.135,4.1899;-.6314,-.2835,-3.968;.2773,.0355,-3.7321;.4745,-1.1733,3.151;-.5623,-.6468,-4.8562;-.8901,-2.048,-1.8827;-.5779,-1.418,-1.1866;-3.7022,1.6704,1.3207;-4.6005,2.0074,1.247;-.2414,-.1704,-.0873;.6695,.1915,-.2293;3.3953,.1352,3.2629;3.8931,-.2014,2.5107;2.6711,-.5161,3.3821;-.1081,3.8421,-.3343;.7341,3.3797,-.3858;-.7775,3.1513,-.531;-1.7009,2.0206,3.2688;-2.4777,1.9908,2.6829;-1.1892,2.7919,2.9465;-.8779,-.4797,2.4994;-1.0823,.428,2.8213;-.5983,-.3577,1.5601;3.7618,-1.3329,-.1423;3.1303,-1.9101,.3366;3.6578,-1.6002,-1.075;-.3964,4.2835,2.3482;.4971,4.1866,2.6913;-.2994,4.1368,1.3804;2.1973,.8804,-.4135;2.8036,.1178,-.2649;2.1898,1.3916,.4272;-3.0247,.7935,-2.9456;-3.334,.0086,-2.4607;-2.2108,.4877,-3.3862;-3.4915,-1.4997,-1.2685;-2.5877,-1.816,-1.4935;-4.087,-2.1963,-1.5631;1.9985,2.0821,2.0137;2.5087,1.4132,2.5277;1.075,1.8643,2.177;1.1496,-3.8049,-2.2658;.3809,-3.2138,-2.0975;1.3789,-4.1579,-1.4003;-1.91,1.8601,-.7193;-2.3383,1.567,-1.5582;-2.6096,1.8439,-.0298;3.0539,-1.9887,-2.7746;2.3698,-2.687,-2.6208;3.6753,-2.3624,-3.4072;-3.5963,-.997,1.4695;-2.6884,-.9984,1.8152;-3.5169,-1.2295,.5227;1.843,.4433,-3.2753;1.8459,.7874,-2.3691;2.2862,-.4256,-3.1896; 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 1491 RIJ-ON(X) (HFX calculated with O(N)) on functions 1491 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 210 Dim 399 ENuc 2584.6320692593 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.974e-02 Time for diagonalization 0.040 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.081 sec Total time needed 0.122 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" 335.9874 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58;61/rA:63nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;;s61;s61;/rC:1.8668,-2.9367,1.0598;1.1235,-2.6842,.5031;1.6679,-2.5304,1.9299;-3.7766,.6848,1.3799;-.8241,-1.5159,-2.7062;-.857,.5615,-.3353;1.3262,-1.6234,3.3947;1.1462,-2.135,4.1899;-.6314,-.2835,-3.968;.2773,.0355,-3.7321;.4745,-1.1733,3.151;-.5623,-.6468,-4.8562;-.8901,-2.048,-1.8827;-.5779,-1.418,-1.1866;-3.7022,1.6704,1.3207;-4.6005,2.0074,1.247;-.2414,-.1704,-.0873;.6695,.1915,-.2293;3.3953,.1352,3.2629;3.8931,-.2014,2.5107;2.6711,-.5161,3.3821;-.1081,3.8421,-.3343;.7341,3.3797,-.3858;-.7775,3.1513,-.531;-1.7009,2.0206,3.2688;-2.4777,1.9908,2.6829;-1.1892,2.7919,2.9465;-.8779,-.4797,2.4994;-1.0823,.428,2.8213;-.5983,-.3577,1.5601;3.7618,-1.3329,-.1423;3.1303,-1.9101,.3366;3.6578,-1.6002,-1.075;-.3964,4.2835,2.3482;.4971,4.1866,2.6913;-.2994,4.1368,1.3804;2.1973,.8804,-.4135;2.8036,.1178,-.2649;2.1898,1.3916,.4272;-3.0247,.7935,-2.9456;-3.334,.0086,-2.4607;-2.2108,.4877,-3.3862;-3.4915,-1.4997,-1.2685;-2.5877,-1.816,-1.4935;-4.087,-2.1963,-1.5631;1.9985,2.0821,2.0137;2.5087,1.4132,2.5277;1.075,1.8643,2.177;1.1496,-3.8049,-2.2658;.3809,-3.2138,-2.0975;1.3789,-4.1579,-1.4003;-1.91,1.8601,-.7193;-2.3383,1.567,-1.5582;-2.6096,1.8439,-.0298;3.0539,-1.9887,-2.7746;2.3698,-2.687,-2.6208;3.6753,-2.3624,-3.4072;-3.5963,-.997,1.4695;-2.6884,-.9984,1.8152;-3.5169,-1.2295,.5227;1.843,.4433,-3.2753;1.8459,.7874,-2.3691;2.2862,-.4256,-3.1896; 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 4490 GEPOL Volume 2397.7900 GEPOL Surface-area 1848.5392 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.4s) Overall time for CPCM initialization 1.5s -1602.09072022 2584.63206926 -4186.72278948 -7363.54318405 3176.82039457 -0.14358901 -3194.00043736 1591.90971714 2.00639547 104.999968066732 104.999968066732 209.999936133463 -105.226377946178 -9.402057508569 -114.628435454747 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3819 -530.3663 -530.3088 -530.2961 -530.2832 -530.1411 -530.1395 -530.1141 -530.0864 -530.0743 -530.0689 -530.0672 -530.0375 -530.0022 -529.9891 -529.9882 -529.9841 -529.9707 -529.8792 -529.7680 -529.7429 -30.6762 -30.5456 -30.4931 -30.3665 -30.3236 -30.2638 -30.2370 -30.1877 -30.1316 -30.0986 -30.0376 -29.8921 -29.8087 -29.7720 -29.7171 -29.6791 -29.6390 -29.5452 -29.4771 -29.3865 -29.2272 -16.3532 -16.2717 -16.2430 -16.1266 -16.1184 -16.0491 -15.9984 -15.9854 -15.9660 -15.9372 -15.8983 -15.8653 -15.8552 -15.8090 -15.7965 -15.7392 -15.7283 -15.7128 -15.7041 -15.5746 -15.4936 -13.5233 -13.5110 -13.3009 -13.2376 -13.0729 -12.7711 -12.7528 -12.7125 -12.6680 -12.5440 -12.3450 -12.2275 -12.1059 -12.0560 -12.0125 -11.8772 -11.8159 -11.7574 -11.5495 -11.4504 -11.2623 -10.2439 -10.2415 -10.1862 -10.1695 -10.1390 -10.0928 -10.0816 -10.0434 -10.0079 -9.9813 -9.9562 -9.9481 -9.9309 -9.9194 -9.8996 -9.8653 -9.8461 -9.8011 -9.7408 -9.7046 -9.7002 2.0268 3.0266 3.2508 3.6879 4.1266 4.2994 4.4454 4.5932 4.8435 5.0010 5.6067 5.7343 5.9076 6.1675 6.2446 6.6126 6.8693 7.0567 7.5102 7.5609 7.9818 8.0713 8.3780 8.4767 8.6006 8.8565 9.0204 9.0509 9.1088 9.2980 9.4878 9.5741 9.6125 9.7672 9.8955 9.9532 10.0418 10.1155 10.1799 10.2613 10.2749 10.4940 21.5862 21.6679 21.9180 22.2256 22.4470 22.5663 22.7330 22.8890 23.1668 23.2764 23.4258 23.5489 23.6843 23.7880 23.9008 24.1827 24.3375 24.5706 24.6355 24.8002 25.0180 25.1487 25.2361 25.3281 25.4246 25.5804 25.7848 25.8265 25.9456 26.1968 26.2360 26.3116 26.5329 26.5674 26.7706 26.9883 27.0011 27.2911 27.4080 27.6977 27.7399 27.8417 28.0892 28.2244 28.3540 28.3762 28.5051 28.7055 28.8358 29.0185 29.2767 29.4112 29.7121 29.7633 29.9477 30.0756 30.3284 30.3635 30.6599 30.8784 30.9475 31.2103 31.2569 31.5211 31.6465 31.7536 31.9523 32.1322 32.3508 32.4036 32.4935 32.6462 32.7292 32.9107 33.1070 33.3426 33.4164 33.5798 33.6463 33.7225 33.8302 34.1746 34.2969 34.3938 34.9183 35.1871 35.3274 35.6221 35.7626 36.1369 36.4242 36.6632 36.9622 37.4104 37.9387 38.2648 38.6520 39.2064 39.6024 39.6837 39.9978 40.2933 40.4803 40.8556 41.3337 46.4620 47.1256 47.3479 47.6441 47.8702 48.0177 48.0879 48.1234 48.1663 48.1789 48.2219 48.2618 48.2761 48.3209 48.3377 48.3716 48.3833 48.4035 48.4455 48.4563 48.4791 48.5210 48.5414 48.5629 48.6025 48.6379 48.6641 48.6689 48.6994 48.7049 48.7206 48.7683 48.7874 48.8088 48.8232 48.8293 48.8801 48.8896 48.8971 48.9255 48.9601 49.0138 49.0485 49.0700 49.1268 49.1580 49.2229 49.2355 49.3072 49.3402 49.3947 49.5668 49.7176 49.8368 50.1316 50.3563 50.6772 50.8622 51.0424 51.3236 51.4906 51.9631 52.2598 52.7538 52.9111 53.0506 53.1664 53.2670 53.3696 53.5928 53.6542 53.7617 53.8769 54.3479 54.3622 54.7342 54.9838 55.1062 55.4472 55.5408 55.8995 56.1491 56.4322 57.1324 67.9509 68.0509 68.2604 68.3999 68.6023 68.8279 68.8581 69.0165 69.4343 69.4709 69.6553 69.7214 69.7409 69.8870 70.4872 70.7439 71.3130 72.0690 72.3909 72.7023 73.5034 73.9634 74.2486 74.3745 74.4541 74.5391 74.6458 74.6903 74.8895 75.0245 75.2105 75.4006 75.4732 75.5316 75.6729 75.6926 75.8429 75.8987 76.1157 76.2894 76.6722 77.2223 687.0800 688.2150 688.8814 689.1867 689.6733 691.2365 691.7092 692.4842 692.7560 694.0470 694.2264 695.2243 695.3183 695.5160 695.6109 695.8361 696.4228 696.9133 697.2225 697.7119 698.8872 -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 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 O H H H H H O H O H H H O 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 O H H O H H O H H O H H O H H -0.916744 0.453857 0.463784 0.468904 0.463201 0.466921 -0.900712 0.472286 -0.902353 0.473621 0.480120 0.467994 -0.937639 0.475829 -0.898928 0.470656 -0.946549 0.466814 -0.913089 0.456543 0.466944 -0.917849 0.454669 0.467916 -0.951767 0.450758 0.452594 -0.945566 0.460057 0.469676 -0.947702 0.449619 0.452240 -0.917574 0.451385 0.456713 -0.951590 0.453532 0.464823 -0.931402 0.448904 0.458662 -0.893990 0.469990 0.468915 -0.916722 0.460081 0.448768 -0.915068 0.469492 0.460487 -0.938355 0.463963 0.468185 -0.898902 0.469681 0.468703 -0.933101 0.447508 0.458753 -0.933608 0.456831 0.458831 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 O H H H H H O H O H H H O 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 O H H O H H O H H O H H O H H 8.9167 0.5461 0.5362 0.5311 0.5368 0.5331 8.9007 0.5277 8.9024 0.5264 0.5199 0.5320 8.9376 0.5242 8.8989 0.5293 8.9465 0.5332 8.9131 0.5435 0.5331 8.9178 0.5453 0.5321 8.9518 0.5492 0.5474 8.9456 0.5399 0.5303 8.9477 0.5504 0.5478 8.9176 0.5486 0.5433 8.9516 0.5465 0.5352 8.9314 0.5511 0.5413 8.8940 0.5300 0.5311 8.9167 0.5399 0.5512 8.9151 0.5305 0.5395 8.9384 0.5360 0.5318 8.8989 0.5303 0.5313 8.9331 0.5525 0.5412 8.9336 0.5432 0.5412 8.0000 1.0000 1.0000 1.0000 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 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 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 -0.9167 0.4539 0.4638 0.4689 0.4632 0.4669 -0.9007 0.4723 -0.9024 0.4736 0.4801 0.4680 -0.9376 0.4758 -0.8989 0.4707 -0.9465 0.4668 -0.9131 0.4565 0.4669 -0.9178 0.4547 0.4679 -0.9518 0.4508 0.4526 -0.9456 0.4601 0.4697 -0.9477 0.4496 0.4522 -0.9176 0.4514 0.4567 -0.9516 0.4535 0.4648 -0.9314 0.4489 0.4587 -0.8940 0.4700 0.4689 -0.9167 0.4601 0.4488 -0.9151 0.4695 0.4605 -0.9384 0.4640 0.4682 -0.8989 0.4697 0.4687 -0.9331 0.4475 0.4588 -0.9336 0.4568 0.4588 1.6242 0.7855 0.8099 0.8050 0.8098 0.8080 1.6956 0.7622 1.6835 0.8023 0.7929 0.7655 1.6604 0.7943 1.6876 0.7642 1.6472 0.8121 1.6341 0.7802 0.8055 1.6263 0.7831 0.8047 1.5857 0.8170 0.8236 1.6387 0.8169 0.8026 1.5949 0.8249 0.8169 1.6220 0.7873 0.8195 1.6213 0.8242 0.8108 1.6168 0.8189 0.8101 1.6908 0.8014 0.7651 1.6309 0.8167 0.7966 1.6349 0.8028 0.7765 1.6536 0.8140 0.8048 1.6878 0.8057 0.7650 1.6108 0.8192 0.8135 1.6150 0.8059 0.8130 1.6242 0.7855 0.8099 0.8050 0.8098 0.8080 1.6956 0.7622 1.6835 0.8023 0.7929 0.7655 1.6604 0.7943 1.6876 0.7642 1.6472 0.8121 1.6341 0.7802 0.8055 1.6263 0.7831 0.8047 1.5857 0.8170 0.8236 1.6387 0.8169 0.8026 1.5949 0.8249 0.8169 1.6220 0.7873 0.8195 1.6213 0.8242 0.8108 1.6168 0.8189 0.8101 1.6908 0.8014 0.7651 1.6309 0.8167 0.7966 1.6349 0.8028 0.7765 1.6536 0.8140 0.8048 1.6878 0.8057 0.7650 1.6107 0.8192 0.8135 1.6150 0.8059 0.8130 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7649 0.6671 0.1498 0.1415 0.6234 0.1786 0.1436 0.6598 0.6349 0.1648 0.7594 0.6140 0.1381 0.6242 0.7640 0.1126 0.1741 0.1736 0.6376 0.1517 0.1461 0.1537 0.7614 0.1165 0.1484 0.6238 0.1586 0.1804 0.7704 0.6654 0.1650 0.7704 0.6641 0.1578 0.1394 0.6992 0.6756 0.1581 0.1473 0.6557 0.6372 0.1078 0.6747 0.6938 0.1715 0.1229 0.7709 0.6617 0.6479 0.6449 0.1592 0.7055 0.6960 0.1733 0.1123 0.6447 0.7641 0.1320 0.6506 0.7608 0.6552 0.7670 0.1737 0.6382 0.6514 0.6279 0.7634 0.1343 0.7103 0.6799 0.7186 0.6780 0 1 0 2 0 31 2 6 3 14 3 57 4 8 4 12 5 16 5 51 6 7 6 10 6 20 8 9 8 11 8 41 9 60 10 27 12 13 12 43 12 49 13 16 14 15 14 25 14 53 16 17 16 29 17 36 18 19 18 20 18 46 21 22 21 23 21 35 23 51 24 25 24 26 24 28 26 33 27 28 27 29 27 58 30 31 30 32 30 37 32 54 33 34 33 35 36 37 36 38 38 45 39 40 39 41 39 52 40 42 42 43 42 44 42 59 45 46 45 47 48 49 48 50 48 55 51 52 51 53 54 55 54 56 54 62 57 58 57 59 60 61 60 62 -0.031772158 -1601.915835291607 -0.48370 -0.21595 -0.69966 -3.69674 -0.52592 -4.22266 -1.51221 -0.34486 -1.85707 4.66573 11.85935 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 O H H H H H O H O H H H O 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 O H H O H H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 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 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 335.9874 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58;61/rA:63nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;;s61;s61;/rC:1.8657,-2.9362,1.06;1.1225,-2.6827,.5036;1.6683,-2.5294,1.9301;-3.7762,.6848,1.3809;-.8233,-1.5152,-2.7061;-.8568,.562,-.3356;1.3265,-1.623,3.3948;1.1455,-2.1348,4.1898;-.6319,-.2832,-3.968;.2769,.0358,-3.7319;.4758,-1.1712,3.151;-.5624,-.6476,-4.8558;-.8897,-2.0474,-1.8826;-.5775,-1.4176,-1.1863;-3.7025,1.6705,1.32;-4.6009,2.0069,1.2462;-.2413,-.1701,-.0876;.6696,.1921,-.2291;3.3973,.1333,3.2631;3.8935,-.2052,2.5107;2.6708,-.5154,3.3831;-.1083,3.8413,-.3354;.7333,3.3785,-.3882;-.7789,3.1514,-.5314;-1.7019,2.02,3.2684;-2.479,1.9911,2.6829;-1.1898,2.7914,2.9477;-.8769,-.4787,2.4991;-1.0823,.4291,2.8202;-.5977,-.3576,1.5596;3.7606,-1.3324,-.143;3.13,-1.9095,.3372;3.6573,-1.602,-1.0752;-.3972,4.2805,2.3466;.4967,4.1865,2.6906;-.2994,4.1363,1.3786;2.1976,.8812,-.4123;2.8031,.1176,-.2645;2.1911,1.3912,.4292;-3.0253,.7927,-2.9459;-3.3342,.008,-2.4605;-2.2109,.488,-3.3862;-3.4912,-1.5,-1.2689;-2.5867,-1.815,-1.4934;-4.0857,-2.198,-1.5616;1.9989,2.0811,2.0151;2.5112,1.4124,2.5274;1.076,1.8616,2.1804;1.149,-3.8049,-2.2658;.3806,-3.2133,-2.0979;1.3793,-4.1568,-1.4;-1.9102,1.8601,-.72;-2.3384,1.5668,-1.5588;-2.6094,1.8444,-.0303;3.0529,-1.9883,-2.775;2.3692,-2.687,-2.6208;3.6747,-2.3615,-3.4074;-3.5958,-.9969,1.4689;-2.6884,-.9984,1.816;-3.5157,-1.2278,.5218;1.8421,.4439,-3.2749;1.8453,.7881,-2.3688;2.2865,-.4245,-3.1895; 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 1491 RIJ-ON(X) (HFX calculated with O(N)) on functions 1491 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 210 Dim 399 ENuc 2584.8268372077 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.974e-02 Time for diagonalization 0.039 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.161 sec Total time needed 0.201 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" 335.9874 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58;61/rA:63nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;;s61;s61;/rC:1.8657,-2.9362,1.06;1.1225,-2.6827,.5036;1.6683,-2.5294,1.9301;-3.7762,.6848,1.3809;-.8233,-1.5152,-2.7061;-.8568,.562,-.3356;1.3265,-1.623,3.3948;1.1455,-2.1348,4.1898;-.6319,-.2832,-3.968;.2769,.0358,-3.7319;.4758,-1.1712,3.151;-.5624,-.6476,-4.8558;-.8897,-2.0474,-1.8826;-.5775,-1.4176,-1.1863;-3.7025,1.6705,1.32;-4.6009,2.0069,1.2462;-.2413,-.1701,-.0876;.6696,.1921,-.2291;3.3973,.1333,3.2631;3.8935,-.2052,2.5107;2.6708,-.5154,3.3831;-.1083,3.8413,-.3354;.7333,3.3785,-.3882;-.7789,3.1514,-.5314;-1.7019,2.02,3.2684;-2.479,1.9911,2.6829;-1.1898,2.7914,2.9477;-.8769,-.4787,2.4991;-1.0823,.4291,2.8202;-.5977,-.3576,1.5596;3.7606,-1.3324,-.143;3.13,-1.9095,.3372;3.6573,-1.602,-1.0752;-.3972,4.2805,2.3466;.4967,4.1865,2.6906;-.2994,4.1363,1.3786;2.1976,.8812,-.4123;2.8031,.1176,-.2645;2.1911,1.3912,.4292;-3.0253,.7927,-2.9459;-3.3342,.008,-2.4605;-2.2109,.488,-3.3862;-3.4912,-1.5,-1.2689;-2.5867,-1.815,-1.4934;-4.0857,-2.198,-1.5616;1.9989,2.0811,2.0151;2.5112,1.4124,2.5274;1.076,1.8616,2.1804;1.149,-3.8049,-2.2658;.3806,-3.2133,-2.0979;1.3793,-4.1568,-1.4;-1.9102,1.8601,-.72;-2.3384,1.5668,-1.5588;-2.6094,1.8444,-.0303;3.0529,-1.9883,-2.775;2.3692,-2.687,-2.6208;3.6747,-2.3615,-3.4074;-3.5958,-.9969,1.4689;-2.6884,-.9984,1.816;-3.5157,-1.2278,.5218;1.8421,.4439,-3.2749;1.8453,.7881,-2.3688;2.2865,-.4245,-3.1895; 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 4488 GEPOL Volume 2397.6470 GEPOL Surface-area 1848.3424 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.3s) Overall time for CPCM initialization 1.5s -1602.09071248 2584.82683721 -4186.91754969 -7363.93830299 3177.02075330 -0.14344001 -3194.00021319 1591.90950071 2.00639560 104.999970623483 104.999970623483 209.999941246966 -105.226521852165 -9.402125704307 -114.628647556472 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3813 -530.3661 -530.3121 -530.2969 -530.2829 -530.1415 -530.1382 -530.1126 -530.0886 -530.0727 -530.0680 -530.0668 -530.0346 -530.0041 -529.9879 -529.9858 -529.9800 -529.9667 -529.8790 -529.7679 -529.7398 -30.6764 -30.5453 -30.4932 -30.3666 -30.3234 -30.2638 -30.2368 -30.1870 -30.1309 -30.0974 -30.0367 -29.8913 -29.8081 -29.7716 -29.7170 -29.6783 -29.6376 -29.5444 -29.4771 -29.3852 -29.2261 -16.3542 -16.2728 -16.2450 -16.1275 -16.1194 -16.0498 -15.9986 -15.9855 -15.9658 -15.9366 -15.8996 -15.8672 -15.8556 -15.8099 -15.7974 -15.7392 -15.7287 -15.7137 -15.7049 -15.5759 -15.4958 -13.5240 -13.5109 -13.3009 -13.2368 -13.0730 -12.7702 -12.7518 -12.7120 -12.6675 -12.5433 -12.3450 -12.2251 -12.1062 -12.0544 -12.0127 -11.8753 -11.8148 -11.7553 -11.5478 -11.4489 -11.2606 -10.2438 -10.2411 -10.1866 -10.1694 -10.1394 -10.0929 -10.0815 -10.0427 -10.0071 -9.9813 -9.9557 -9.9480 -9.9308 -9.9185 -9.8986 -9.8648 -9.8448 -9.8000 -9.7402 -9.7045 -9.6988 2.0271 3.0279 3.2509 3.6884 4.1271 4.2999 4.4461 4.5926 4.8426 5.0009 5.6072 5.7324 5.9062 6.1674 6.2455 6.6139 6.8711 7.0575 7.5107 7.5628 7.9840 8.0727 8.3805 8.4774 8.6007 8.8566 9.0201 9.0511 9.1111 9.2988 9.4906 9.5743 9.6154 9.7672 9.8975 9.9543 10.0438 10.1182 10.1812 10.2628 10.2787 10.4955 21.5854 21.6671 21.9163 22.2264 22.4474 22.5652 22.7329 22.8905 23.1685 23.2765 23.4282 23.5484 23.6844 23.7875 23.9004 24.1830 24.3386 24.5711 24.6357 24.7995 25.0182 25.1469 25.2337 25.3267 25.4221 25.5789 25.7843 25.8241 25.9423 26.1945 26.2361 26.3122 26.5319 26.5645 26.7692 26.9854 27.0004 27.2898 27.4062 27.6965 27.7398 27.8404 28.0867 28.2233 28.3533 28.3746 28.5035 28.7048 28.8360 29.0197 29.2775 29.4114 29.7136 29.7718 29.9499 30.0758 30.3318 30.3651 30.6602 30.8764 30.9474 31.2090 31.2566 31.5245 31.6481 31.7583 31.9524 32.1322 32.3529 32.4051 32.4982 32.6494 32.7338 32.9124 33.1103 33.3433 33.4155 33.5812 33.6484 33.7232 33.8332 34.1749 34.2981 34.3954 34.9183 35.1898 35.3276 35.6253 35.7658 36.1359 36.4292 36.6690 36.9678 37.4119 37.9416 38.2687 38.6544 39.2067 39.6095 39.6838 39.9985 40.2945 40.4811 40.8542 41.3368 46.4650 47.1294 47.3490 47.6449 47.8726 48.0187 48.0898 48.1236 48.1674 48.1789 48.2234 48.2630 48.2769 48.3214 48.3380 48.3726 48.3836 48.4045 48.4461 48.4565 48.4793 48.5206 48.5423 48.5638 48.6025 48.6383 48.6642 48.6701 48.7005 48.7047 48.7213 48.7685 48.7878 48.8091 48.8232 48.8293 48.8804 48.8895 48.8967 48.9262 48.9599 49.0133 49.0478 49.0703 49.1276 49.1583 49.2244 49.2369 49.3077 49.3397 49.3942 49.5660 49.7176 49.8357 50.1312 50.3572 50.6758 50.8639 51.0439 51.3261 51.4921 51.9639 52.2598 52.7530 52.9116 53.0504 53.1662 53.2695 53.3685 53.5928 53.6525 53.7595 53.8762 54.3440 54.3594 54.7343 54.9802 55.1036 55.4454 55.5386 55.8977 56.1477 56.4325 57.1290 67.9515 68.0502 68.2621 68.3978 68.6008 68.8206 68.8529 69.0151 69.4372 69.4745 69.6555 69.7201 69.7395 69.8871 70.4881 70.7337 71.3168 72.0732 72.4018 72.7152 73.5104 73.9699 74.2608 74.3826 74.4592 74.5444 74.6579 74.6962 74.8969 75.0255 75.2225 75.4065 75.4742 75.5329 75.6767 75.6898 75.8471 75.9030 76.1224 76.3004 76.6748 77.2207 687.0795 688.2162 688.8818 689.1894 689.6755 691.2396 691.7133 692.4837 692.7601 694.0501 694.2298 695.2273 695.3208 695.5164 695.6131 695.8352 696.4250 696.9171 697.2264 697.7200 698.8925 -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 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 O H H H H H O H O H H H O 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 O H H O H H O H H O H H O H H -0.916794 0.453858 0.463782 0.468918 0.463227 0.466946 -0.900717 0.472296 -0.902363 0.473650 0.480131 0.468003 -0.937716 0.475893 -0.898959 0.470666 -0.946548 0.466831 -0.913142 0.456532 0.466922 -0.917865 0.454642 0.467943 -0.951805 0.450787 0.452617 -0.945716 0.460115 0.469655 -0.947638 0.449652 0.452274 -0.917585 0.451424 0.456734 -0.951734 0.453551 0.464784 -0.931472 0.448923 0.458663 -0.894040 0.470025 0.468923 -0.916677 0.460059 0.448798 -0.915103 0.469513 0.460478 -0.938343 0.463985 0.468202 -0.898927 0.469688 0.468709 -0.933087 0.447480 0.458801 -0.933555 0.456842 0.458868 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 O H H H H H O H O H H H O 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 O H H O H H O H H O H H O H H 8.9168 0.5461 0.5362 0.5311 0.5368 0.5331 8.9007 0.5277 8.9024 0.5264 0.5199 0.5320 8.9377 0.5241 8.8990 0.5293 8.9465 0.5332 8.9131 0.5435 0.5331 8.9179 0.5454 0.5321 8.9518 0.5492 0.5474 8.9457 0.5399 0.5303 8.9476 0.5503 0.5477 8.9176 0.5486 0.5433 8.9517 0.5464 0.5352 8.9315 0.5511 0.5413 8.8940 0.5300 0.5311 8.9167 0.5399 0.5512 8.9151 0.5305 0.5395 8.9383 0.5360 0.5318 8.8989 0.5303 0.5313 8.9331 0.5525 0.5412 8.9336 0.5432 0.5411 8.0000 1.0000 1.0000 1.0000 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 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 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 -0.9168 0.4539 0.4638 0.4689 0.4632 0.4669 -0.9007 0.4723 -0.9024 0.4736 0.4801 0.4680 -0.9377 0.4759 -0.8990 0.4707 -0.9465 0.4668 -0.9131 0.4565 0.4669 -0.9179 0.4546 0.4679 -0.9518 0.4508 0.4526 -0.9457 0.4601 0.4697 -0.9476 0.4497 0.4523 -0.9176 0.4514 0.4567 -0.9517 0.4536 0.4648 -0.9315 0.4489 0.4587 -0.8940 0.4700 0.4689 -0.9167 0.4601 0.4488 -0.9151 0.4695 0.4605 -0.9383 0.4640 0.4682 -0.8989 0.4697 0.4687 -0.9331 0.4475 0.4588 -0.9336 0.4568 0.4589 1.6242 0.7855 0.8099 0.8050 0.8097 0.8080 1.6957 0.7622 1.6836 0.8023 0.7929 0.7655 1.6604 0.7943 1.6876 0.7641 1.6473 0.8121 1.6340 0.7802 0.8055 1.6263 0.7831 0.8047 1.5857 0.8170 0.8236 1.6385 0.8169 0.8026 1.5950 0.8249 0.8169 1.6220 0.7873 0.8195 1.6211 0.8242 0.8109 1.6167 0.8189 0.8101 1.6908 0.8014 0.7651 1.6310 0.8168 0.7965 1.6348 0.8028 0.7765 1.6536 0.8140 0.8048 1.6878 0.8057 0.7650 1.6107 0.8192 0.8134 1.6151 0.8058 0.8130 1.6242 0.7855 0.8099 0.8050 0.8097 0.8080 1.6957 0.7622 1.6836 0.8023 0.7929 0.7655 1.6604 0.7943 1.6876 0.7641 1.6473 0.8121 1.6340 0.7802 0.8055 1.6263 0.7831 0.8047 1.5857 0.8170 0.8236 1.6385 0.8169 0.8026 1.5950 0.8249 0.8169 1.6220 0.7873 0.8195 1.6211 0.8242 0.8109 1.6167 0.8189 0.8101 1.6908 0.8014 0.7651 1.6310 0.8168 0.7965 1.6348 0.8028 0.7765 1.6536 0.8140 0.8048 1.6878 0.8057 0.7650 1.6107 0.8192 0.8134 1.6151 0.8058 0.8130 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7648 0.6671 0.1498 0.1416 0.6233 0.1786 0.1437 0.6596 0.6349 0.1648 0.7594 0.6139 0.1382 0.6241 0.7640 0.1126 0.1742 0.1737 0.6374 0.1518 0.1462 0.1538 0.7613 0.1165 0.1484 0.6237 0.1587 0.1804 0.7704 0.6654 0.1649 0.7704 0.6640 0.1579 0.1395 0.6991 0.6755 0.1584 0.1475 0.6554 0.6371 0.1078 0.6747 0.6938 0.1717 0.1230 0.7709 0.6616 0.6477 0.6449 0.1593 0.7054 0.6959 0.1733 0.1124 0.6446 0.7641 0.1321 0.6507 0.7608 0.6551 0.7670 0.1738 0.6381 0.6514 0.6279 0.7634 0.1343 0.7104 0.6798 0.7187 0.6780 0 1 0 2 0 31 2 6 3 14 3 57 4 8 4 12 5 16 5 51 6 7 6 10 6 20 8 9 8 11 8 41 9 60 10 27 12 13 12 43 12 49 13 16 14 15 14 25 14 53 16 17 16 29 17 36 18 19 18 20 18 46 21 22 21 23 21 35 23 51 24 25 24 26 24 28 26 33 27 28 27 29 27 58 30 31 30 32 30 37 32 54 33 34 33 35 36 37 36 38 38 45 39 40 39 41 39 52 40 42 42 43 42 44 42 59 45 46 45 47 48 49 48 50 48 55 51 52 51 53 54 55 54 56 54 62 57 58 57 59 60 61 60 62 -0.031777173 -1601.915799086123 -0.47702 -0.21583 -0.69285 -3.69017 -0.52510 -4.21527 -1.50263 -0.34554 -1.84817 4.65449 11.83077 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 O H H H H H O H O H H H O 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 O H H O H H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 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 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 335.9874 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58;61/rA:63nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;;s61;s61;/rC:1.8651,-2.9355,1.0602;1.122,-2.6826,.5035;1.6673,-2.528,1.93;-3.7755,.6852,1.38;-.8236,-1.5148,-2.7062;-.8561,.5623,-.336;1.3264,-1.6225,3.3954;1.145,-2.1342,4.1902;-.6318,-.2831,-3.9679;.2768,.0362,-3.7319;.4758,-1.1705,3.1511;-.5623,-.6478,-4.8556;-.8895,-2.0468,-1.8825;-.5771,-1.4167,-1.1864;-3.7025,1.6709,1.3198;-4.6011,2.0068,1.246;-.2404,-.1694,-.0879;.6705,.1928,-.2293;3.3988,.1313,3.2639;3.896,-.2061,2.5116;2.6729,-.5183,3.3828;-.1089,3.8408,-.3363;.7331,3.3784,-.3897;-.7791,3.1506,-.5323;-1.7025,2.0202,3.2683;-2.4803,1.9899,2.6838;-1.1914,2.7915,2.9453;-.8756,-.4771,2.4993;-1.0822,.4305,2.8204;-.5967,-.3558,1.5598;3.7601,-1.3324,-.1429;3.1292,-1.9095,.337;3.6565,-1.601,-1.0753;-.3975,4.2804,2.3458;.4963,4.1842,2.6884;-.3013,4.1348,1.3777;2.1978,.8815,-.4117;2.8027,.1173,-.2644;2.1913,1.3908,.4301;-3.0254,.7922,-2.9456;-3.3342,.0075,-2.4601;-2.2112,.4872,-3.3863;-3.4906,-1.5003,-1.2683;-2.5859,-1.8148,-1.4933;-4.0848,-2.1983,-1.5617;2.0002,2.0793,2.017;2.5111,1.4095,2.5291;1.077,1.8613,2.1819;1.1487,-3.8044,-2.2657;.3802,-3.2128,-2.0977;1.3793,-4.1558,-1.3999;-1.9105,1.8596,-.7202;-2.339,1.5662,-1.5589;-2.6097,1.8445,-.0305;3.0524,-1.9877,-2.7746;2.3682,-2.6861,-2.6214;3.674,-2.3607,-3.4074;-3.5945,-.9961,1.469;-2.6867,-.9976,1.8148;-3.5157,-1.2285,.522;1.8417,.4443,-3.2745;1.8449,.7883,-2.3684;2.2854,-.4244,-3.1892; 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 1491 RIJ-ON(X) (HFX calculated with O(N)) on functions 1491 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 210 Dim 399 ENuc 2584.9775774164 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.970e-02 Time for diagonalization 0.040 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.060 sec Total time needed 0.100 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" 335.9874 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58;61/rA:63nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;;s61;s61;/rC:1.8651,-2.9355,1.0602;1.122,-2.6826,.5035;1.6673,-2.528,1.93;-3.7755,.6852,1.38;-.8236,-1.5148,-2.7062;-.8561,.5623,-.336;1.3264,-1.6225,3.3954;1.145,-2.1342,4.1902;-.6318,-.2831,-3.9679;.2768,.0362,-3.7319;.4758,-1.1705,3.1511;-.5623,-.6478,-4.8556;-.8895,-2.0468,-1.8825;-.5771,-1.4167,-1.1864;-3.7025,1.6709,1.3198;-4.6011,2.0068,1.246;-.2404,-.1694,-.0879;.6705,.1928,-.2293;3.3988,.1313,3.2639;3.896,-.2061,2.5116;2.6729,-.5183,3.3828;-.1089,3.8408,-.3363;.7331,3.3784,-.3897;-.7791,3.1506,-.5323;-1.7025,2.0202,3.2683;-2.4803,1.9899,2.6838;-1.1914,2.7915,2.9453;-.8756,-.4771,2.4993;-1.0822,.4305,2.8204;-.5967,-.3558,1.5598;3.7601,-1.3324,-.1429;3.1292,-1.9095,.337;3.6565,-1.601,-1.0753;-.3975,4.2804,2.3458;.4963,4.1842,2.6884;-.3013,4.1348,1.3777;2.1978,.8815,-.4117;2.8027,.1173,-.2644;2.1913,1.3908,.4301;-3.0254,.7922,-2.9456;-3.3342,.0075,-2.4601;-2.2112,.4872,-3.3863;-3.4906,-1.5003,-1.2683;-2.5859,-1.8148,-1.4933;-4.0848,-2.1983,-1.5617;2.0002,2.0793,2.017;2.5111,1.4095,2.5291;1.077,1.8613,2.1819;1.1487,-3.8044,-2.2657;.3802,-3.2128,-2.0977;1.3793,-4.1558,-1.3999;-1.9105,1.8596,-.7202;-2.339,1.5662,-1.5589;-2.6097,1.8445,-.0305;3.0524,-1.9877,-2.7746;2.3682,-2.6861,-2.6214;3.674,-2.3607,-3.4074;-3.5945,-.9961,1.469;-2.6867,-.9976,1.8148;-3.5157,-1.2285,.522;1.8417,.4443,-3.2745;1.8449,.7883,-2.3684;2.2854,-.4244,-3.1892; 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 4485 GEPOL Volume 2397.5205 GEPOL Surface-area 1848.0749 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.4s) Overall time for CPCM initialization 1.5s -1602.09073401 2584.97757742 -4187.06831142 -7364.23062423 3177.16231281 -0.14356230 -3193.99976666 1591.90903265 2.00639591 104.999971697830 104.999971697830 209.999943395661 -105.226567627493 -9.402192724813 -114.628760352306 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3796 -530.3638 -530.3097 -530.2974 -530.2836 -530.1423 -530.1408 -530.1131 -530.0881 -530.0745 -530.0666 -530.0655 -530.0312 -530.0028 -529.9893 -529.9869 -529.9861 -529.9684 -529.8801 -529.7646 -529.7359 -30.6765 -30.5454 -30.4933 -30.3664 -30.3235 -30.2641 -30.2368 -30.1869 -30.1314 -30.0984 -30.0373 -29.8911 -29.8081 -29.7711 -29.7170 -29.6790 -29.6380 -29.5441 -29.4760 -29.3843 -29.2253 -16.3546 -16.2731 -16.2444 -16.1279 -16.1193 -16.0491 -15.9989 -15.9857 -15.9659 -15.9369 -15.8998 -15.8667 -15.8560 -15.8097 -15.7967 -15.7403 -15.7293 -15.7127 -15.7044 -15.5749 -15.4940 -13.5245 -13.5113 -13.3012 -13.2371 -13.0732 -12.7706 -12.7526 -12.7120 -12.6675 -12.5433 -12.3446 -12.2264 -12.1061 -12.0549 -12.0127 -11.8759 -11.8142 -11.7553 -11.5475 -11.4491 -11.2605 -10.2434 -10.2410 -10.1863 -10.1699 -10.1385 -10.0927 -10.0813 -10.0427 -10.0072 -9.9813 -9.9558 -9.9478 -9.9307 -9.9181 -9.8987 -9.8649 -9.8456 -9.8013 -9.7396 -9.7038 -9.6978 2.0273 3.0276 3.2514 3.6883 4.1274 4.3003 4.4464 4.5922 4.8430 5.0014 5.6078 5.7365 5.9068 6.1686 6.2464 6.6128 6.8716 7.0583 7.5118 7.5648 7.9837 8.0740 8.3806 8.4773 8.6030 8.8586 9.0212 9.0531 9.1116 9.3004 9.4919 9.5765 9.6152 9.7697 9.8986 9.9553 10.0450 10.1191 10.1810 10.2643 10.2807 10.4991 21.5856 21.6656 21.9166 22.2256 22.4475 22.5654 22.7337 22.8898 23.1669 23.2775 23.4268 23.5474 23.6854 23.7873 23.8981 24.1815 24.3379 24.5706 24.6348 24.7992 25.0180 25.1474 25.2363 25.3275 25.4220 25.5795 25.7844 25.8243 25.9427 26.1951 26.2352 26.3122 26.5318 26.5660 26.7693 26.9863 27.0003 27.2893 27.4056 27.6961 27.7413 27.8400 28.0874 28.2223 28.3526 28.3771 28.5039 28.7039 28.8374 29.0195 29.2752 29.4128 29.7149 29.7684 29.9481 30.0757 30.3326 30.3661 30.6615 30.8777 30.9501 31.2115 31.2587 31.5264 31.6494 31.7619 31.9537 32.1323 32.3526 32.4075 32.5020 32.6522 32.7365 32.9124 33.1103 33.3439 33.4155 33.5823 33.6500 33.7241 33.8360 34.1781 34.2998 34.3982 34.9219 35.1906 35.3300 35.6288 35.7705 36.1426 36.4284 36.6690 36.9663 37.4141 37.9434 38.2686 38.6551 39.2052 39.6114 39.6833 39.9948 40.2967 40.4829 40.8579 41.3388 46.4653 47.1296 47.3487 47.6462 47.8722 48.0189 48.0890 48.1249 48.1678 48.1786 48.2238 48.2627 48.2769 48.3216 48.3382 48.3720 48.3842 48.4039 48.4463 48.4563 48.4797 48.5206 48.5423 48.5642 48.6026 48.6388 48.6645 48.6700 48.7005 48.7053 48.7214 48.7683 48.7880 48.8088 48.8229 48.8290 48.8810 48.8893 48.8970 48.9257 48.9602 49.0144 49.0492 49.0707 49.1283 49.1585 49.2246 49.2391 49.3089 49.3403 49.3951 49.5674 49.7188 49.8369 50.1317 50.3574 50.6758 50.8636 51.0424 51.3251 51.4925 51.9645 52.2588 52.7523 52.9111 53.0484 53.1641 53.2683 53.3664 53.5920 53.6522 53.7585 53.8751 54.3437 54.3590 54.7327 54.9795 55.1028 55.4446 55.5365 55.8947 56.1479 56.4323 57.1282 67.9538 68.0539 68.2675 68.4050 68.6033 68.8283 68.8585 69.0168 69.4392 69.4755 69.6600 69.7224 69.7445 69.8878 70.4944 70.7431 71.3210 72.0790 72.4040 72.7178 73.5182 73.9746 74.2612 74.3857 74.4650 74.5501 74.6590 74.6978 74.8978 75.0280 75.2213 75.4051 75.4741 75.5298 75.6822 75.6918 75.8497 75.9040 76.1247 76.3047 76.6829 77.2291 687.0807 688.2184 688.8833 689.1914 689.6768 691.2441 691.7173 692.4896 692.7647 694.0529 694.2329 695.2287 695.3224 695.5201 695.6171 695.8399 696.4293 696.9211 697.2311 697.7259 698.8960 -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 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 O H H H H H O H O H H H O 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 O H H O H H O H H O H H O H H -0.916821 0.453848 0.463822 0.468930 0.463257 0.466955 -0.900769 0.472283 -0.902370 0.473670 0.480165 0.468014 -0.937756 0.475935 -0.898968 0.470670 -0.946630 0.466845 -0.913169 0.456508 0.466970 -0.917873 0.454619 0.467990 -0.951801 0.450769 0.452667 -0.945831 0.460155 0.469679 -0.947675 0.449666 0.452282 -0.917657 0.451436 0.456778 -0.951750 0.453573 0.464769 -0.931477 0.448942 0.458689 -0.894068 0.470047 0.468915 -0.916707 0.460064 0.448789 -0.915145 0.469559 0.460467 -0.938382 0.463994 0.468201 -0.898916 0.469699 0.468723 -0.933074 0.447480 0.458812 -0.933523 0.456843 0.458886 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 O H H H H H O H O H H H O 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 O H H O H H O H H O H H O H H 8.9168 0.5462 0.5362 0.5311 0.5367 0.5330 8.9008 0.5277 8.9024 0.5263 0.5198 0.5320 8.9378 0.5241 8.8990 0.5293 8.9466 0.5332 8.9132 0.5435 0.5330 8.9179 0.5454 0.5320 8.9518 0.5492 0.5473 8.9458 0.5398 0.5303 8.9477 0.5503 0.5477 8.9177 0.5486 0.5432 8.9517 0.5464 0.5352 8.9315 0.5511 0.5413 8.8941 0.5300 0.5311 8.9167 0.5399 0.5512 8.9151 0.5304 0.5395 8.9384 0.5360 0.5318 8.8989 0.5303 0.5313 8.9331 0.5525 0.5412 8.9335 0.5432 0.5411 8.0000 1.0000 1.0000 1.0000 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 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 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 -0.9168 0.4538 0.4638 0.4689 0.4633 0.4670 -0.9008 0.4723 -0.9024 0.4737 0.4802 0.4680 -0.9378 0.4759 -0.8990 0.4707 -0.9466 0.4668 -0.9132 0.4565 0.4670 -0.9179 0.4546 0.4680 -0.9518 0.4508 0.4527 -0.9458 0.4602 0.4697 -0.9477 0.4497 0.4523 -0.9177 0.4514 0.4568 -0.9517 0.4536 0.4648 -0.9315 0.4489 0.4587 -0.8941 0.4700 0.4689 -0.9167 0.4601 0.4488 -0.9151 0.4696 0.4605 -0.9384 0.4640 0.4682 -0.8989 0.4697 0.4687 -0.9331 0.4475 0.4588 -0.9335 0.4568 0.4589 1.6242 0.7855 0.8099 0.8050 0.8097 0.8080 1.6956 0.7622 1.6836 0.8023 0.7928 0.7655 1.6604 0.7942 1.6876 0.7641 1.6471 0.8121 1.6340 0.7802 0.8054 1.6263 0.7831 0.8047 1.5858 0.8170 0.8235 1.6384 0.8169 0.8026 1.5950 0.8249 0.8169 1.6219 0.7873 0.8194 1.6211 0.8242 0.8109 1.6168 0.8189 0.8100 1.6908 0.8013 0.7651 1.6309 0.8168 0.7965 1.6348 0.8027 0.7765 1.6536 0.8140 0.8048 1.6878 0.8056 0.7649 1.6108 0.8192 0.8134 1.6151 0.8058 0.8130 1.6242 0.7855 0.8099 0.8050 0.8097 0.8080 1.6956 0.7622 1.6836 0.8023 0.7928 0.7655 1.6604 0.7942 1.6876 0.7641 1.6471 0.8121 1.6340 0.7802 0.8054 1.6263 0.7831 0.8047 1.5858 0.8170 0.8235 1.6384 0.8169 0.8026 1.5950 0.8249 0.8169 1.6219 0.7873 0.8194 1.6211 0.8242 0.8109 1.6168 0.8189 0.8100 1.6908 0.8013 0.7651 1.6309 0.8168 0.7965 1.6348 0.8027 0.7765 1.6536 0.8140 0.8048 1.6878 0.8056 0.7649 1.6108 0.8192 0.8134 1.6151 0.8058 0.8130 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7648 0.6670 0.1498 0.1416 0.6232 0.1786 0.1438 0.6595 0.6349 0.1648 0.7594 0.6137 0.1382 0.6240 0.7639 0.1126 0.1742 0.1738 0.6373 0.1519 0.1462 0.1538 0.7613 0.1166 0.1484 0.6235 0.1587 0.1806 0.7704 0.6653 0.1650 0.7704 0.6639 0.1580 0.1395 0.6991 0.6753 0.1586 0.1475 0.6552 0.6371 0.1077 0.6746 0.6937 0.1718 0.1230 0.7709 0.6615 0.6476 0.6449 0.1593 0.7053 0.6959 0.1734 0.1125 0.6444 0.7641 0.1321 0.6507 0.7608 0.6550 0.7670 0.1738 0.6380 0.6513 0.6278 0.7634 0.1343 0.7104 0.6798 0.7188 0.6779 0 1 0 2 0 31 2 6 3 14 3 57 4 8 4 12 5 16 5 51 6 7 6 10 6 20 8 9 8 11 8 41 9 60 10 27 12 13 12 43 12 49 13 16 14 15 14 25 14 53 16 17 16 29 17 36 18 19 18 20 18 46 21 22 21 23 21 35 23 51 24 25 24 26 24 28 26 33 27 28 27 29 27 58 30 31 30 32 30 37 32 54 33 34 33 35 36 37 36 38 38 45 39 40 39 41 39 52 40 42 42 43 42 44 42 59 45 46 45 47 48 49 48 50 48 55 51 52 51 53 54 55 54 56 54 62 57 58 57 59 60 61 60 62 -0.031782798 -1601.915792590832 -0.48413 -0.21648 -0.70061 -3.69473 -0.52530 -4.22003 -1.51280 -0.34731 -1.86011 4.66471 11.85676 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 O H H H H H O H O H H H O 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 O H H O H H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 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 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 335.9874 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58;61/rA:63nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;;s61;s61;/rC:1.8641,-2.9344,1.0602;1.1208,-2.6813,.5039;1.6661,-2.5277,1.9303;-3.7758,.6851,1.3799;-.8239,-1.5142,-2.7062;-.8558,.5626,-.3361;1.3264,-1.6218,3.3958;1.1448,-2.1336,4.1905;-.632,-.2832,-3.968;.2765,.0364,-3.7317;.4758,-1.1697,3.1514;-.5623,-.6475,-4.8557;-.8894,-2.0461,-1.8823;-.5766,-1.4158,-1.1866;-3.7029,1.6709,1.3193;-4.6015,2.0067,1.2456;-.2397,-.1688,-.088;.6711,.1937,-.2296;3.4009,.1292,3.2642;3.8973,-.2087,2.5116;2.6746,-.5198,3.3837;-.1092,3.8402,-.3382;.7327,3.3773,-.3901;-.7795,3.1498,-.5341;-1.7041,2.0199,3.2682;-2.4807,1.9904,2.6821;-1.192,2.7912,2.946;-.8744,-.4752,2.4995;-1.0816,.4322,2.8205;-.5956,-.354,1.5599;3.7595,-1.3322,-.1428;3.1279,-1.9091,.3365;3.6553,-1.5997,-1.0756;-.3984,4.2786,2.3438;.4947,4.1832,2.6877;-.3002,4.1332,1.3757;2.1978,.8817,-.4109;2.8037,.1181,-.2643;2.191,1.3907,.4313;-3.0258,.7916,-2.9455;-3.3345,.0067,-2.4603;-2.2117,.4864,-3.3864;-3.4897,-1.5005,-1.2681;-2.5852,-1.8156,-1.4929;-4.0843,-2.1984,-1.5613;2.0011,2.0776,2.0193;2.5137,1.4087,2.5308;1.0785,1.8575,2.1844;1.1485,-3.8034,-2.2656;.3799,-3.2119,-2.0974;1.3782,-4.1557,-1.4;-1.9109,1.8593,-.7207;-2.3393,1.5655,-1.5593;-2.6103,1.8439,-.031;3.0518,-1.9868,-2.7747;2.368,-2.6855,-2.6208;3.6734,-2.3601,-3.4073;-3.5937,-.9958,1.4685;-2.686,-.9966,1.8149;-3.5137,-1.2281,.5216;1.841,.4448,-3.2742;1.8439,.789,-2.3681;2.2847,-.4238,-3.1887; 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 1491 RIJ-ON(X) (HFX calculated with O(N)) on functions 1491 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 210 Dim 399 ENuc 2585.1867998185 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.968e-02 Time for diagonalization 0.040 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.075 sec Total time needed 0.117 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" 335.9874 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58;61/rA:63nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;;s61;s61;/rC:1.8641,-2.9344,1.0602;1.1208,-2.6813,.5039;1.6661,-2.5277,1.9303;-3.7758,.6851,1.3799;-.8239,-1.5142,-2.7062;-.8558,.5626,-.3361;1.3264,-1.6218,3.3958;1.1448,-2.1336,4.1905;-.632,-.2832,-3.968;.2765,.0364,-3.7317;.4758,-1.1697,3.1514;-.5623,-.6475,-4.8557;-.8894,-2.0461,-1.8823;-.5766,-1.4158,-1.1866;-3.7029,1.6709,1.3193;-4.6015,2.0067,1.2456;-.2397,-.1688,-.088;.6711,.1937,-.2296;3.4009,.1292,3.2642;3.8973,-.2087,2.5116;2.6746,-.5198,3.3837;-.1092,3.8402,-.3382;.7327,3.3773,-.3901;-.7795,3.1498,-.5341;-1.7041,2.0199,3.2682;-2.4807,1.9904,2.6821;-1.192,2.7912,2.946;-.8744,-.4752,2.4995;-1.0816,.4322,2.8205;-.5956,-.354,1.5599;3.7595,-1.3322,-.1428;3.1279,-1.9091,.3365;3.6553,-1.5997,-1.0756;-.3984,4.2786,2.3438;.4947,4.1832,2.6877;-.3002,4.1332,1.3757;2.1978,.8817,-.4109;2.8037,.1181,-.2643;2.191,1.3907,.4313;-3.0258,.7916,-2.9455;-3.3345,.0067,-2.4603;-2.2117,.4864,-3.3864;-3.4897,-1.5005,-1.2681;-2.5852,-1.8156,-1.4929;-4.0843,-2.1984,-1.5613;2.0011,2.0776,2.0193;2.5137,1.4087,2.5308;1.0785,1.8575,2.1844;1.1485,-3.8034,-2.2656;.3799,-3.2119,-2.0974;1.3782,-4.1557,-1.4;-1.9109,1.8593,-.7207;-2.3393,1.5655,-1.5593;-2.6103,1.8439,-.031;3.0518,-1.9868,-2.7747;2.368,-2.6855,-2.6208;3.6734,-2.3601,-3.4073;-3.5937,-.9958,1.4685;-2.686,-.9966,1.8149;-3.5137,-1.2281,.5216;1.841,.4448,-3.2742;1.8439,.789,-2.3681;2.2847,-.4238,-3.1887; 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 4488 GEPOL Volume 2397.4050 GEPOL Surface-area 1847.9702 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.3s) Overall time for CPCM initialization 1.4s -1602.09079032 2585.18679982 -4187.27759014 -7364.65306862 3177.37547848 -0.14352026 -3194.00051447 1591.90972415 2.00639550 104.999971283320 104.999971283320 209.999942566640 -105.226592777394 -9.402269620262 -114.628862397656 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3792 -530.3658 -530.3124 -530.2977 -530.2833 -530.1421 -530.1385 -530.1124 -530.0881 -530.0742 -530.0661 -530.0651 -530.0348 -530.0049 -529.9879 -529.9845 -529.9800 -529.9682 -529.8802 -529.7674 -529.7405 -30.6769 -30.5452 -30.4940 -30.3669 -30.3236 -30.2642 -30.2367 -30.1867 -30.1316 -30.0983 -30.0373 -29.8912 -29.8078 -29.7707 -29.7171 -29.6792 -29.6377 -29.5437 -29.4759 -29.3838 -29.2244 -16.3546 -16.2735 -16.2443 -16.1280 -16.1196 -16.0487 -15.9986 -15.9855 -15.9665 -15.9362 -15.8992 -15.8663 -15.8557 -15.8100 -15.7967 -15.7400 -15.7289 -15.7122 -15.7043 -15.5750 -15.4931 -13.5253 -13.5124 -13.3018 -13.2381 -13.0741 -12.7710 -12.7529 -12.7118 -12.6681 -12.5439 -12.3451 -12.2259 -12.1062 -12.0547 -12.0128 -11.8755 -11.8150 -11.7559 -11.5468 -11.4497 -11.2606 -10.2437 -10.2407 -10.1865 -10.1700 -10.1394 -10.0926 -10.0811 -10.0423 -10.0066 -9.9805 -9.9557 -9.9474 -9.9307 -9.9185 -9.8986 -9.8645 -9.8452 -9.8005 -9.7406 -9.7034 -9.6978 2.0275 3.0288 3.2519 3.6882 4.1284 4.3007 4.4465 4.5920 4.8430 5.0017 5.6083 5.7370 5.9068 6.1687 6.2477 6.6140 6.8722 7.0593 7.5132 7.5679 7.9851 8.0755 8.3816 8.4776 8.6044 8.8602 9.0214 9.0540 9.1125 9.3002 9.4924 9.5778 9.6179 9.7711 9.9003 9.9552 10.0458 10.1205 10.1804 10.2656 10.2824 10.5030 21.5855 21.6638 21.9155 22.2239 22.4452 22.5639 22.7316 22.8882 23.1650 23.2766 23.4251 23.5459 23.6844 23.7858 23.8968 24.1807 24.3374 24.5688 24.6341 24.7984 25.0168 25.1470 25.2353 25.3267 25.4223 25.5790 25.7839 25.8245 25.9416 26.1945 26.2339 26.3109 26.5319 26.5657 26.7687 26.9858 26.9995 27.2887 27.4068 27.6969 27.7420 27.8392 28.0883 28.2214 28.3534 28.3767 28.5035 28.7055 28.8357 29.0209 29.2757 29.4133 29.7156 29.7709 29.9488 30.0730 30.3349 30.3685 30.6632 30.8795 30.9526 31.2136 31.2605 31.5293 31.6507 31.7686 31.9539 32.1317 32.3562 32.4088 32.5072 32.6533 32.7396 32.9144 33.1092 33.3442 33.4160 33.5844 33.6486 33.7254 33.8365 34.1783 34.3006 34.4006 34.9225 35.1937 35.3312 35.6322 35.7755 36.1443 36.4289 36.6697 36.9686 37.4171 37.9435 38.2651 38.6541 39.2066 39.6153 39.6874 39.9935 40.2963 40.4789 40.8582 41.3389 46.4670 47.1304 47.3498 47.6457 47.8734 48.0192 48.0884 48.1249 48.1686 48.1785 48.2233 48.2626 48.2770 48.3211 48.3383 48.3718 48.3851 48.4038 48.4467 48.4560 48.4802 48.5206 48.5425 48.5643 48.6023 48.6390 48.6648 48.6702 48.7008 48.7058 48.7220 48.7687 48.7885 48.8091 48.8240 48.8292 48.8809 48.8893 48.8968 48.9265 48.9610 49.0139 49.0496 49.0708 49.1277 49.1573 49.2242 49.2377 49.3091 49.3381 49.3944 49.5667 49.7186 49.8353 50.1315 50.3573 50.6760 50.8626 51.0422 51.3247 51.4916 51.9626 52.2555 52.7512 52.9096 53.0474 53.1628 53.2679 53.3659 53.5908 53.6513 53.7571 53.8735 54.3428 54.3583 54.7339 54.9798 55.1022 55.4419 55.5375 55.8950 56.1466 56.4329 57.1275 67.9602 68.0591 68.2676 68.4049 68.6038 68.8274 68.8610 69.0173 69.4409 69.4764 69.6639 69.7249 69.7466 69.8891 70.4970 70.7501 71.3275 72.0876 72.4047 72.7229 73.5213 73.9784 74.2639 74.3857 74.4618 74.5472 74.6598 74.6978 74.8958 75.0313 75.2203 75.4152 75.4792 75.5394 75.6876 75.6943 75.8522 75.9113 76.1275 76.3031 76.6878 77.2395 687.0826 688.2191 688.8844 689.1938 689.6784 691.2423 691.7183 692.4899 692.7655 694.0571 694.2359 695.2314 695.3261 695.5225 695.6191 695.8411 696.4325 696.9251 697.2344 697.7322 698.9022 -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 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 O H H H H H O H O H H H O 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 O H H O H H O H H O H H O H H -0.916801 0.453854 0.463817 0.468964 0.463298 0.466957 -0.900818 0.472263 -0.902384 0.473688 0.480192 0.468021 -0.937803 0.475961 -0.898971 0.470693 -0.946711 0.466894 -0.913188 0.456502 0.466965 -0.917905 0.454627 0.468019 -0.951858 0.450813 0.452655 -0.945918 0.460211 0.469661 -0.947733 0.449682 0.452312 -0.917640 0.451395 0.456788 -0.951754 0.453585 0.464761 -0.931475 0.448959 0.458704 -0.894110 0.470099 0.468915 -0.916702 0.460019 0.448809 -0.915145 0.469588 0.460441 -0.938438 0.464007 0.468210 -0.898932 0.469721 0.468736 -0.933077 0.447444 0.458857 -0.933506 0.456858 0.458920 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 O H H H H H O H O H H H O 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 O H H O H H O H H O H H O H H 8.9168 0.5461 0.5362 0.5310 0.5367 0.5330 8.9008 0.5277 8.9024 0.5263 0.5198 0.5320 8.9378 0.5240 8.8990 0.5293 8.9467 0.5331 8.9132 0.5435 0.5330 8.9179 0.5454 0.5320 8.9519 0.5492 0.5473 8.9459 0.5398 0.5303 8.9477 0.5503 0.5477 8.9176 0.5486 0.5432 8.9518 0.5464 0.5352 8.9315 0.5510 0.5413 8.8941 0.5299 0.5311 8.9167 0.5400 0.5512 8.9151 0.5304 0.5396 8.9384 0.5360 0.5318 8.8989 0.5303 0.5313 8.9331 0.5526 0.5411 8.9335 0.5431 0.5411 8.0000 1.0000 1.0000 1.0000 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 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 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 -0.9168 0.4539 0.4638 0.4690 0.4633 0.4670 -0.9008 0.4723 -0.9024 0.4737 0.4802 0.4680 -0.9378 0.4760 -0.8990 0.4707 -0.9467 0.4669 -0.9132 0.4565 0.4670 -0.9179 0.4546 0.4680 -0.9519 0.4508 0.4527 -0.9459 0.4602 0.4697 -0.9477 0.4497 0.4523 -0.9176 0.4514 0.4568 -0.9518 0.4536 0.4648 -0.9315 0.4490 0.4587 -0.8941 0.4701 0.4689 -0.9167 0.4600 0.4488 -0.9151 0.4696 0.4604 -0.9384 0.4640 0.4682 -0.8989 0.4697 0.4687 -0.9331 0.4474 0.4589 -0.9335 0.4569 0.4589 1.6242 0.7855 0.8099 0.8049 0.8097 0.8080 1.6955 0.7623 1.6836 0.8023 0.7928 0.7655 1.6604 0.7942 1.6876 0.7641 1.6471 0.8121 1.6340 0.7802 0.8054 1.6263 0.7831 0.8046 1.5858 0.8170 0.8235 1.6383 0.8168 0.8026 1.5950 0.8249 0.8169 1.6219 0.7873 0.8194 1.6211 0.8242 0.8109 1.6168 0.8189 0.8100 1.6908 0.8013 0.7651 1.6308 0.8168 0.7965 1.6348 0.8027 0.7765 1.6535 0.8140 0.8048 1.6878 0.8056 0.7649 1.6108 0.8192 0.8134 1.6152 0.8058 0.8129 1.6242 0.7855 0.8099 0.8049 0.8097 0.8080 1.6955 0.7623 1.6836 0.8023 0.7928 0.7655 1.6604 0.7942 1.6876 0.7641 1.6471 0.8121 1.6340 0.7802 0.8054 1.6263 0.7831 0.8046 1.5858 0.8170 0.8235 1.6383 0.8168 0.8026 1.5950 0.8249 0.8169 1.6219 0.7873 0.8194 1.6211 0.8242 0.8109 1.6168 0.8189 0.8100 1.6908 0.8013 0.7651 1.6308 0.8168 0.7965 1.6348 0.8027 0.7765 1.6535 0.8140 0.8048 1.6878 0.8056 0.7649 1.6108 0.8192 0.8134 1.6152 0.8058 0.8129 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7648 0.6670 0.1499 0.1416 0.6231 0.1787 0.1439 0.6594 0.6349 0.1648 0.7594 0.6136 0.1382 0.6240 0.7639 0.1126 0.1742 0.1739 0.6372 0.1520 0.1463 0.1539 0.7613 0.1167 0.1485 0.6233 0.1587 0.1808 0.7704 0.6653 0.1650 0.7704 0.6638 0.1581 0.1396 0.6990 0.6753 0.1588 0.1476 0.6549 0.6371 0.1076 0.6745 0.6936 0.1719 0.1231 0.7709 0.6614 0.6475 0.6449 0.1593 0.7053 0.6959 0.1735 0.1125 0.6443 0.7641 0.1322 0.6508 0.7608 0.6550 0.7670 0.1739 0.6379 0.6513 0.6277 0.7633 0.1344 0.7105 0.6797 0.7188 0.6778 0 1 0 2 0 31 2 6 3 14 3 57 4 8 4 12 5 16 5 51 6 7 6 10 6 20 8 9 8 11 8 41 9 60 10 27 12 13 12 43 12 49 13 16 14 15 14 25 14 53 16 17 16 29 17 36 18 19 18 20 18 46 21 22 21 23 21 35 23 51 24 25 24 26 24 28 26 33 27 28 27 29 27 58 30 31 30 32 30 37 32 54 33 34 33 35 36 37 36 38 38 45 39 40 39 41 39 52 40 42 42 43 42 44 42 59 45 46 45 47 48 49 48 50 48 55 51 52 51 53 54 55 54 56 54 62 57 58 57 59 60 61 60 62 -0.031788576 -1601.915818032048 -0.48259 -0.21680 -0.69939 -3.69570 -0.52525 -4.22096 -1.51038 -0.34857 -1.85896 4.66491 11.85725 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 O H H H H H O H O H H H O 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 O H H O H H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 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 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 335.9874 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58;61/rA:63nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;;s61;s61;/rC:1.8631,-2.9337,1.0602;1.1196,-2.68,.5044;1.666,-2.5273,1.9307;-3.7759,.6849,1.3794;-.8232,-1.5134,-2.7061;-.8558,.5631,-.3363;1.3265,-1.6215,3.396;1.1439,-2.1333,4.1905;-.6323,-.2829,-3.9681;.2762,.0368,-3.7317;.4767,-1.1676,3.1518;-.5624,-.6476,-4.8557;-.889,-2.0454,-1.8822;-.5762,-1.4152,-1.1863;-3.7032,1.6707,1.3191;-4.6019,2.0064,1.245;-.2395,-.1682,-.0882;.6713,.1947,-.2294;3.4029,.1271,3.2647;3.8983,-.2112,2.5116;2.6756,-.5208,3.3843;-.1094,3.8392,-.3392;.7324,3.3763,-.3916;-.7798,3.1491,-.5354;-1.7047,2.0202,3.268;-2.4821,1.99,2.6829;-1.1928,2.7909,2.9443;-.8737,-.474,2.4995;-1.0816,.4335,2.8203;-.595,-.3531,1.5598;3.7585,-1.3317,-.1432;3.1274,-1.9085,.3368;3.6548,-1.6006,-1.0756;-.3982,4.2772,2.3424;.4951,4.1814,2.6862;-.3005,4.132,1.3742;2.1982,.8827,-.4098;2.8033,.1184,-.2635;2.1917,1.391,.4328;-3.0266,.7908,-2.9458;-3.3347,.0059,-2.4602;-2.2122,.4863,-3.3865;-3.4894,-1.501,-1.268;-2.5846,-1.8154,-1.4928;-4.0835,-2.1995,-1.5607;2.0024,2.0763,2.0213;2.5152,1.407,2.5321;1.0798,1.8562,2.1867;1.1482,-3.8031,-2.2654;.3797,-3.2115,-2.0975;1.3784,-4.1547,-1.3995;-1.9115,1.8592,-.7214;-2.3401,1.5651,-1.5598;-2.6106,1.844,-.0314;3.0511,-1.9863,-2.7748;2.367,-2.6849,-2.6214;3.6729,-2.3594,-3.4074;-3.5929,-.9957,1.4684;-2.6851,-.9964,1.8143;-3.5136,-1.2282,.5215;1.8404,.4455,-3.2739;1.8432,.79,-2.3679;2.2847,-.4228,-3.1882; 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 1491 RIJ-ON(X) (HFX calculated with O(N)) on functions 1491 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 210 Dim 399 ENuc 2585.2961861847 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.967e-02 Time for diagonalization 0.042 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.047 sec Total time needed 0.090 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" 335.9874 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58;61/rA:63nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;;s61;s61;/rC:1.8631,-2.9337,1.0602;1.1196,-2.68,.5044;1.666,-2.5273,1.9307;-3.7759,.6849,1.3794;-.8232,-1.5134,-2.7061;-.8558,.5631,-.3363;1.3265,-1.6215,3.396;1.1439,-2.1333,4.1905;-.6323,-.2829,-3.9681;.2762,.0368,-3.7317;.4767,-1.1676,3.1518;-.5624,-.6476,-4.8557;-.889,-2.0454,-1.8822;-.5762,-1.4152,-1.1863;-3.7032,1.6707,1.3191;-4.6019,2.0064,1.245;-.2395,-.1682,-.0882;.6713,.1947,-.2294;3.4029,.1271,3.2647;3.8983,-.2112,2.5116;2.6756,-.5208,3.3843;-.1094,3.8392,-.3392;.7324,3.3763,-.3916;-.7798,3.1491,-.5354;-1.7047,2.0202,3.268;-2.4821,1.99,2.6829;-1.1928,2.7909,2.9443;-.8737,-.474,2.4995;-1.0816,.4335,2.8203;-.595,-.3531,1.5598;3.7585,-1.3317,-.1432;3.1274,-1.9085,.3368;3.6548,-1.6006,-1.0756;-.3982,4.2772,2.3424;.4951,4.1814,2.6862;-.3005,4.132,1.3742;2.1982,.8827,-.4098;2.8033,.1184,-.2635;2.1917,1.391,.4328;-3.0266,.7908,-2.9458;-3.3347,.0059,-2.4602;-2.2122,.4863,-3.3865;-3.4894,-1.501,-1.268;-2.5846,-1.8154,-1.4928;-4.0835,-2.1995,-1.5607;2.0024,2.0763,2.0213;2.5152,1.407,2.5321;1.0798,1.8562,2.1867;1.1482,-3.8031,-2.2654;.3797,-3.2115,-2.0975;1.3784,-4.1547,-1.3995;-1.9115,1.8592,-.7214;-2.3401,1.5651,-1.5598;-2.6106,1.844,-.0314;3.0511,-1.9863,-2.7748;2.367,-2.6849,-2.6214;3.6729,-2.3594,-3.4074;-3.5929,-.9957,1.4684;-2.6851,-.9964,1.8143;-3.5136,-1.2282,.5215;1.8404,.4455,-3.2739;1.8432,.79,-2.3679;2.2847,-.4228,-3.1882; 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 4487 GEPOL Volume 2397.3110 GEPOL Surface-area 1847.7863 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.6s) Overall time for CPCM initialization 1.7s -1602.09080652 2585.29618618 -4187.38699271 -7364.86989508 3177.48290237 -0.14350396 -3194.00040581 1591.90959929 2.00639559 104.999974189681 104.999974189681 209.999948379362 -105.226600545888 -9.402304564040 -114.628905109928 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3805 -530.3647 -530.3091 -530.2970 -530.2836 -530.1418 -530.1389 -530.1119 -530.0870 -530.0734 -530.0674 -530.0662 -530.0352 -530.0051 -529.9891 -529.9846 -529.9826 -529.9687 -529.8776 -529.7679 -529.7388 -30.6770 -30.5453 -30.4938 -30.3667 -30.3234 -30.2641 -30.2366 -30.1868 -30.1314 -30.0982 -30.0368 -29.8915 -29.8077 -29.7705 -29.7171 -29.6786 -29.6375 -29.5436 -29.4761 -29.3831 -29.2238 -16.3545 -16.2733 -16.2450 -16.1284 -16.1199 -16.0492 -15.9988 -15.9854 -15.9663 -15.9358 -15.8996 -15.8670 -15.8557 -15.8106 -15.7969 -15.7402 -15.7290 -15.7124 -15.7047 -15.5761 -15.4940 -13.5257 -13.5123 -13.3017 -13.2378 -13.0743 -12.7709 -12.7525 -12.7118 -12.6679 -12.5440 -12.3451 -12.2256 -12.1062 -12.0544 -12.0130 -11.8749 -11.8143 -11.7553 -11.5463 -11.4492 -11.2602 -10.2435 -10.2405 -10.1865 -10.1700 -10.1384 -10.0924 -10.0812 -10.0419 -10.0065 -9.9802 -9.9555 -9.9476 -9.9308 -9.9185 -9.8986 -9.8646 -9.8455 -9.8007 -9.7399 -9.7032 -9.6971 2.0274 3.0293 3.2519 3.6880 4.1289 4.3011 4.4467 4.5912 4.8424 5.0017 5.6081 5.7377 5.9068 6.1688 6.2483 6.6137 6.8729 7.0596 7.5135 7.5691 7.9855 8.0762 8.3824 8.4785 8.6045 8.8602 9.0211 9.0547 9.1135 9.3014 9.4938 9.5782 9.6178 9.7714 9.9014 9.9557 10.0466 10.1215 10.1809 10.2658 10.2841 10.5039 21.5849 21.6638 21.9149 22.2242 22.4461 22.5636 22.7313 22.8883 23.1652 23.2772 23.4260 23.5464 23.6852 23.7864 23.8953 24.1800 24.3365 24.5682 24.6342 24.7977 25.0166 25.1468 25.2357 25.3261 25.4211 25.5786 25.7833 25.8237 25.9407 26.1929 26.2333 26.3107 26.5307 26.5654 26.7681 26.9847 26.9986 27.2878 27.4057 27.6959 27.7416 27.8378 28.0877 28.2197 28.3531 28.3772 28.5033 28.7050 28.8367 29.0218 29.2749 29.4137 29.7155 29.7724 29.9485 30.0716 30.3369 30.3693 30.6631 30.8782 30.9532 31.2137 31.2601 31.5311 31.6514 31.7705 31.9529 32.1311 32.3571 32.4099 32.5098 32.6561 32.7430 32.9156 33.1100 33.3437 33.4155 33.5850 33.6488 33.7255 33.8382 34.1802 34.3019 34.4024 34.9243 35.1947 35.3324 35.6340 35.7804 36.1476 36.4310 36.6730 36.9718 37.4183 37.9434 38.2653 38.6531 39.2055 39.6173 39.6879 39.9911 40.2965 40.4785 40.8585 41.3409 46.4677 47.1316 47.3501 47.6465 47.8741 48.0196 48.0889 48.1253 48.1686 48.1785 48.2239 48.2636 48.2774 48.3215 48.3385 48.3721 48.3852 48.4039 48.4473 48.4561 48.4802 48.5207 48.5428 48.5646 48.6022 48.6391 48.6648 48.6704 48.7009 48.7058 48.7219 48.7688 48.7887 48.8091 48.8234 48.8293 48.8806 48.8895 48.8967 48.9263 48.9612 49.0143 49.0493 49.0713 49.1280 49.1576 49.2252 49.2391 49.3096 49.3376 49.3949 49.5663 49.7198 49.8354 50.1313 50.3570 50.6750 50.8639 51.0419 51.3268 51.4925 51.9627 52.2549 52.7506 52.9090 53.0463 53.1624 53.2686 53.3647 53.5905 53.6499 53.7560 53.8735 54.3411 54.3581 54.7331 54.9777 55.1017 55.4407 55.5352 55.8923 56.1466 56.4330 57.1265 67.9594 68.0575 68.2685 68.4036 68.6023 68.8264 68.8590 69.0163 69.4412 69.4770 69.6640 69.7251 69.7460 69.8891 70.5003 70.7454 71.3301 72.0903 72.4097 72.7288 73.5262 73.9798 74.2648 74.3903 74.4665 74.5520 74.6621 74.7001 74.8988 75.0312 75.2255 75.4128 75.4775 75.5377 75.6879 75.6922 75.8545 75.9126 76.1295 76.3086 76.6900 77.2379 687.0814 688.2202 688.8843 689.1942 689.6796 691.2448 691.7196 692.4903 692.7678 694.0575 694.2374 695.2322 695.3279 695.5223 695.6198 695.8412 696.4332 696.9264 697.2371 697.7382 698.9036 -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 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 O H H H H H O H O H H H O 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 O H H O H H O H H O H H O H H -0.916818 0.453861 0.463809 0.468986 0.463320 0.466971 -0.900827 0.472270 -0.902395 0.473710 0.480196 0.468030 -0.937851 0.475993 -0.898982 0.470679 -0.946740 0.466926 -0.913209 0.456492 0.466971 -0.917913 0.454623 0.468050 -0.951879 0.450817 0.452673 -0.946033 0.460265 0.469641 -0.947716 0.449703 0.452333 -0.917668 0.451428 0.456776 -0.951844 0.453599 0.464717 -0.931507 0.448979 0.458710 -0.894146 0.470134 0.468916 -0.916665 0.460017 0.448816 -0.915169 0.469608 0.460435 -0.938442 0.464022 0.468210 -0.898943 0.469727 0.468738 -0.933078 0.447432 0.458881 -0.933449 0.456858 0.458952 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 O H H H H H O H O H H H O 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 O H H O H H O H H O H H O H H 8.9168 0.5461 0.5362 0.5310 0.5367 0.5330 8.9008 0.5277 8.9024 0.5263 0.5198 0.5320 8.9379 0.5240 8.8990 0.5293 8.9467 0.5331 8.9132 0.5435 0.5330 8.9179 0.5454 0.5319 8.9519 0.5492 0.5473 8.9460 0.5397 0.5304 8.9477 0.5503 0.5477 8.9177 0.5486 0.5432 8.9518 0.5464 0.5353 8.9315 0.5510 0.5413 8.8941 0.5299 0.5311 8.9167 0.5400 0.5512 8.9152 0.5304 0.5396 8.9384 0.5360 0.5318 8.8989 0.5303 0.5313 8.9331 0.5526 0.5411 8.9334 0.5431 0.5410 8.0000 1.0000 1.0000 1.0000 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 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 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 -0.9168 0.4539 0.4638 0.4690 0.4633 0.4670 -0.9008 0.4723 -0.9024 0.4737 0.4802 0.4680 -0.9379 0.4760 -0.8990 0.4707 -0.9467 0.4669 -0.9132 0.4565 0.4670 -0.9179 0.4546 0.4681 -0.9519 0.4508 0.4527 -0.9460 0.4603 0.4696 -0.9477 0.4497 0.4523 -0.9177 0.4514 0.4568 -0.9518 0.4536 0.4647 -0.9315 0.4490 0.4587 -0.8941 0.4701 0.4689 -0.9167 0.4600 0.4488 -0.9152 0.4696 0.4604 -0.9384 0.4640 0.4682 -0.8989 0.4697 0.4687 -0.9331 0.4474 0.4589 -0.9334 0.4569 0.4590 1.6242 0.7855 0.8099 0.8049 0.8097 0.8080 1.6955 0.7623 1.6836 0.8023 0.7928 0.7655 1.6604 0.7942 1.6876 0.7641 1.6471 0.8120 1.6340 0.7802 0.8054 1.6263 0.7831 0.8046 1.5859 0.8170 0.8235 1.6381 0.8168 0.8026 1.5950 0.8248 0.8169 1.6219 0.7873 0.8195 1.6209 0.8241 0.8109 1.6168 0.8189 0.8100 1.6908 0.8013 0.7651 1.6309 0.8168 0.7965 1.6348 0.8027 0.7765 1.6535 0.8140 0.8048 1.6878 0.8056 0.7649 1.6108 0.8192 0.8134 1.6152 0.8057 0.8129 1.6242 0.7855 0.8099 0.8049 0.8097 0.8080 1.6955 0.7623 1.6836 0.8023 0.7928 0.7655 1.6604 0.7942 1.6876 0.7641 1.6471 0.8120 1.6340 0.7802 0.8054 1.6263 0.7831 0.8046 1.5859 0.8170 0.8235 1.6381 0.8168 0.8026 1.5950 0.8248 0.8169 1.6219 0.7873 0.8195 1.6209 0.8241 0.8109 1.6168 0.8189 0.8100 1.6908 0.8013 0.7651 1.6309 0.8168 0.7965 1.6348 0.8027 0.7765 1.6535 0.8140 0.8048 1.6878 0.8056 0.7649 1.6108 0.8192 0.8134 1.6152 0.8057 0.8129 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7648 0.6670 0.1499 0.1417 0.6231 0.1787 0.1439 0.6593 0.6349 0.1648 0.7594 0.6135 0.1382 0.6239 0.7639 0.1126 0.1743 0.1740 0.6371 0.1521 0.1463 0.1539 0.7613 0.1167 0.1485 0.6233 0.1587 0.1808 0.7704 0.6652 0.1649 0.7704 0.6637 0.1582 0.1397 0.6989 0.6752 0.1590 0.1477 0.6547 0.6371 0.1076 0.6745 0.6936 0.1720 0.1231 0.7709 0.6613 0.6474 0.6449 0.1593 0.7052 0.6959 0.1736 0.1125 0.6442 0.7641 0.1323 0.6508 0.7608 0.6549 0.7670 0.1739 0.6379 0.6513 0.6277 0.7633 0.1344 0.7105 0.6796 0.7189 0.6778 0 1 0 2 0 31 2 6 3 14 3 57 4 8 4 12 5 16 5 51 6 7 6 10 6 20 8 9 8 11 8 41 9 60 10 27 12 13 12 43 12 49 13 16 14 15 14 25 14 53 16 17 16 29 17 36 18 19 18 20 18 46 21 22 21 23 21 35 23 51 24 25 24 26 24 28 26 33 27 28 27 29 27 58 30 31 30 32 30 37 32 54 33 34 33 35 36 37 36 38 38 45 39 40 39 41 39 52 40 42 42 43 42 44 42 59 45 46 45 47 48 49 48 50 48 55 51 52 51 53 54 55 54 56 54 62 57 58 57 59 60 61 60 62 -0.031791999 -1601.915820255571 -0.48282 -0.21666 -0.69948 -3.69554 -0.52515 -4.22069 -1.51006 -0.34955 -1.85961 4.66494 11.85733 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 O H H H H H O H O H H H O 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 O H H O H H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 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 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 335.9874 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58;61/rA:63nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;;s61;s61;/rC:1.8631,-2.9337,1.0602;1.1196,-2.68,.5044;1.666,-2.5273,1.9307;-3.7759,.6849,1.3794;-.8232,-1.5134,-2.7061;-.8558,.5631,-.3363;1.3265,-1.6215,3.396;1.1439,-2.1333,4.1905;-.6323,-.2829,-3.9681;.2762,.0368,-3.7317;.4767,-1.1676,3.1518;-.5624,-.6476,-4.8557;-.889,-2.0454,-1.8822;-.5762,-1.4152,-1.1863;-3.7032,1.6707,1.3191;-4.6019,2.0064,1.245;-.2395,-.1682,-.0882;.6713,.1947,-.2294;3.4029,.1271,3.2647;3.8983,-.2112,2.5116;2.6756,-.5208,3.3843;-.1094,3.8392,-.3392;.7324,3.3763,-.3916;-.7798,3.1491,-.5354;-1.7047,2.0202,3.268;-2.4821,1.99,2.6829;-1.1928,2.7909,2.9443;-.8737,-.474,2.4995;-1.0816,.4335,2.8203;-.595,-.3531,1.5598;3.7585,-1.3317,-.1432;3.1274,-1.9085,.3368;3.6548,-1.6006,-1.0756;-.3982,4.2772,2.3424;.4951,4.1814,2.6862;-.3005,4.132,1.3742;2.1982,.8827,-.4098;2.8033,.1184,-.2635;2.1917,1.391,.4328;-3.0266,.7908,-2.9458;-3.3347,.0059,-2.4602;-2.2122,.4863,-3.3865;-3.4894,-1.501,-1.268;-2.5846,-1.8154,-1.4928;-4.0835,-2.1995,-1.5607;2.0024,2.0763,2.0213;2.5152,1.407,2.5321;1.0798,1.8562,2.1867;1.1482,-3.8031,-2.2654;.3797,-3.2115,-2.0975;1.3784,-4.1547,-1.3995;-1.9115,1.8592,-.7214;-2.3401,1.5651,-1.5598;-2.6106,1.844,-.0314;3.0511,-1.9863,-2.7748;2.367,-2.6849,-2.6214;3.6729,-2.3594,-3.4074;-3.5929,-.9957,1.4684;-2.6851,-.9964,1.8143;-3.5136,-1.2282,.5215;1.8404,.4455,-3.2739;1.8432,.79,-2.3679;2.2847,-.4228,-3.1882; 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 1491 RIJ-ON(X) (HFX calculated with O(N)) on functions 1491 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 210 Dim 399 ENuc 2585.2961861847 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.967e-02 Time for diagonalization 0.040 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.088 sec Total time needed 0.128 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" 335.9874 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58;61/rA:63nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;;s61;s61;/rC:1.8631,-2.9337,1.0602;1.1196,-2.68,.5044;1.666,-2.5273,1.9307;-3.7759,.6849,1.3794;-.8232,-1.5134,-2.7061;-.8558,.5631,-.3363;1.3265,-1.6215,3.396;1.1439,-2.1333,4.1905;-.6323,-.2829,-3.9681;.2762,.0368,-3.7317;.4767,-1.1676,3.1518;-.5624,-.6476,-4.8557;-.889,-2.0454,-1.8822;-.5762,-1.4152,-1.1863;-3.7032,1.6707,1.3191;-4.6019,2.0064,1.245;-.2395,-.1682,-.0882;.6713,.1947,-.2294;3.4029,.1271,3.2647;3.8983,-.2112,2.5116;2.6756,-.5208,3.3843;-.1094,3.8392,-.3392;.7324,3.3763,-.3916;-.7798,3.1491,-.5354;-1.7047,2.0202,3.268;-2.4821,1.99,2.6829;-1.1928,2.7909,2.9443;-.8737,-.474,2.4995;-1.0816,.4335,2.8203;-.595,-.3531,1.5598;3.7585,-1.3317,-.1432;3.1274,-1.9085,.3368;3.6548,-1.6006,-1.0756;-.3982,4.2772,2.3424;.4951,4.1814,2.6862;-.3005,4.132,1.3742;2.1982,.8827,-.4098;2.8033,.1184,-.2635;2.1917,1.391,.4328;-3.0266,.7908,-2.9458;-3.3347,.0059,-2.4602;-2.2122,.4863,-3.3865;-3.4894,-1.501,-1.268;-2.5846,-1.8154,-1.4928;-4.0835,-2.1995,-1.5607;2.0024,2.0763,2.0213;2.5152,1.407,2.5321;1.0798,1.8562,2.1867;1.1482,-3.8031,-2.2654;.3797,-3.2115,-2.0975;1.3784,-4.1547,-1.3995;-1.9115,1.8592,-.7214;-2.3401,1.5651,-1.5598;-2.6106,1.844,-.0314;3.0511,-1.9863,-2.7748;2.367,-2.6849,-2.6214;3.6729,-2.3594,-3.4074;-3.5929,-.9957,1.4684;-2.6851,-.9964,1.8143;-3.5136,-1.2282,.5215;1.8404,.4455,-3.2739;1.8432,.79,-2.3679;2.2847,-.4228,-3.1882; 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 4487 GEPOL Volume 2397.3110 GEPOL Surface-area 1847.7863 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.4s) Overall time for CPCM initialization 1.6s -1602.09081563 2585.29618618 -4187.38700181 -7364.86990839 3177.48290658 -0.14350796 -3194.00016685 1591.90935122 2.00639576 104.999974167212 104.999974167212 209.999948334423 -105.226571444295 -9.402305352156 -114.628876796451 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3792 -530.3652 -530.3122 -530.2978 -530.2837 -530.1421 -530.1393 -530.1125 -530.0883 -530.0737 -530.0667 -530.0656 -530.0338 -530.0050 -529.9873 -529.9852 -529.9812 -529.9682 -529.8796 -529.7661 -529.7392 -30.6770 -30.5452 -30.4940 -30.3670 -30.3235 -30.2642 -30.2367 -30.1867 -30.1314 -30.0982 -30.0369 -29.8914 -29.8077 -29.7705 -29.7172 -29.6788 -29.6373 -29.5436 -29.4760 -29.3832 -29.2238 -16.3546 -16.2736 -16.2452 -16.1285 -16.1201 -16.0491 -15.9988 -15.9855 -15.9664 -15.9359 -15.8997 -15.8668 -15.8558 -15.8106 -15.7970 -15.7401 -15.7290 -15.7125 -15.7047 -15.5759 -15.4942 -13.5256 -13.5123 -13.3017 -13.2377 -13.0743 -12.7709 -12.7526 -12.7117 -12.6679 -12.5439 -12.3450 -12.2255 -12.1063 -12.0543 -12.0131 -11.8749 -11.8144 -11.7551 -11.5462 -11.4493 -11.2602 -10.2435 -10.2403 -10.1866 -10.1702 -10.1390 -10.0925 -10.0811 -10.0421 -10.0065 -9.9803 -9.9555 -9.9474 -9.9308 -9.9183 -9.8984 -9.8645 -9.8453 -9.8006 -9.7400 -9.7031 -9.6971 2.0274 3.0292 3.2519 3.6880 4.1288 4.3010 4.4466 4.5911 4.8423 5.0017 5.6081 5.7376 5.9068 6.1688 6.2482 6.6137 6.8729 7.0596 7.5135 7.5691 7.9855 8.0762 8.3825 8.4786 8.6045 8.8602 9.0210 9.0546 9.1135 9.3013 9.4938 9.5782 9.6178 9.7714 9.9013 9.9557 10.0465 10.1215 10.1808 10.2659 10.2841 10.5039 21.5848 21.6637 21.9149 22.2242 22.4461 22.5636 22.7313 22.8883 23.1651 23.2772 23.4260 23.5463 23.6851 23.7863 23.8952 24.1800 24.3364 24.5683 24.6343 24.7977 25.0166 25.1468 25.2357 25.3262 25.4211 25.5786 25.7833 25.8237 25.9408 26.1929 26.2333 26.3106 26.5307 26.5654 26.7681 26.9848 26.9986 27.2878 27.4057 27.6960 27.7416 27.8378 28.0877 28.2197 28.3531 28.3772 28.5032 28.7050 28.8366 29.0218 29.2749 29.4136 29.7155 29.7724 29.9485 30.0715 30.3368 30.3689 30.6629 30.8782 30.9532 31.2137 31.2601 31.5311 31.6514 31.7705 31.9528 32.1312 32.3571 32.4099 32.5096 32.6560 32.7430 32.9156 33.1099 33.3437 33.4153 33.5851 33.6484 33.7254 33.8380 34.1801 34.3018 34.4024 34.9243 35.1947 35.3324 35.6340 35.7803 36.1476 36.4309 36.6730 36.9718 37.4182 37.9434 38.2652 38.6530 39.2055 39.6172 39.6878 39.9912 40.2965 40.4784 40.8585 41.3408 46.4677 47.1316 47.3501 47.6465 47.8741 48.0196 48.0888 48.1252 48.1687 48.1785 48.2240 48.2634 48.2774 48.3214 48.3385 48.3721 48.3853 48.4040 48.4472 48.4560 48.4802 48.5206 48.5428 48.5646 48.6023 48.6391 48.6647 48.6703 48.7009 48.7058 48.7220 48.7687 48.7887 48.8091 48.8236 48.8293 48.8807 48.8895 48.8966 48.9264 48.9612 49.0145 49.0494 49.0712 49.1281 49.1575 49.2251 49.2391 49.3097 49.3375 49.3949 49.5664 49.7197 49.8355 50.1313 50.3570 50.6750 50.8639 51.0419 51.3267 51.4925 51.9627 52.2550 52.7506 52.9090 53.0461 53.1624 53.2686 53.3647 53.5906 53.6498 53.7560 53.8734 54.3411 54.3580 54.7331 54.9776 55.1016 55.4407 55.5351 55.8922 56.1466 56.4330 57.1265 67.9595 68.0576 68.2685 68.4036 68.6022 68.8263 68.8589 69.0163 69.4411 69.4769 69.6642 69.7251 69.7459 69.8891 70.5001 70.7456 71.3301 72.0903 72.4096 72.7287 73.5262 73.9799 74.2650 74.3903 74.4664 74.5520 74.6621 74.6999 74.8989 75.0311 75.2254 75.4128 75.4775 75.5377 75.6879 75.6922 75.8545 75.9127 76.1294 76.3085 76.6901 77.2379 687.0813 688.2201 688.8841 689.1948 689.6791 691.2443 691.7197 692.4902 692.7677 694.0581 694.2369 695.2324 695.3276 695.5225 695.6198 695.8413 696.4334 696.9265 697.2369 697.7378 698.9036 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 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 O H H H H H O H O H H H O 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 O H H O H H O H H O H H O H H -0.916830 0.453860 0.463818 0.469006 0.463327 0.466978 -0.900829 0.472262 -0.902399 0.473722 0.480202 0.468035 -0.937879 0.476010 -0.899006 0.470684 -0.946752 0.466934 -0.913220 0.456484 0.466983 -0.917913 0.454614 0.468067 -0.951900 0.450834 0.452679 -0.946076 0.460293 0.469637 -0.947720 0.449713 0.452334 -0.917683 0.451434 0.456785 -0.951877 0.453623 0.464710 -0.931507 0.448982 0.458714 -0.894165 0.470157 0.468914 -0.916674 0.460022 0.448820 -0.915181 0.469622 0.460432 -0.938447 0.464020 0.468209 -0.898955 0.469733 0.468743 -0.933072 0.447413 0.458892 -0.933431 0.456850 0.458965 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 O H H H H H O H O H H H O 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 O H H O H H O H H O H H O H H 8.9168 0.5461 0.5362 0.5310 0.5367 0.5330 8.9008 0.5277 8.9024 0.5263 0.5198 0.5320 8.9379 0.5240 8.8990 0.5293 8.9468 0.5331 8.9132 0.5435 0.5330 8.9179 0.5454 0.5319 8.9519 0.5492 0.5473 8.9461 0.5397 0.5304 8.9477 0.5503 0.5477 8.9177 0.5486 0.5432 8.9519 0.5464 0.5353 8.9315 0.5510 0.5413 8.8942 0.5298 0.5311 8.9167 0.5400 0.5512 8.9152 0.5304 0.5396 8.9384 0.5360 0.5318 8.8990 0.5303 0.5313 8.9331 0.5526 0.5411 8.9334 0.5431 0.5410 8.0000 1.0000 1.0000 1.0000 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 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 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 -0.9168 0.4539 0.4638 0.4690 0.4633 0.4670 -0.9008 0.4723 -0.9024 0.4737 0.4802 0.4680 -0.9379 0.4760 -0.8990 0.4707 -0.9468 0.4669 -0.9132 0.4565 0.4670 -0.9179 0.4546 0.4681 -0.9519 0.4508 0.4527 -0.9461 0.4603 0.4696 -0.9477 0.4497 0.4523 -0.9177 0.4514 0.4568 -0.9519 0.4536 0.4647 -0.9315 0.4490 0.4587 -0.8942 0.4702 0.4689 -0.9167 0.4600 0.4488 -0.9152 0.4696 0.4604 -0.9384 0.4640 0.4682 -0.8990 0.4697 0.4687 -0.9331 0.4474 0.4589 -0.9334 0.4569 0.4590 1.6242 0.7855 0.8099 0.8049 0.8097 0.8080 1.6955 0.7623 1.6836 0.8022 0.7928 0.7655 1.6603 0.7942 1.6876 0.7641 1.6470 0.8120 1.6339 0.7803 0.8054 1.6263 0.7831 0.8046 1.5858 0.8170 0.8235 1.6381 0.8168 0.8026 1.5950 0.8248 0.8169 1.6219 0.7873 0.8195 1.6209 0.8241 0.8109 1.6168 0.8189 0.8100 1.6908 0.8012 0.7651 1.6309 0.8168 0.7965 1.6348 0.8026 0.7765 1.6535 0.8140 0.8048 1.6878 0.8056 0.7649 1.6108 0.8192 0.8134 1.6153 0.8057 0.8129 1.6242 0.7855 0.8099 0.8049 0.8097 0.8080 1.6955 0.7623 1.6836 0.8022 0.7928 0.7655 1.6603 0.7942 1.6876 0.7641 1.6470 0.8120 1.6339 0.7803 0.8054 1.6263 0.7831 0.8046 1.5858 0.8170 0.8235 1.6381 0.8168 0.8026 1.5950 0.8248 0.8169 1.6219 0.7873 0.8195 1.6209 0.8241 0.8109 1.6168 0.8189 0.8100 1.6908 0.8012 0.7651 1.6309 0.8168 0.7965 1.6348 0.8026 0.7765 1.6535 0.8140 0.8048 1.6878 0.8056 0.7649 1.6108 0.8192 0.8134 1.6153 0.8057 0.8129 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7648 0.6669 0.1499 0.1417 0.6231 0.1787 0.1440 0.6593 0.6349 0.1647 0.7594 0.6135 0.1382 0.6239 0.7639 0.1126 0.1743 0.1740 0.6371 0.1521 0.1463 0.1540 0.7613 0.1168 0.1485 0.6232 0.1587 0.1808 0.7704 0.6652 0.1649 0.7704 0.6637 0.1582 0.1397 0.6989 0.6751 0.1591 0.1478 0.6546 0.6371 0.1076 0.6745 0.6936 0.1720 0.1231 0.7709 0.6613 0.6474 0.6449 0.1593 0.7052 0.6959 0.1736 0.1125 0.6441 0.7641 0.1323 0.6508 0.7608 0.6549 0.7670 0.1739 0.6379 0.6513 0.6277 0.7633 0.1344 0.7106 0.6796 0.7190 0.6778 0 1 0 2 0 31 2 6 3 14 3 57 4 8 4 12 5 16 5 51 6 7 6 10 6 20 8 9 8 11 8 41 9 60 10 27 12 13 12 43 12 49 13 16 14 15 14 25 14 53 16 17 16 29 17 36 18 19 18 20 18 46 21 22 21 23 21 35 23 51 24 25 24 26 24 28 26 33 27 28 27 29 27 58 30 31 30 32 30 37 32 54 33 34 33 35 36 37 36 38 38 45 39 40 39 41 39 52 40 42 42 43 42 44 42 59 45 46 45 47 48 49 48 50 48 55 51 52 51 53 54 55 54 56 54 62 57 58 57 59 60 61 60 62 -0.031791999 -1601.915829364561 -0.48282 -0.21670 -0.69951 -3.69554 -0.52511 -4.22064 -1.51006 -0.34991 -1.85997 4.66504 11.85759