Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 63 64 65 B F F F O 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 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 403.79360959999985 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28;31;34;37;40;43;46;49;52;55;58;61;64/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;;;;;;;;;;;;;;;;;;;;/rA:66nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;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;;s64;s64;/rC:-2.8181,-1.6032,-.3423;-1.756,-.8742,.2073;-2.6525,-2.9641,-.0226;-4.0262,-1.1604,.2415;-2.8124,-1.3829,-1.7797;-3.5701,-1.7876,-2.2158;-2.0555,2.0149,-.9619;2.2744,-2.4224,-1.4694;3.8616,-2.7264,.5961;.3197,4.0612,-1.3124;.9573,3.993,-.5792;-.5504,-1.9706,-3.5202;.1717,-2.1403,-2.8879;-.4949,3.6933,-.9382;-1.3282,-1.8417,-2.9533;1.305,-2.2891,-1.4441;1.2119,-1.3308,-1.2263;-1.8797,2.5335,-.1517;-2.6636,2.375,.4202;3.6811,-2.9678,1.5257;2.7647,-3.2648,1.5174;4.0552,-2.3209,-1.1588;4.6439,-2.8739,-1.6816;4.3091,-1.3871,-1.3567;-2.5647,1.2259,-2.4899;-3.4279,1.5619,-2.7523;-2.7126,.2846,-2.2455;4.6355,.277,-1.6373;4.0098,.5294,-2.3244;4.2643,.6773,-.8231;3.2818,-.5461,2.8432;3.3865,.1027,2.12;3.4699,-1.4059,2.4134;-3.9297,1.819,1.5245;-3.385,1.7721,2.3444;-4.0143,.9041,1.2354;-.0795,2.059,1.8939;-.6654,2.1098,1.1087;.1742,1.1172,1.9772;.5081,-2.9892,1.0687;.7802,-2.7961,.1438;-.407,-3.28,1.0009;1.1331,.277,-.7545;.2713,.4391,-.3566;1.2015,.9013,-1.535;1.3437,1.9186,-2.7675;.6706,1.5399,-3.3787;.936,2.7109,-2.3593;-2.2764,1.7613,3.6873;-1.4866,2.0083,3.1736;-2.1366,.8063,3.857;3.3186,1.1226,.6191;2.4979,.7534,.2225;3.0811,2.0568,.7735;.5909,-.6084,2.4649;1.542,-.5793,2.7231;.5184,-1.4016,1.8912;1.9911,3.5476,.9371;1.2629,3.0397,1.3641;2.212,4.2511,1.5555;-1.6665,-.922,3.9727;-2.2439,-1.3234,3.3157;-.804,-.8387,3.5123;-.5339,.7173,-4.3261;-.4378,-.2294,-4.0967;-1.3034,.9934,-3.7942; 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 1676 RIJ-ON(X) (HFX calculated with O(N)) on functions 1676 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 242 Dim 457 ENuc 3368.2081084268 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 2.065e-02 Time for diagonalization 0.054 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.067 sec Total time needed 0.123 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 403.79360959999985 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28;31;34;37;40;43;46;49;52;55;58;61;64/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;;;;;;;;;;;;;;;;;;;;/rA:66nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;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;;s64;s64;/rC:-2.8181,-1.6032,-.3423;-1.756,-.8742,.2073;-2.6525,-2.9641,-.0226;-4.0262,-1.1604,.2415;-2.8124,-1.3829,-1.7797;-3.5701,-1.7876,-2.2158;-2.0555,2.0149,-.9619;2.2744,-2.4224,-1.4694;3.8616,-2.7264,.5961;.3197,4.0612,-1.3124;.9573,3.993,-.5792;-.5504,-1.9706,-3.5202;.1717,-2.1403,-2.8879;-.4949,3.6933,-.9382;-1.3282,-1.8417,-2.9533;1.305,-2.2891,-1.4441;1.2119,-1.3308,-1.2263;-1.8797,2.5335,-.1517;-2.6636,2.375,.4202;3.6811,-2.9678,1.5257;2.7647,-3.2648,1.5174;4.0552,-2.3209,-1.1588;4.6439,-2.8739,-1.6816;4.3091,-1.3871,-1.3567;-2.5647,1.2259,-2.4899;-3.4279,1.5619,-2.7523;-2.7126,.2846,-2.2455;4.6355,.277,-1.6373;4.0098,.5294,-2.3244;4.2643,.6773,-.8231;3.2818,-.5461,2.8432;3.3865,.1027,2.12;3.4699,-1.4059,2.4134;-3.9297,1.819,1.5245;-3.385,1.7721,2.3444;-4.0143,.9041,1.2354;-.0795,2.059,1.8939;-.6654,2.1098,1.1087;.1742,1.1172,1.9772;.5081,-2.9892,1.0687;.7802,-2.7961,.1438;-.407,-3.28,1.0009;1.1331,.277,-.7545;.2713,.4391,-.3566;1.2015,.9013,-1.535;1.3437,1.9186,-2.7675;.6706,1.5399,-3.3787;.936,2.7109,-2.3593;-2.2764,1.7613,3.6873;-1.4866,2.0083,3.1736;-2.1366,.8063,3.857;3.3186,1.1226,.6191;2.4979,.7534,.2225;3.0811,2.0568,.7735;.5909,-.6084,2.4649;1.542,-.5793,2.7231;.5184,-1.4016,1.8912;1.9911,3.5476,.9371;1.2629,3.0397,1.3641;2.212,4.2511,1.5555;-1.6665,-.922,3.9727;-2.2439,-1.3234,3.3157;-.804,-.8387,3.5123;-.5339,.7173,-4.3261;-.4378,-.2294,-4.0967;-1.3034,.9934,-3.7942; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 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 4672 GEPOL Volume 2741.1923 GEPOL Surface-area 2011.1021 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 1.5s) Overall time for CPCM initialization 1.7s -1925.64901768 3368.20810843 -5293.85712610 -9408.53956086 4114.68243476 -0.17364474 -3839.20671945 1913.55770177 2.00631876 121.000006142062 121.000006142062 242.000012284123 -124.344454048272 -10.903183723943 -135.247637772214 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.2984 -681.2901 -681.2196 -530.3931 -530.3282 -530.3103 -530.2961 -530.1530 -530.1525 -530.1161 -530.0880 -530.0715 -529.9995 -529.9912 -529.9779 -529.9336 -529.9292 -529.9137 -529.8471 -529.7918 -529.7909 -529.7596 -529.7345 -529.6889 -191.6544 -35.2270 -33.9469 -33.8747 -30.6366 -30.4646 -30.4128 -30.3654 -30.2945 -30.1536 -30.1421 -30.0329 -29.9966 -29.9500 -29.9170 -29.8836 -29.7702 -29.7377 -29.6879 -29.6290 -29.5680 -29.4326 -29.3555 -29.3042 -29.2577 -17.0220 -16.2712 -16.2642 -16.2299 -16.1390 -16.1140 -16.0131 -15.9605 -15.9300 -15.8972 -15.8943 -15.7835 -15.7531 -15.7389 -15.6562 -15.6141 -15.5939 -15.5391 -15.4956 -15.4753 -15.4466 -15.3616 -14.8526 -14.7245 -13.5762 -13.3540 -13.1723 -13.1621 -12.9411 -12.8547 -12.7948 -12.7329 -12.6171 -12.4632 -12.4142 -12.3563 -12.3044 -12.2464 -12.1843 -12.1026 -12.0846 -11.9932 -11.8796 -11.7952 -11.7490 -11.6395 -11.5969 -11.4967 -11.2960 -11.1904 -10.7967 -10.1972 -10.1784 -10.1499 -10.1199 -10.0513 -10.0236 -10.0100 -9.9501 -9.9366 -9.9291 -9.9038 -9.8721 -9.8582 -9.8388 -9.8114 -9.7777 -9.7236 -9.7103 -9.6532 -9.6392 -9.5889 2.1123 3.2131 3.3150 3.5320 4.1887 4.4633 4.5220 4.8288 4.8690 5.1434 5.3388 5.5018 5.6670 6.1697 6.3432 6.5570 6.6854 7.1877 7.4823 7.4885 7.8970 7.9853 8.1060 8.3589 8.5612 8.6910 8.7208 8.8675 8.9007 9.1161 9.1996 9.2525 9.3603 9.4381 9.5828 9.7088 9.8072 9.8262 9.9116 9.9662 10.0249 10.0670 10.2548 10.4925 11.4018 13.1565 13.5657 13.9955 15.5034 21.5187 21.8753 22.1618 22.3755 22.6776 22.8528 22.9169 23.0121 23.1182 23.2710 23.5109 23.5528 23.8097 23.8947 24.2475 24.4032 24.5257 24.6516 24.8276 25.0646 25.1186 25.3793 25.4746 25.5496 25.6660 25.7760 25.9767 26.0672 26.2500 26.3547 26.4694 26.6111 26.6874 26.7086 26.9117 26.9725 27.0315 27.1220 27.5967 27.6971 27.7965 27.9257 28.0295 28.1966 28.3102 28.4153 28.5869 28.7642 28.8185 28.9712 29.2587 29.2743 29.4886 29.5856 29.7516 29.9614 30.0911 30.2853 30.4038 30.5596 30.6605 30.7948 30.8702 31.0455 31.1976 31.3096 31.4027 31.4492 31.6163 31.6812 31.8298 31.9525 32.1212 32.2238 32.2965 32.5786 32.6753 32.7366 32.9331 33.0068 33.0822 33.2695 33.3033 33.5392 33.6181 33.6582 33.8287 33.9159 34.2047 34.2691 34.3931 34.4941 34.7104 35.0188 35.3915 35.4934 35.6241 36.1933 36.2876 36.5341 36.8144 36.9506 37.4792 37.6552 37.8188 37.9137 38.3405 38.6363 38.8996 39.1839 39.5370 39.7486 39.9564 40.2739 40.3154 40.5248 40.9589 41.1618 41.9333 42.2817 42.9145 46.0360 46.3955 46.7343 46.9654 47.3943 47.5135 47.6183 48.0272 48.0667 48.1185 48.1648 48.1913 48.2282 48.2679 48.2862 48.3510 48.3613 48.3784 48.4175 48.4190 48.4678 48.4862 48.4980 48.5260 48.5346 48.5642 48.5773 48.6373 48.6715 48.7033 48.7484 48.7792 48.8124 48.8335 48.8759 48.8856 48.9248 48.9483 48.9824 49.0096 49.0606 49.0775 49.0914 49.1170 49.1347 49.2097 49.2698 49.3006 49.3743 49.4063 49.4851 49.5262 49.5794 49.6395 49.8119 49.8815 49.9978 50.2686 50.5540 50.8095 51.0314 51.2112 51.4192 51.4458 51.6147 51.8154 52.0338 52.2569 52.6727 52.8770 53.0995 53.3225 53.4016 53.5098 53.6354 53.7698 53.9407 54.1957 54.4638 54.6278 54.7135 54.7938 54.9595 55.3344 55.5794 55.6308 56.6324 56.8974 57.1376 57.6240 57.9790 63.7310 66.3461 67.2429 67.7654 67.8606 68.1226 68.1783 68.3773 68.5923 68.7245 69.1075 69.2924 69.4197 69.5045 69.6703 69.9926 70.2681 70.3796 70.5507 71.0384 71.7514 71.8243 71.8666 72.1285 72.2473 73.3689 73.7100 73.8834 74.0168 74.2550 74.3794 74.5750 74.6140 74.7288 74.8363 74.9194 75.0514 75.1215 75.1844 75.2668 75.3821 75.7988 75.9405 75.9510 76.7976 77.3678 84.8541 87.5774 89.1945 89.2616 271.0595 687.1326 688.5766 688.8473 689.7511 690.6494 691.5693 691.9631 692.9418 693.1263 694.1121 694.3785 694.7045 695.1450 695.2461 695.6345 696.0175 696.3985 696.7134 696.8447 697.4645 698.2409 890.7195 891.1555 899.4119 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 B F F F O 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 0.686270 -0.416869 -0.416824 -0.420726 -0.760049 0.476839 0.463217 0.462785 0.459574 -0.929925 0.451213 -0.942279 0.452094 0.453030 0.454699 -0.937412 0.471657 -0.950960 0.456672 -0.919415 0.449389 -0.897369 0.469932 0.469891 -0.897192 0.469684 0.490104 -0.907173 0.457296 0.462963 -0.949512 0.451659 0.446407 -0.927520 0.453693 0.449999 -0.931275 0.467729 0.466567 -0.915517 0.462577 0.460073 -0.911893 0.461291 0.474087 -0.952577 0.455263 0.450869 -0.942529 0.447320 0.448026 -0.925442 0.466810 0.461528 -0.942296 0.456990 0.458998 -0.897914 0.470486 0.467898 -0.916342 0.459436 0.461117 -0.945606 0.445378 0.453105 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 B F F F O 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 4.3137 9.4169 9.4168 9.4207 8.7600 0.5232 0.5368 0.5372 0.5404 8.9299 0.5488 8.9423 0.5479 0.5470 0.5453 8.9374 0.5283 8.9510 0.5433 8.9194 0.5506 8.8974 0.5301 0.5301 8.8972 0.5303 0.5099 8.9072 0.5427 0.5370 8.9495 0.5483 0.5536 8.9275 0.5463 0.5500 8.9313 0.5323 0.5334 8.9155 0.5374 0.5399 8.9119 0.5387 0.5259 8.9526 0.5447 0.5491 8.9425 0.5527 0.5520 8.9254 0.5332 0.5385 8.9423 0.5430 0.5410 8.8979 0.5295 0.5321 8.9163 0.5406 0.5389 8.9456 0.5546 0.5469 5.0000 9.0000 9.0000 9.0000 8.0000 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 0.6863 -0.4169 -0.4168 -0.4207 -0.7600 0.4768 0.4632 0.4628 0.4596 -0.9299 0.4512 -0.9423 0.4521 0.4530 0.4547 -0.9374 0.4717 -0.9510 0.4567 -0.9194 0.4494 -0.8974 0.4699 0.4699 -0.8972 0.4697 0.4901 -0.9072 0.4573 0.4630 -0.9495 0.4517 0.4464 -0.9275 0.4537 0.4500 -0.9313 0.4677 0.4666 -0.9155 0.4626 0.4601 -0.9119 0.4613 0.4741 -0.9526 0.4553 0.4509 -0.9425 0.4473 0.4480 -0.9254 0.4668 0.4615 -0.9423 0.4570 0.4590 -0.8979 0.4705 0.4679 -0.9163 0.4594 0.4611 -0.9456 0.4454 0.4531 3.6863 0.9778 0.9798 0.9782 1.8974 0.7527 0.8084 0.8091 0.8121 1.6092 0.8181 1.5942 0.8196 0.8100 0.8103 1.6541 0.7973 1.6157 0.8194 1.6187 0.7991 1.6903 0.7639 0.8054 1.6959 0.7648 0.7786 1.6412 0.7796 0.8094 1.5931 0.8192 0.8276 1.6095 0.8241 0.8003 1.6560 0.8056 0.8071 1.6416 0.8119 0.7842 1.6788 0.7916 0.8053 1.5957 0.8232 0.8238 1.5991 0.8207 0.8270 1.6677 0.8036 0.8092 1.6409 0.8216 0.8171 1.6867 0.8012 0.7666 1.6248 0.7743 0.8131 1.5956 0.8289 0.8157 3.6863 0.9778 0.9798 0.9782 1.8974 0.7527 0.8084 0.8091 0.8121 1.6092 0.8181 1.5942 0.8196 0.8100 0.8103 1.6541 0.7973 1.6157 0.8194 1.6187 0.7991 1.6903 0.7639 0.8054 1.6959 0.7648 0.7786 1.6412 0.7796 0.8094 1.5931 0.8192 0.8276 1.6095 0.8241 0.8003 1.6560 0.8056 0.8071 1.6416 0.8119 0.7842 1.6788 0.7916 0.8053 1.5957 0.8232 0.8238 1.5991 0.8207 0.8270 1.6677 0.8036 0.8092 1.6409 0.8216 0.8171 1.6867 0.8012 0.7666 1.6248 0.7743 0.8131 1.5956 0.8289 0.8157 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9004 0.9234 0.9005 0.8733 0.7438 0.1388 0.6717 0.1316 0.6772 0.1292 0.6845 0.1265 0.7000 0.7199 0.1481 0.1190 0.6956 0.7081 0.1429 0.1243 0.6368 0.1578 0.1527 0.6559 0.1384 0.1587 0.7547 0.1444 0.7622 0.6340 0.1687 0.7629 0.6293 0.1209 0.7702 0.6696 0.1408 0.6891 0.6836 0.1732 0.1294 0.6563 0.7528 0.1680 0.6551 0.6682 0.1168 0.1498 0.1279 0.6505 0.7548 0.1463 0.7374 0.5875 0.1394 0.2096 0.6544 0.6741 0.1674 0.7034 0.6794 0.1485 0.6530 0.6852 0.1230 0.6462 0.6599 0.1408 0.6436 0.7650 0.7725 0.6690 0.6872 0.6938 0 1 0 2 0 3 0 4 4 5 4 26 6 17 6 24 7 15 7 21 8 19 8 21 9 10 9 13 9 47 10 57 11 12 11 14 11 64 12 15 15 16 15 40 16 42 17 18 17 37 18 33 19 20 19 32 21 22 21 23 23 27 24 25 24 26 24 65 27 28 27 29 29 51 30 31 30 32 30 55 31 51 33 34 33 35 34 48 36 37 36 38 36 49 36 58 38 54 39 40 39 41 39 56 42 43 42 44 42 52 44 45 45 46 45 47 46 63 48 49 48 50 50 60 51 52 51 53 53 57 54 55 54 56 54 62 57 58 57 59 60 61 60 62 63 64 63 65 -0.034448198 -1925.448114144208 27.56833 -27.05113 0.51720 15.80062 -15.90314 -0.10252 -1.76815 -0.57051 -2.33866 2.39736 6.09361 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 63 64 65 B F F F O 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 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 403.79360959999985 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28;31;34;37;40;43;46;49;52;55;58;61;64/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;;;;;;;;;;;;;;;;;;;;/rA:66nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;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;;s64;s64;/rC:-2.8184,-1.6032,-.3413;-1.7571,-.875,.2108;-2.6537,-2.9644,-.0222;-4.0275,-1.1604,.2405;-2.8105,-1.382,-1.7786;-3.5674,-1.7867,-2.2159;-2.0564,2.0147,-.9615;2.2742,-2.4236,-1.468;3.8623,-2.7288,.5965;.3187,4.0618,-1.3123;.9571,3.9934,-.5798;-.5499,-1.9695,-3.5207;.1727,-2.1395,-2.889;-.4952,3.6927,-.9376;-1.3271,-1.8413,-2.9531;1.3049,-2.289,-1.4442;1.2128,-1.3303,-1.2275;-1.8803,2.5337,-.1516;-2.6633,2.3743,.4212;3.6807,-2.9671,1.5267;2.7643,-3.2641,1.5183;4.0549,-2.3214,-1.1581;4.6434,-2.875,-1.6805;4.3095,-1.3878,-1.356;-2.5646,1.2268,-2.4898;-3.4283,1.562,-2.7516;-2.7112,.2848,-2.2472;4.6356,.2762,-1.6373;4.0103,.5269,-2.3253;4.2635,.6776,-.8241;3.2819,-.545,2.843;3.3873,.1023,2.1185;3.4696,-1.4058,2.4149;-3.9299,1.8183,1.5254;-3.3842,1.7696,2.3444;-4.0145,.904,1.2344;-.0792,2.0591,1.8935;-.6657,2.1098,1.1088;.1741,1.1171,1.977;.508,-2.9886,1.0685;.7798,-2.796,.1435;-.4068,-3.2805,1.0011;1.1328,.2771,-.755;.2711,.4379,-.3566;1.2005,.9022,-1.5349;1.3432,1.9193,-2.7674;.6699,1.5412,-3.3789;.9357,2.7115,-2.3589;-2.2762,1.7611,3.6875;-1.4876,2.0084,3.1722;-2.1353,.8063,3.8576;3.3184,1.1228,.6185;2.4976,.7537,.222;3.0812,2.0571,.7728;.5911,-.6083,2.4647;1.5421,-.5794,2.7231;.5185,-1.4013,1.8909;1.9908,3.5482,.9363;1.2643,3.0384,1.364;2.2119,4.251,1.5553;-1.6663,-.9227,3.9729;-2.244,-1.3228,3.3155;-.8042,-.8382,3.5122;-.5342,.7184,-4.3265;-.4367,-.2282,-4.0971;-1.3045,.9931,-3.795; 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 1676 RIJ-ON(X) (HFX calculated with O(N)) on functions 1676 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 242 Dim 457 ENuc 3368.1586670464 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 2.067e-02 Time for diagonalization 0.054 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.059 sec Total time needed 0.114 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 403.79360959999985 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28;31;34;37;40;43;46;49;52;55;58;61;64/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;;;;;;;;;;;;;;;;;;;;/rA:66nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;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;;s64;s64;/rC:-2.8184,-1.6032,-.3413;-1.7571,-.875,.2108;-2.6537,-2.9644,-.0222;-4.0275,-1.1604,.2405;-2.8105,-1.382,-1.7786;-3.5674,-1.7867,-2.2159;-2.0564,2.0147,-.9615;2.2742,-2.4236,-1.468;3.8623,-2.7288,.5965;.3187,4.0618,-1.3123;.9571,3.9934,-.5798;-.5499,-1.9695,-3.5207;.1727,-2.1395,-2.889;-.4952,3.6927,-.9376;-1.3271,-1.8413,-2.9531;1.3049,-2.289,-1.4442;1.2128,-1.3303,-1.2275;-1.8803,2.5337,-.1516;-2.6633,2.3743,.4212;3.6807,-2.9671,1.5267;2.7643,-3.2641,1.5183;4.0549,-2.3214,-1.1581;4.6434,-2.875,-1.6805;4.3095,-1.3878,-1.356;-2.5646,1.2268,-2.4898;-3.4283,1.562,-2.7516;-2.7112,.2848,-2.2472;4.6356,.2762,-1.6373;4.0103,.5269,-2.3253;4.2635,.6776,-.8241;3.2819,-.545,2.843;3.3873,.1023,2.1185;3.4696,-1.4058,2.4149;-3.9299,1.8183,1.5254;-3.3842,1.7696,2.3444;-4.0145,.904,1.2344;-.0792,2.0591,1.8935;-.6657,2.1098,1.1088;.1741,1.1171,1.977;.508,-2.9886,1.0685;.7798,-2.796,.1435;-.4068,-3.2805,1.0011;1.1328,.2771,-.755;.2711,.4379,-.3566;1.2005,.9022,-1.5349;1.3432,1.9193,-2.7674;.6699,1.5412,-3.3789;.9357,2.7115,-2.3589;-2.2762,1.7611,3.6875;-1.4876,2.0084,3.1722;-2.1353,.8063,3.8576;3.3184,1.1228,.6185;2.4976,.7537,.222;3.0812,2.0571,.7728;.5911,-.6083,2.4647;1.5421,-.5794,2.7231;.5185,-1.4013,1.8909;1.9908,3.5482,.9363;1.2643,3.0384,1.364;2.2119,4.251,1.5553;-1.6663,-.9227,3.9729;-2.244,-1.3228,3.3155;-.8042,-.8382,3.5122;-.5342,.7184,-4.3265;-.4367,-.2282,-4.0971;-1.3045,.9931,-3.795; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 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 4676 GEPOL Volume 2741.2501 GEPOL Surface-area 2011.1994 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.4s) Overall time for CPCM initialization 1.5s -1925.64897602 3368.15866705 -5293.80764307 -9408.43517702 4114.62753395 -0.17371908 -3839.20650762 1913.55753160 2.00631883 121.000006881147 121.000006881147 242.000013762293 -124.344517108377 -10.903186163322 -135.247703271698 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.2984 -681.2879 -681.2178 -530.3925 -530.3280 -530.3112 -530.2952 -530.1552 -530.1524 -530.1177 -530.0898 -530.0735 -530.0008 -529.9906 -529.9762 -529.9333 -529.9271 -529.9142 -529.8460 -529.7914 -529.7895 -529.7589 -529.7333 -529.6882 -191.6539 -35.2261 -33.9462 -33.8736 -30.6367 -30.4647 -30.4127 -30.3656 -30.2948 -30.1538 -30.1422 -30.0329 -29.9969 -29.9503 -29.9171 -29.8837 -29.7702 -29.7378 -29.6880 -29.6293 -29.5679 -29.4323 -29.3553 -29.3041 -29.2575 -17.0216 -16.2706 -16.2643 -16.2300 -16.1396 -16.1140 -16.0124 -15.9611 -15.9302 -15.8978 -15.8946 -15.7835 -15.7538 -15.7387 -15.6567 -15.6136 -15.5938 -15.5388 -15.4953 -15.4747 -15.4461 -15.3616 -14.8520 -14.7239 -13.5764 -13.3536 -13.1718 -13.1616 -12.9414 -12.8545 -12.7941 -12.7321 -12.6171 -12.4628 -12.4140 -12.3562 -12.3042 -12.2464 -12.1846 -12.1031 -12.0846 -11.9936 -11.8795 -11.7956 -11.7486 -11.6392 -11.5968 -11.4968 -11.2954 -11.1897 -10.7967 -10.1976 -10.1785 -10.1504 -10.1192 -10.0519 -10.0241 -10.0101 -9.9495 -9.9367 -9.9288 -9.9043 -9.8720 -9.8577 -9.8385 -9.8114 -9.7778 -9.7233 -9.7103 -9.6543 -9.6392 -9.5885 2.1122 3.2132 3.3157 3.5318 4.1886 4.4632 4.5222 4.8294 4.8694 5.1433 5.3391 5.5019 5.6661 6.1695 6.3436 6.5571 6.6851 7.1877 7.4823 7.4887 7.8968 7.9854 8.1075 8.3581 8.5608 8.6900 8.7213 8.8687 8.9004 9.1161 9.2000 9.2523 9.3604 9.4372 9.5831 9.7087 9.8077 9.8252 9.9117 9.9665 10.0250 10.0692 10.2553 10.4925 11.3950 13.1572 13.5657 13.9967 15.5024 21.5197 21.8758 22.1621 22.3754 22.6773 22.8534 22.9163 23.0110 23.1183 23.2707 23.5123 23.5522 23.8098 23.8944 24.2463 24.4033 24.5262 24.6527 24.8268 25.0652 25.1190 25.3824 25.4747 25.5500 25.6670 25.7756 25.9779 26.0670 26.2501 26.3547 26.4701 26.6100 26.6868 26.7094 26.9112 26.9721 27.0334 27.1223 27.5963 27.6969 27.7968 27.9260 28.0287 28.1972 28.3096 28.4144 28.5864 28.7661 28.8176 28.9719 29.2581 29.2743 29.4869 29.5864 29.7529 29.9619 30.0910 30.2857 30.4016 30.5587 30.6618 30.7965 30.8711 31.0458 31.1978 31.3103 31.4051 31.4507 31.6171 31.6811 31.8308 31.9536 32.1237 32.2275 32.2962 32.5805 32.6753 32.7375 32.9346 33.0054 33.0825 33.2721 33.3026 33.5364 33.6174 33.6598 33.8276 33.9150 34.2016 34.2686 34.3921 34.4903 34.7094 35.0183 35.3920 35.4963 35.6280 36.1924 36.2860 36.5340 36.8151 36.9522 37.4766 37.6569 37.8168 37.9159 38.3406 38.6418 38.9005 39.1857 39.5391 39.7499 39.9521 40.2740 40.3132 40.5240 40.9582 41.1628 41.9384 42.2812 42.9264 46.0318 46.3944 46.7364 46.9667 47.3945 47.5131 47.6180 48.0258 48.0666 48.1190 48.1650 48.1910 48.2286 48.2673 48.2858 48.3509 48.3617 48.3782 48.4168 48.4199 48.4679 48.4863 48.4974 48.5263 48.5347 48.5652 48.5771 48.6379 48.6720 48.7026 48.7494 48.7798 48.8118 48.8336 48.8767 48.8857 48.9256 48.9480 48.9825 49.0093 49.0611 49.0778 49.0915 49.1167 49.1352 49.2089 49.2686 49.3009 49.3750 49.4064 49.4858 49.5256 49.5758 49.6391 49.8119 49.8821 49.9973 50.2681 50.5527 50.8064 51.0305 51.2084 51.4212 51.4444 51.6172 51.8129 52.0297 52.2554 52.6723 52.8734 53.0985 53.3201 53.4020 53.5106 53.6352 53.7669 53.9411 54.1949 54.4650 54.6273 54.7137 54.7945 54.9606 55.3362 55.5799 55.6304 56.6283 56.8922 57.1360 57.6270 57.9807 63.7308 66.3446 67.2434 67.7683 67.8623 68.1253 68.1805 68.3826 68.5988 68.7223 69.1037 69.2914 69.4197 69.5056 69.6710 69.9944 70.2639 70.3796 70.5522 71.0379 71.7531 71.8241 71.8674 72.1337 72.2489 73.3682 73.7198 73.8807 74.0167 74.2530 74.3774 74.5739 74.6153 74.7280 74.8336 74.9192 75.0481 75.1214 75.1841 75.2730 75.3819 75.7972 75.9379 75.9546 76.7962 77.3662 84.8594 87.5763 89.1909 89.2631 271.0616 687.1318 688.5755 688.8448 689.7509 690.6495 691.5706 691.9635 692.9435 693.1273 694.1146 694.3786 694.7026 695.1428 695.2486 695.6387 696.0182 696.3982 696.7143 696.8449 697.4659 698.2413 890.7200 891.1543 899.4094 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 B F F F O 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 0.686281 -0.416863 -0.416852 -0.420779 -0.760005 0.476850 0.463237 0.462792 0.459568 -0.929980 0.451212 -0.942251 0.452091 0.453039 0.454665 -0.937416 0.471639 -0.950995 0.456659 -0.919415 0.449387 -0.897368 0.469929 0.469901 -0.897145 0.469694 0.490045 -0.907176 0.457309 0.462984 -0.949546 0.451663 0.446412 -0.927521 0.453687 0.449984 -0.931260 0.467715 0.466571 -0.915506 0.462588 0.460085 -0.911876 0.461289 0.474095 -0.952579 0.455258 0.450855 -0.942493 0.447317 0.448020 -0.925397 0.466830 0.461531 -0.942314 0.456985 0.459012 -0.897926 0.470477 0.467894 -0.916364 0.459429 0.461124 -0.945566 0.445384 0.453104 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 B F F F O 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 4.3137 9.4169 9.4169 9.4208 8.7600 0.5231 0.5368 0.5372 0.5404 8.9300 0.5488 8.9423 0.5479 0.5470 0.5453 8.9374 0.5284 8.9510 0.5433 8.9194 0.5506 8.8974 0.5301 0.5301 8.8971 0.5303 0.5100 8.9072 0.5427 0.5370 8.9495 0.5483 0.5536 8.9275 0.5463 0.5500 8.9313 0.5323 0.5334 8.9155 0.5374 0.5399 8.9119 0.5387 0.5259 8.9526 0.5447 0.5491 8.9425 0.5527 0.5520 8.9254 0.5332 0.5385 8.9423 0.5430 0.5410 8.8979 0.5295 0.5321 8.9164 0.5406 0.5389 8.9456 0.5546 0.5469 5.0000 9.0000 9.0000 9.0000 8.0000 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 0.6863 -0.4169 -0.4169 -0.4208 -0.7600 0.4769 0.4632 0.4628 0.4596 -0.9300 0.4512 -0.9423 0.4521 0.4530 0.4547 -0.9374 0.4716 -0.9510 0.4567 -0.9194 0.4494 -0.8974 0.4699 0.4699 -0.8971 0.4697 0.4900 -0.9072 0.4573 0.4630 -0.9495 0.4517 0.4464 -0.9275 0.4537 0.4500 -0.9313 0.4677 0.4666 -0.9155 0.4626 0.4601 -0.9119 0.4613 0.4741 -0.9526 0.4553 0.4509 -0.9425 0.4473 0.4480 -0.9254 0.4668 0.4615 -0.9423 0.4570 0.4590 -0.8979 0.4705 0.4679 -0.9164 0.4594 0.4611 -0.9456 0.4454 0.4531 3.6863 0.9778 0.9798 0.9782 1.8975 0.7526 0.8084 0.8091 0.8121 1.6092 0.8181 1.5942 0.8196 0.8100 0.8103 1.6541 0.7973 1.6156 0.8194 1.6187 0.7991 1.6903 0.7639 0.8053 1.6960 0.7648 0.7786 1.6412 0.7796 0.8094 1.5931 0.8192 0.8276 1.6095 0.8241 0.8003 1.6560 0.8056 0.8071 1.6416 0.8118 0.7842 1.6788 0.7916 0.8053 1.5957 0.8232 0.8238 1.5992 0.8207 0.8270 1.6677 0.8036 0.8092 1.6409 0.8216 0.8171 1.6866 0.8012 0.7667 1.6247 0.7744 0.8131 1.5957 0.8289 0.8157 3.6863 0.9778 0.9798 0.9782 1.8975 0.7526 0.8084 0.8091 0.8121 1.6092 0.8181 1.5942 0.8196 0.8100 0.8103 1.6541 0.7973 1.6156 0.8194 1.6187 0.7991 1.6903 0.7639 0.8053 1.6960 0.7648 0.7786 1.6412 0.7796 0.8094 1.5931 0.8192 0.8276 1.6095 0.8241 0.8003 1.6560 0.8056 0.8071 1.6416 0.8118 0.7842 1.6788 0.7916 0.8053 1.5957 0.8232 0.8238 1.5992 0.8207 0.8270 1.6677 0.8036 0.8092 1.6409 0.8216 0.8171 1.6866 0.8012 0.7667 1.6247 0.7744 0.8131 1.5957 0.8289 0.8157 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9004 0.9234 0.9004 0.8734 0.7438 0.1388 0.6716 0.1317 0.6772 0.1292 0.6845 0.1265 0.7000 0.7198 0.1481 0.1191 0.6956 0.7082 0.1429 0.1243 0.6369 0.1578 0.1527 0.6559 0.1383 0.1587 0.7547 0.1444 0.7622 0.6340 0.1687 0.7629 0.6294 0.1209 0.7702 0.6696 0.1408 0.6891 0.6835 0.1732 0.1294 0.6562 0.7528 0.1680 0.6551 0.6682 0.1168 0.1498 0.1279 0.6505 0.7548 0.1463 0.7374 0.5875 0.1393 0.2096 0.6544 0.6741 0.1674 0.7034 0.6794 0.1485 0.6530 0.6852 0.1230 0.6462 0.6598 0.1408 0.6436 0.7650 0.7725 0.6690 0.6873 0.6938 0 1 0 2 0 3 0 4 4 5 4 26 6 17 6 24 7 15 7 21 8 19 8 21 9 10 9 13 9 47 10 57 11 12 11 14 11 64 12 15 15 16 15 40 16 42 17 18 17 37 18 33 19 20 19 32 21 22 21 23 23 27 24 25 24 26 24 65 27 28 27 29 29 51 30 31 30 32 30 55 31 51 33 34 33 35 34 48 36 37 36 38 36 49 36 58 38 54 39 40 39 41 39 56 42 43 42 44 42 52 44 45 45 46 45 47 46 63 48 49 48 50 50 60 51 52 51 53 53 57 54 55 54 56 54 62 57 58 57 59 60 61 60 62 63 64 63 65 -0.034448237 -1925.448081256733 27.58268 -27.05667 0.52601 15.79127 -15.90762 -0.11635 -1.78147 -0.56304 -2.34450 2.40560 6.11455 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 63 64 65 B F F F O 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 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 403.79360959999985 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28;31;34;37;40;43;46;49;52;55;58;61;64/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;;;;;;;;;;;;;;;;;;;;/rA:66nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;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;;s64;s64;/rC:-2.8182,-1.6031,-.3408;-1.7568,-.8753,.2115;-2.6538,-2.9643,-.0217;-4.0273,-1.1599,.2407;-2.8099,-1.3817,-1.7781;-3.5667,-1.7864,-2.2156;-2.0564,2.0151,-.962;2.2744,-2.4227,-1.4684;3.8616,-2.7273,.5972;.3184,4.0618,-1.312;.9565,3.9936,-.5792;-.5493,-1.9691,-3.521;.1731,-2.1391,-2.8891;-.4957,3.693,-.9375;-1.3266,-1.8406,-2.9536;1.305,-2.2892,-1.4442;1.2118,-1.3308,-1.2266;-1.8804,2.5334,-.1517;-2.6637,2.374,.4207;3.6809,-2.968,1.527;2.7641,-3.2641,1.5189;4.0549,-2.322,-1.1575;4.6433,-2.8759,-1.6797;4.3094,-1.3884,-1.356;-2.5644,1.2268,-2.4902;-3.4281,1.5622,-2.7519;-2.7113,.2854,-2.2457;4.6356,.2754,-1.6377;4.01,.5265,-2.3253;4.264,.6765,-.8241;3.282,-.5453,2.8429;3.3865,.103,2.1191;3.4703,-1.4054,2.4137;-3.93,1.8174,1.5247;-3.3851,1.7708,2.3444;-4.0138,.9024,1.2356;-.0793,2.0589,1.8934;-.6656,2.1095,1.1085;.1745,1.117,1.9768;.5082,-2.9888,1.0684;.7799,-2.7959,.1434;-.4068,-3.2801,1.0011;1.1326,.2771,-.7552;.2708,.4384,-.3571;1.2007,.9017,-1.5355;1.3429,1.9197,-2.7674;.6698,1.5415,-3.3791;.935,2.7117,-2.3588;-2.2763,1.761,3.6869;-1.4869,2.0081,3.1727;-2.1361,.806,3.8568;3.3184,1.1224,.6182;2.4976,.7536,.2217;3.0815,2.0568,.7724;.5912,-.6083,2.4646;1.5422,-.5791,2.7229;.5187,-1.4015,1.8909;1.991,3.5477,.9363;1.263,3.0396,1.3634;2.2122,4.2511,1.5548;-1.6663,-.9224,3.9729;-2.244,-1.3234,3.3161;-.804,-.8389,3.5122;-.5341,.7189,-4.327;-.437,-.2278,-4.0977;-1.304,.9941,-3.7952; 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 1676 RIJ-ON(X) (HFX calculated with O(N)) on functions 1676 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 242 Dim 457 ENuc 3368.2007818650 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 2.067e-02 Time for diagonalization 0.053 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.049 sec Total time needed 0.104 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 403.79360959999985 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28;31;34;37;40;43;46;49;52;55;58;61;64/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;;;;;;;;;;;;;;;;;;;;/rA:66nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;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;;s64;s64;/rC:-2.8182,-1.6031,-.3408;-1.7568,-.8753,.2115;-2.6538,-2.9643,-.0217;-4.0273,-1.1599,.2407;-2.8099,-1.3817,-1.7781;-3.5667,-1.7864,-2.2156;-2.0564,2.0151,-.962;2.2744,-2.4227,-1.4684;3.8616,-2.7273,.5972;.3184,4.0618,-1.312;.9565,3.9936,-.5792;-.5493,-1.9691,-3.521;.1731,-2.1391,-2.8891;-.4957,3.693,-.9375;-1.3266,-1.8406,-2.9536;1.305,-2.2892,-1.4442;1.2118,-1.3308,-1.2266;-1.8804,2.5334,-.1517;-2.6637,2.374,.4207;3.6809,-2.968,1.527;2.7641,-3.2641,1.5189;4.0549,-2.322,-1.1575;4.6433,-2.8759,-1.6797;4.3094,-1.3884,-1.356;-2.5644,1.2268,-2.4902;-3.4281,1.5622,-2.7519;-2.7113,.2854,-2.2457;4.6356,.2754,-1.6377;4.01,.5265,-2.3253;4.264,.6765,-.8241;3.282,-.5453,2.8429;3.3865,.103,2.1191;3.4703,-1.4054,2.4137;-3.93,1.8174,1.5247;-3.3851,1.7708,2.3444;-4.0138,.9024,1.2356;-.0793,2.0589,1.8934;-.6656,2.1095,1.1085;.1745,1.117,1.9768;.5082,-2.9888,1.0684;.7799,-2.7959,.1434;-.4068,-3.2801,1.0011;1.1326,.2771,-.7552;.2708,.4384,-.3571;1.2007,.9017,-1.5355;1.3429,1.9197,-2.7674;.6698,1.5415,-3.3791;.935,2.7117,-2.3588;-2.2763,1.761,3.6869;-1.4869,2.0081,3.1727;-2.1361,.806,3.8568;3.3184,1.1224,.6182;2.4976,.7536,.2217;3.0815,2.0568,.7724;.5912,-.6083,2.4646;1.5422,-.5791,2.7229;.5187,-1.4015,1.8909;1.991,3.5477,.9363;1.263,3.0396,1.3634;2.2122,4.2511,1.5548;-1.6663,-.9224,3.9729;-2.244,-1.3234,3.3161;-.804,-.8389,3.5122;-.5341,.7189,-4.327;-.437,-.2278,-4.0977;-1.304,.9941,-3.7952; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 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 4676 GEPOL Volume 2741.1964 GEPOL Surface-area 2011.1067 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.4s) Overall time for CPCM initialization 1.5s -1925.64902831 3368.20078187 -5293.84981018 -9408.51924491 4114.66943474 -0.17368921 -3839.20701535 1913.55798704 2.00631862 121.000007151780 121.000007151780 242.000014303559 -124.344447261213 -10.903187354992 -135.247634616206 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.2985 -681.2912 -681.2198 -530.3934 -530.3285 -530.3111 -530.2957 -530.1535 -530.1530 -530.1159 -530.0872 -530.0725 -530.0000 -529.9893 -529.9785 -529.9330 -529.9299 -529.9148 -529.8465 -529.7916 -529.7905 -529.7618 -529.7342 -529.6890 -191.6552 -35.2270 -33.9468 -33.8748 -30.6366 -30.4651 -30.4129 -30.3655 -30.2945 -30.1538 -30.1422 -30.0327 -29.9969 -29.9503 -29.9173 -29.8839 -29.7704 -29.7377 -29.6881 -29.6292 -29.5681 -29.4328 -29.3556 -29.3043 -29.2576 -17.0219 -16.2710 -16.2640 -16.2303 -16.1394 -16.1144 -16.0129 -15.9610 -15.9303 -15.8976 -15.8944 -15.7838 -15.7532 -15.7386 -15.6566 -15.6138 -15.5941 -15.5394 -15.4954 -15.4754 -15.4468 -15.3615 -14.8529 -14.7242 -13.5762 -13.3537 -13.1723 -13.1619 -12.9411 -12.8545 -12.7949 -12.7334 -12.6173 -12.4633 -12.4144 -12.3565 -12.3046 -12.2466 -12.1847 -12.1026 -12.0849 -11.9937 -11.8794 -11.7954 -11.7493 -11.6396 -11.5969 -11.4970 -11.2959 -11.1906 -10.7972 -10.1973 -10.1787 -10.1502 -10.1200 -10.0516 -10.0235 -10.0097 -9.9499 -9.9366 -9.9290 -9.9038 -9.8717 -9.8583 -9.8390 -9.8115 -9.7783 -9.7238 -9.7104 -9.6538 -9.6392 -9.5889 2.1122 3.2133 3.3156 3.5318 4.1890 4.4633 4.5225 4.8291 4.8693 5.1439 5.3391 5.5023 5.6668 6.1699 6.3435 6.5574 6.6854 7.1870 7.4820 7.4889 7.8970 7.9849 8.1068 8.3588 8.5608 8.6907 8.7209 8.8680 8.9008 9.1158 9.1996 9.2512 9.3602 9.4370 9.5833 9.7086 9.8074 9.8257 9.9120 9.9664 10.0247 10.0683 10.2553 10.4924 11.3960 13.1563 13.5647 13.9971 15.5026 21.5189 21.8761 22.1619 22.3750 22.6778 22.8533 22.9164 23.0117 23.1183 23.2714 23.5117 23.5523 23.8097 23.8945 24.2471 24.4042 24.5263 24.6522 24.8268 25.0649 25.1182 25.3798 25.4746 25.5494 25.6661 25.7756 25.9771 26.0669 26.2499 26.3550 26.4696 26.6116 26.6876 26.7089 26.9114 26.9722 27.0319 27.1215 27.5959 27.6970 27.7964 27.9252 28.0286 28.1971 28.3100 28.4148 28.5863 28.7652 28.8175 28.9719 29.2591 29.2745 29.4881 29.5862 29.7526 29.9619 30.0918 30.2859 30.4035 30.5606 30.6613 30.7958 30.8718 31.0463 31.1986 31.3098 31.4052 31.4497 31.6178 31.6818 31.8290 31.9527 32.1217 32.2262 32.2951 32.5791 32.6745 32.7363 32.9338 33.0063 33.0832 33.2711 33.3025 33.5381 33.6181 33.6572 33.8282 33.9166 34.2042 34.2667 34.3915 34.4913 34.7109 35.0192 35.3915 35.4950 35.6288 36.1940 36.2863 36.5333 36.8154 36.9529 37.4782 37.6562 37.8192 37.9151 38.3400 38.6384 38.9006 39.1853 39.5409 39.7499 39.9555 40.2751 40.3142 40.5249 40.9587 41.1628 41.9351 42.2770 42.9235 46.0295 46.3937 46.7364 46.9666 47.3953 47.5139 47.6185 48.0255 48.0668 48.1187 48.1649 48.1912 48.2288 48.2680 48.2864 48.3508 48.3618 48.3780 48.4163 48.4193 48.4680 48.4863 48.4977 48.5258 48.5343 48.5646 48.5769 48.6374 48.6716 48.7029 48.7490 48.7795 48.8126 48.8335 48.8761 48.8857 48.9251 48.9481 48.9822 49.0098 49.0603 49.0775 49.0915 49.1166 49.1345 49.2090 49.2689 49.3010 49.3741 49.4058 49.4843 49.5254 49.5762 49.6385 49.8111 49.8827 49.9979 50.2681 50.5531 50.8079 51.0305 51.2096 51.4196 51.4446 51.6164 51.8140 52.0309 52.2556 52.6725 52.8738 53.0982 53.3206 53.4011 53.5097 53.6348 53.7673 53.9397 54.1974 54.4646 54.6273 54.7136 54.7941 54.9595 55.3357 55.5790 55.6307 56.6291 56.8921 57.1359 57.6261 57.9807 63.7295 66.3432 67.2436 67.7672 67.8612 68.1247 68.1799 68.3809 68.5950 68.7216 69.1045 69.2921 69.4195 69.5064 69.6696 69.9933 70.2644 70.3798 70.5499 71.0380 71.7528 71.8256 71.8685 72.1323 72.2501 73.3663 73.7109 73.8814 74.0172 74.2534 74.3808 74.5754 74.6145 74.7289 74.8350 74.9192 75.0509 75.1202 75.1813 75.2655 75.3818 75.7991 75.9415 75.9530 76.7982 77.3674 84.8590 87.5758 89.1894 89.2638 271.0601 687.1325 688.5763 688.8465 689.7510 690.6489 691.5718 691.9641 692.9433 693.1264 694.1131 694.3787 694.7023 695.1446 695.2480 695.6347 696.0167 696.3985 696.7144 696.8446 697.4659 698.2408 890.7184 891.1534 899.4089 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 B F F F O 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 0.686288 -0.416859 -0.416850 -0.420796 -0.759975 0.476849 0.463240 0.462800 0.459569 -0.929955 0.451224 -0.942223 0.452094 0.453039 0.454634 -0.937437 0.471650 -0.951016 0.456654 -0.919442 0.449365 -0.897366 0.469935 0.469913 -0.897145 0.469702 0.490064 -0.907152 0.457327 0.462963 -0.949532 0.451660 0.446423 -0.927555 0.453662 0.450012 -0.931264 0.467719 0.466568 -0.915498 0.462586 0.460083 -0.911873 0.461291 0.474087 -0.952592 0.455251 0.450852 -0.942520 0.447317 0.448021 -0.925399 0.466822 0.461524 -0.942317 0.456979 0.459020 -0.897923 0.470482 0.467886 -0.916334 0.459433 0.461114 -0.945573 0.445390 0.453103 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 B F F F O 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 4.3137 9.4169 9.4168 9.4208 8.7600 0.5232 0.5368 0.5372 0.5404 8.9300 0.5488 8.9422 0.5479 0.5470 0.5454 8.9374 0.5283 8.9510 0.5433 8.9194 0.5506 8.8974 0.5301 0.5301 8.8971 0.5303 0.5099 8.9072 0.5427 0.5370 8.9495 0.5483 0.5536 8.9276 0.5463 0.5500 8.9313 0.5323 0.5334 8.9155 0.5374 0.5399 8.9119 0.5387 0.5259 8.9526 0.5447 0.5491 8.9425 0.5527 0.5520 8.9254 0.5332 0.5385 8.9423 0.5430 0.5410 8.8979 0.5295 0.5321 8.9163 0.5406 0.5389 8.9456 0.5546 0.5469 5.0000 9.0000 9.0000 9.0000 8.0000 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 0.6863 -0.4169 -0.4168 -0.4208 -0.7600 0.4768 0.4632 0.4628 0.4596 -0.9300 0.4512 -0.9422 0.4521 0.4530 0.4546 -0.9374 0.4717 -0.9510 0.4567 -0.9194 0.4494 -0.8974 0.4699 0.4699 -0.8971 0.4697 0.4901 -0.9072 0.4573 0.4630 -0.9495 0.4517 0.4464 -0.9276 0.4537 0.4500 -0.9313 0.4677 0.4666 -0.9155 0.4626 0.4601 -0.9119 0.4613 0.4741 -0.9526 0.4553 0.4509 -0.9425 0.4473 0.4480 -0.9254 0.4668 0.4615 -0.9423 0.4570 0.4590 -0.8979 0.4705 0.4679 -0.9163 0.4594 0.4611 -0.9456 0.4454 0.4531 3.6863 0.9779 0.9798 0.9782 1.8975 0.7526 0.8084 0.8091 0.8121 1.6092 0.8181 1.5943 0.8196 0.8100 0.8103 1.6540 0.7973 1.6156 0.8194 1.6187 0.7991 1.6903 0.7639 0.8053 1.6960 0.7648 0.7786 1.6412 0.7795 0.8094 1.5931 0.8192 0.8276 1.6095 0.8242 0.8004 1.6560 0.8056 0.8071 1.6416 0.8118 0.7842 1.6788 0.7916 0.8053 1.5957 0.8232 0.8238 1.5991 0.8207 0.8270 1.6677 0.8036 0.8092 1.6409 0.8216 0.8171 1.6867 0.8012 0.7667 1.6248 0.7744 0.8131 1.5957 0.8288 0.8157 3.6863 0.9779 0.9798 0.9782 1.8975 0.7526 0.8084 0.8091 0.8121 1.6092 0.8181 1.5943 0.8196 0.8100 0.8103 1.6540 0.7973 1.6156 0.8194 1.6187 0.7991 1.6903 0.7639 0.8053 1.6960 0.7648 0.7786 1.6412 0.7795 0.8094 1.5931 0.8192 0.8276 1.6095 0.8242 0.8004 1.6560 0.8056 0.8071 1.6416 0.8118 0.7842 1.6788 0.7916 0.8053 1.5957 0.8232 0.8238 1.5991 0.8207 0.8270 1.6677 0.8036 0.8092 1.6409 0.8216 0.8171 1.6867 0.8012 0.7667 1.6248 0.7744 0.8131 1.5957 0.8288 0.8157 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9004 0.9234 0.9003 0.8735 0.7438 0.1388 0.6716 0.1317 0.6771 0.1292 0.6845 0.1266 0.7000 0.7198 0.1482 0.1190 0.6956 0.7082 0.1428 0.1243 0.6368 0.1578 0.1527 0.6558 0.1383 0.1587 0.7547 0.1443 0.7622 0.6339 0.1687 0.7628 0.6294 0.1209 0.7702 0.6696 0.1408 0.6891 0.6835 0.1732 0.1294 0.6563 0.7527 0.1680 0.6551 0.6682 0.1168 0.1498 0.1279 0.6505 0.7548 0.1463 0.7374 0.5875 0.1393 0.2096 0.6545 0.6740 0.1674 0.7033 0.6794 0.1485 0.6530 0.6852 0.1230 0.6462 0.6598 0.1407 0.6436 0.7650 0.7725 0.6690 0.6873 0.6938 0 1 0 2 0 3 0 4 4 5 4 26 6 17 6 24 7 15 7 21 8 19 8 21 9 10 9 13 9 47 10 57 11 12 11 14 11 64 12 15 15 16 15 40 16 42 17 18 17 37 18 33 19 20 19 32 21 22 21 23 23 27 24 25 24 26 24 65 27 28 27 29 29 51 30 31 30 32 30 55 31 51 33 34 33 35 34 48 36 37 36 38 36 49 36 58 38 54 39 40 39 41 39 56 42 43 42 44 42 52 44 45 45 46 45 47 46 63 48 49 48 50 50 60 51 52 51 53 53 57 54 55 54 56 54 62 57 58 57 59 60 61 60 62 63 64 63 65 -0.034449426 -1925.448123154026 27.57802 -27.05604 0.52198 15.79766 -15.90474 -0.10708 -1.78349 -0.55818 -2.34167 2.40153 6.10420 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 63 64 65 B F F F O 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 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 403.79360959999985 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28;31;34;37;40;43;46;49;52;55;58;61;64/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;;;;;;;;;;;;;;;;;;;;/rA:66nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;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;;s64;s64;/rC:-2.8178,-1.6026,-.3401;-1.7565,-.8748,.2124;-2.6535,-2.9638,-.0209;-4.027,-1.1594,.2413;-2.8091,-1.3814,-1.7774;-3.5658,-1.7863,-2.215;-2.0565,2.0151,-.9622;2.2743,-2.423,-1.4683;3.8616,-2.7279,.598;.3175,4.0621,-1.3118;.9557,3.9939,-.5791;-.5484,-1.9682,-3.5216;.1738,-2.1387,-2.8895;-.4965,3.6932,-.9371;-1.3258,-1.8398,-2.9541;1.305,-2.2891,-1.444;1.2121,-1.3307,-1.2268;-1.8808,2.5331,-.1516;-2.6644,2.3739,.4204;3.6804,-2.9676,1.528;2.764,-3.2648,1.5196;4.0547,-2.3231,-1.1567;4.6432,-2.8768,-1.679;4.3093,-1.3895,-1.3549;-2.5641,1.227,-2.4903;-3.4279,1.5623,-2.7519;-2.711,.2858,-2.245;4.6356,.2741,-1.6379;4.0102,.5252,-2.3257;4.2641,.6755,-.8245;3.2821,-.5445,2.8426;3.3869,.1032,2.1183;3.4699,-1.4051,2.4143;-3.9301,1.8169,1.5249;-3.3848,1.7687,2.3443;-4.0151,.9023,1.2347;-.0793,2.0587,1.8932;-.6652,2.1096,1.1081;.1743,1.1168,1.9766;.5083,-2.9888,1.0685;.78,-2.7957,.1435;-.4066,-3.28,1.0012;1.1323,.2772,-.7556;.2706,.4382,-.3572;1.2002,.9021,-1.5358;1.3424,1.9204,-2.7673;.6695,1.5422,-3.3791;.9345,2.7125,-2.3589;-2.2761,1.7605,3.6868;-1.4867,2.0077,3.1726;-2.1356,.8057,3.8572;3.3184,1.1225,.6174;2.4976,.7533,.2211;3.0811,2.0567,.7717;.5912,-.6082,2.4645;1.5423,-.5789,2.7226;.5187,-1.4015,1.891;1.9907,3.548,.9358;1.2634,3.0391,1.3631;2.2119,4.2511,1.5546;-1.6661,-.9227,3.9731;-2.2438,-1.3233,3.3159;-.8038,-.8391,3.5125;-.5341,.7198,-4.3277;-.4373,-.2269,-4.0984;-1.3037,.9952,-3.7956; 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 1676 RIJ-ON(X) (HFX calculated with O(N)) on functions 1676 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 242 Dim 457 ENuc 3368.2746867260 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 2.067e-02 Time for diagonalization 0.053 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.050 sec Total time needed 0.104 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 403.79360959999985 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28;31;34;37;40;43;46;49;52;55;58;61;64/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;;;;;;;;;;;;;;;;;;;;/rA:66nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;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;;s64;s64;/rC:-2.8178,-1.6026,-.3401;-1.7565,-.8748,.2124;-2.6535,-2.9638,-.0209;-4.027,-1.1594,.2413;-2.8091,-1.3814,-1.7774;-3.5658,-1.7863,-2.215;-2.0565,2.0151,-.9622;2.2743,-2.423,-1.4683;3.8616,-2.7279,.598;.3175,4.0621,-1.3118;.9557,3.9939,-.5791;-.5484,-1.9682,-3.5216;.1738,-2.1387,-2.8895;-.4965,3.6932,-.9371;-1.3258,-1.8398,-2.9541;1.305,-2.2891,-1.444;1.2121,-1.3307,-1.2268;-1.8808,2.5331,-.1516;-2.6644,2.3739,.4204;3.6804,-2.9676,1.528;2.764,-3.2648,1.5196;4.0547,-2.3231,-1.1567;4.6432,-2.8768,-1.679;4.3093,-1.3895,-1.3549;-2.5641,1.227,-2.4903;-3.4279,1.5623,-2.7519;-2.711,.2858,-2.245;4.6356,.2741,-1.6379;4.0102,.5252,-2.3257;4.2641,.6755,-.8245;3.2821,-.5445,2.8426;3.3869,.1032,2.1183;3.4699,-1.4051,2.4143;-3.9301,1.8169,1.5249;-3.3848,1.7687,2.3443;-4.0151,.9023,1.2347;-.0793,2.0587,1.8932;-.6652,2.1096,1.1081;.1743,1.1168,1.9766;.5083,-2.9888,1.0685;.78,-2.7957,.1435;-.4066,-3.28,1.0012;1.1323,.2772,-.7556;.2706,.4382,-.3572;1.2002,.9021,-1.5358;1.3424,1.9204,-2.7673;.6695,1.5422,-3.3791;.9345,2.7125,-2.3589;-2.2761,1.7605,3.6868;-1.4867,2.0077,3.1726;-2.1356,.8057,3.8572;3.3184,1.1225,.6174;2.4976,.7533,.2211;3.0811,2.0567,.7717;.5912,-.6082,2.4645;1.5423,-.5789,2.7226;.5187,-1.4015,1.891;1.9907,3.548,.9358;1.2634,3.0391,1.3631;2.2119,4.2511,1.5546;-1.6661,-.9227,3.9731;-2.2438,-1.3233,3.3159;-.8038,-.8391,3.5125;-.5341,.7198,-4.3277;-.4373,-.2269,-4.0984;-1.3037,.9952,-3.7956; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 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 4673 GEPOL Volume 2741.1479 GEPOL Surface-area 2011.0583 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.5s) Overall time for CPCM initialization 1.6s -1925.64901685 3368.27468673 -5293.92370357 -9408.67047409 4114.74677052 -0.17368611 -3839.20659495 1913.55757810 2.00631883 121.000006603887 121.000006603887 242.000013207774 -124.344487516761 -10.903198550180 -135.247686066941 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.2992 -681.2895 -681.2190 -530.3932 -530.3279 -530.3114 -530.2960 -530.1545 -530.1517 -530.1179 -530.0888 -530.0734 -530.0006 -529.9916 -529.9771 -529.9336 -529.9251 -529.9138 -529.8457 -529.7909 -529.7907 -529.7581 -529.7339 -529.6883 -191.6552 -35.2269 -33.9468 -33.8746 -30.6366 -30.4651 -30.4129 -30.3654 -30.2946 -30.1538 -30.1417 -30.0330 -29.9966 -29.9500 -29.9168 -29.8839 -29.7703 -29.7379 -29.6880 -29.6291 -29.5676 -29.4327 -29.3549 -29.3042 -29.2572 -17.0219 -16.2712 -16.2645 -16.2302 -16.1394 -16.1146 -16.0128 -15.9609 -15.9304 -15.8977 -15.8944 -15.7830 -15.7533 -15.7385 -15.6567 -15.6136 -15.5939 -15.5398 -15.4953 -15.4752 -15.4466 -15.3613 -14.8527 -14.7242 -13.5761 -13.3536 -13.1724 -13.1618 -12.9411 -12.8546 -12.7952 -12.7331 -12.6170 -12.4630 -12.4140 -12.3561 -12.3044 -12.2464 -12.1847 -12.1027 -12.0841 -11.9931 -11.8793 -11.7956 -11.7492 -11.6395 -11.5969 -11.4965 -11.2957 -11.1905 -10.7976 -10.1974 -10.1790 -10.1498 -10.1197 -10.0515 -10.0238 -10.0098 -9.9498 -9.9362 -9.9291 -9.9041 -9.8720 -9.8584 -9.8387 -9.8115 -9.7769 -9.7242 -9.7100 -9.6528 -9.6391 -9.5886 2.1124 3.2136 3.3159 3.5317 4.1894 4.4634 4.5225 4.8295 4.8694 5.1437 5.3393 5.5024 5.6674 6.1696 6.3435 6.5571 6.6853 7.1873 7.4819 7.4889 7.8970 7.9853 8.1070 8.3589 8.5608 8.6906 8.7214 8.8688 8.9015 9.1163 9.1998 9.2504 9.3606 9.4370 9.5843 9.7090 9.8072 9.8262 9.9120 9.9668 10.0249 10.0689 10.2561 10.4931 11.3960 13.1559 13.5643 13.9973 15.5024 21.5196 21.8767 22.1617 22.3749 22.6774 22.8536 22.9157 23.0113 23.1177 23.2715 23.5125 23.5526 23.8102 23.8943 24.2474 24.4042 24.5263 24.6525 24.8268 25.0646 25.1184 25.3807 25.4744 25.5489 25.6661 25.7752 25.9775 26.0667 26.2497 26.3546 26.4696 26.6109 26.6871 26.7092 26.9114 26.9713 27.0318 27.1209 27.5963 27.6976 27.7963 27.9258 28.0292 28.1979 28.3102 28.4144 28.5860 28.7656 28.8183 28.9722 29.2596 29.2749 29.4883 29.5854 29.7528 29.9626 30.0917 30.2871 30.4031 30.5604 30.6615 30.7959 30.8720 31.0463 31.1988 31.3098 31.4047 31.4500 31.6190 31.6825 31.8282 31.9529 32.1214 32.2256 32.2963 32.5797 32.6747 32.7369 32.9336 33.0069 33.0838 33.2704 33.3023 33.5388 33.6185 33.6584 33.8282 33.9167 34.2041 34.2671 34.3919 34.4905 34.7099 35.0191 35.3912 35.4944 35.6306 36.1935 36.2851 36.5332 36.8173 36.9543 37.4762 37.6559 37.8173 37.9147 38.3391 38.6386 38.9007 39.1857 39.5397 39.7490 39.9538 40.2742 40.3139 40.5236 40.9591 41.1637 41.9363 42.2809 42.9331 46.0278 46.3942 46.7367 46.9679 47.3962 47.5143 47.6180 48.0251 48.0668 48.1192 48.1654 48.1915 48.2285 48.2679 48.2861 48.3508 48.3620 48.3781 48.4169 48.4192 48.4683 48.4863 48.4977 48.5257 48.5344 48.5648 48.5769 48.6375 48.6718 48.7025 48.7493 48.7799 48.8125 48.8340 48.8762 48.8852 48.9253 48.9484 48.9823 49.0098 49.0603 49.0778 49.0915 49.1168 49.1349 49.2096 49.2686 49.3014 49.3743 49.4061 49.4842 49.5256 49.5762 49.6389 49.8107 49.8837 49.9982 50.2686 50.5538 50.8078 51.0303 51.2103 51.4198 51.4452 51.6160 51.8137 52.0320 52.2561 52.6729 52.8747 53.0990 53.3208 53.4018 53.5094 53.6346 53.7679 53.9394 54.1964 54.4654 54.6286 54.7148 54.7945 54.9598 55.3357 55.5786 55.6304 56.6275 56.8897 57.1365 57.6264 57.9815 63.7293 66.3424 67.2446 67.7663 67.8608 68.1238 68.1790 68.3822 68.5983 68.7191 69.1044 69.2921 69.4209 69.5071 69.6695 69.9959 70.2626 70.3805 70.5509 71.0390 71.7535 71.8257 71.8692 72.1326 72.2537 73.3649 73.7129 73.8836 74.0169 74.2508 74.3813 74.5733 74.6129 74.7290 74.8311 74.9188 75.0543 75.1199 75.1818 75.2673 75.3818 75.8006 75.9435 75.9538 76.7975 77.3679 84.8587 87.5756 89.1910 89.2638 271.0612 687.1334 688.5766 688.8462 689.7512 690.6498 691.5716 691.9649 692.9446 693.1248 694.1145 694.3782 694.7028 695.1445 695.2477 695.6377 696.0177 696.3976 696.7155 696.8453 697.4672 698.2425 890.7185 891.1540 899.4088 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 B F F F O 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 0.686293 -0.416853 -0.416833 -0.420794 -0.759986 0.476845 0.463245 0.462788 0.459580 -0.929976 0.451220 -0.942163 0.452092 0.453038 0.454604 -0.937429 0.471662 -0.951025 0.456642 -0.919444 0.449368 -0.897365 0.469943 0.469918 -0.897146 0.469708 0.490076 -0.907155 0.457347 0.462979 -0.949548 0.451660 0.446417 -0.927591 0.453679 0.449987 -0.931280 0.467716 0.466566 -0.915522 0.462590 0.460083 -0.911881 0.461287 0.474092 -0.952595 0.455239 0.450851 -0.942509 0.447310 0.448020 -0.925390 0.466822 0.461531 -0.942325 0.456975 0.459026 -0.897917 0.470473 0.467892 -0.916328 0.459450 0.461105 -0.945562 0.445385 0.453114 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 B F F F O 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 4.3137 9.4169 9.4168 9.4208 8.7600 0.5232 0.5368 0.5372 0.5404 8.9300 0.5488 8.9422 0.5479 0.5470 0.5454 8.9374 0.5283 8.9510 0.5434 8.9194 0.5506 8.8974 0.5301 0.5301 8.8971 0.5303 0.5099 8.9072 0.5427 0.5370 8.9495 0.5483 0.5536 8.9276 0.5463 0.5500 8.9313 0.5323 0.5334 8.9155 0.5374 0.5399 8.9119 0.5387 0.5259 8.9526 0.5448 0.5491 8.9425 0.5527 0.5520 8.9254 0.5332 0.5385 8.9423 0.5430 0.5410 8.8979 0.5295 0.5321 8.9163 0.5405 0.5389 8.9456 0.5546 0.5469 5.0000 9.0000 9.0000 9.0000 8.0000 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 0.6863 -0.4169 -0.4168 -0.4208 -0.7600 0.4768 0.4632 0.4628 0.4596 -0.9300 0.4512 -0.9422 0.4521 0.4530 0.4546 -0.9374 0.4717 -0.9510 0.4566 -0.9194 0.4494 -0.8974 0.4699 0.4699 -0.8971 0.4697 0.4901 -0.9072 0.4573 0.4630 -0.9495 0.4517 0.4464 -0.9276 0.4537 0.4500 -0.9313 0.4677 0.4666 -0.9155 0.4626 0.4601 -0.9119 0.4613 0.4741 -0.9526 0.4552 0.4509 -0.9425 0.4473 0.4480 -0.9254 0.4668 0.4615 -0.9423 0.4570 0.4590 -0.8979 0.4705 0.4679 -0.9163 0.4595 0.4611 -0.9456 0.4454 0.4531 3.6863 0.9779 0.9798 0.9782 1.8975 0.7526 0.8084 0.8092 0.8121 1.6092 0.8181 1.5943 0.8196 0.8100 0.8103 1.6540 0.7973 1.6156 0.8194 1.6187 0.7991 1.6904 0.7639 0.8053 1.6960 0.7648 0.7786 1.6412 0.7795 0.8094 1.5931 0.8192 0.8276 1.6094 0.8241 0.8004 1.6559 0.8056 0.8071 1.6416 0.8118 0.7842 1.6788 0.7916 0.8053 1.5957 0.8232 0.8238 1.5991 0.8207 0.8270 1.6677 0.8036 0.8092 1.6409 0.8216 0.8171 1.6867 0.8012 0.7667 1.6248 0.7743 0.8131 1.5957 0.8289 0.8157 3.6863 0.9779 0.9798 0.9782 1.8975 0.7526 0.8084 0.8092 0.8121 1.6092 0.8181 1.5943 0.8196 0.8100 0.8103 1.6540 0.7973 1.6156 0.8194 1.6187 0.7991 1.6904 0.7639 0.8053 1.6960 0.7648 0.7786 1.6412 0.7795 0.8094 1.5931 0.8192 0.8276 1.6094 0.8241 0.8004 1.6559 0.8056 0.8071 1.6416 0.8118 0.7842 1.6788 0.7916 0.8053 1.5957 0.8232 0.8238 1.5991 0.8207 0.8270 1.6677 0.8036 0.8092 1.6409 0.8216 0.8171 1.6867 0.8012 0.7667 1.6248 0.7743 0.8131 1.5957 0.8289 0.8157 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9004 0.9234 0.9002 0.8736 0.7438 0.1388 0.6715 0.1317 0.6771 0.1292 0.6844 0.1266 0.6999 0.7198 0.1482 0.1191 0.6956 0.7083 0.1428 0.1243 0.6368 0.1579 0.1527 0.6559 0.1383 0.1587 0.7547 0.1444 0.7622 0.6339 0.1687 0.7628 0.6293 0.1209 0.7702 0.6696 0.1408 0.6891 0.6835 0.1732 0.1294 0.6562 0.7526 0.1680 0.6552 0.6681 0.1168 0.1497 0.1280 0.6504 0.7548 0.1463 0.7374 0.5875 0.1393 0.2096 0.6545 0.6741 0.1674 0.7034 0.6794 0.1485 0.6530 0.6852 0.1229 0.6462 0.6598 0.1407 0.6436 0.7650 0.7725 0.6691 0.6873 0.6938 0 1 0 2 0 3 0 4 4 5 4 26 6 17 6 24 7 15 7 21 8 19 8 21 9 10 9 13 9 47 10 57 11 12 11 14 11 64 12 15 15 16 15 40 16 42 17 18 17 37 18 33 19 20 19 32 21 22 21 23 23 27 24 25 24 26 24 65 27 28 27 29 29 51 30 31 30 32 30 55 31 51 33 34 33 35 34 48 36 37 36 38 36 49 36 58 38 54 39 40 39 41 39 56 42 43 42 44 42 52 44 45 45 46 45 47 46 63 48 49 48 50 50 60 51 52 51 53 53 57 54 55 54 56 54 62 57 58 57 59 60 61 60 62 63 64 63 65 -0.034450746 -1925.448100888907 27.57557 -27.05238 0.52319 15.78994 -15.90227 -0.11232 -1.79138 -0.55233 -2.34370 2.40402 6.11052 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 63 64 65 B F F F O 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 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 403.79360959999985 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28;31;34;37;40;43;46;49;52;55;58;61;64/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;;;;;;;;;;;;;;;;;;;;/rA:66nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;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;;s64;s64;/rC:-2.817,-1.6016,-.3379;-1.7563,-.8745,.2168;-2.654,-2.963,-.019;-4.027,-1.158,.2419;-2.8061,-1.3799,-1.7751;-3.5619,-1.7852,-2.2138;-2.0577,2.015,-.9622;2.2742,-2.424,-1.467;3.8612,-2.7294,.6005;.315,4.0633,-1.3109;.9539,3.9947,-.5789;-.5461,-1.9655,-3.5232;.1763,-2.1364,-2.8916;-.4984,3.6934,-.936;-1.3231,-1.8377,-2.9552;1.305,-2.2891,-1.4439;1.2127,-1.3304,-1.2275;-1.882,2.533,-.1514;-2.6651,2.3728,.421;3.6795,-2.9679,1.5306;2.7628,-3.2639,1.5223;4.0544,-2.3259,-1.1542;4.6425,-2.8803,-1.6762;4.3091,-1.3926,-1.3534;-2.5634,1.2281,-2.4901;-3.4277,1.5624,-2.7513;-2.709,.2865,-2.2455;4.6359,.2704,-1.6384;4.0108,.5202,-2.3271;4.2637,.6731,-.8258;3.2823,-.5431,2.842;3.387,.1039,2.117;3.47,-1.4041,2.4145;-3.931,1.8142,1.5249;-3.3856,1.7672,2.3443;-4.0146,.8995,1.2348;-.079,2.0584,1.8923;-.6655,2.109,1.1076;.1745,1.1165,1.9759;.5088,-2.9884,1.0684;.7801,-2.7954,.1432;-.4061,-3.28,1.0015;1.1314,.2774,-.7571;.2698,.4376,-.358;1.1987,.9032,-1.5365;1.341,1.9225,-2.7672;.6685,1.5446,-3.3796;.9327,2.7142,-2.3584;-2.2758,1.7592,3.6863;-1.487,2.0066,3.1713;-2.135,.8046,3.8568;3.318,1.1222,.6153;2.497,.7532,.2193;3.0812,2.0565,.7695;.5914,-.6079,2.4643;1.5425,-.5784,2.7223;.5189,-1.4012,1.8907;1.9904,3.5483,.9345;1.2636,3.0388,1.362;2.2115,4.2511,1.5535;-1.6655,-.9237,3.9737;-2.2434,-1.3239,3.3164;-.8034,-.8395,3.5129;-.5345,.7227,-4.3295;-.4364,-.2238,-4.1002;-1.3045,.9971,-3.7974; 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 1676 RIJ-ON(X) (HFX calculated with O(N)) on functions 1676 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 242 Dim 457 ENuc 3368.4063876222 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 2.069e-02 Time for diagonalization 0.050 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.046 sec Total time needed 0.098 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 403.79360959999985 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28;31;34;37;40;43;46;49;52;55;58;61;64/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;;;;;;;;;;;;;;;;;;;;/rA:66nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;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;;s64;s64;/rC:-2.817,-1.6016,-.3379;-1.7563,-.8745,.2168;-2.654,-2.963,-.019;-4.027,-1.158,.2419;-2.8061,-1.3799,-1.7751;-3.5619,-1.7852,-2.2138;-2.0577,2.015,-.9622;2.2742,-2.424,-1.467;3.8612,-2.7294,.6005;.315,4.0633,-1.3109;.9539,3.9947,-.5789;-.5461,-1.9655,-3.5232;.1763,-2.1364,-2.8916;-.4984,3.6934,-.936;-1.3231,-1.8377,-2.9552;1.305,-2.2891,-1.4439;1.2127,-1.3304,-1.2275;-1.882,2.533,-.1514;-2.6651,2.3728,.421;3.6795,-2.9679,1.5306;2.7628,-3.2639,1.5223;4.0544,-2.3259,-1.1542;4.6425,-2.8803,-1.6762;4.3091,-1.3926,-1.3534;-2.5634,1.2281,-2.4901;-3.4277,1.5624,-2.7513;-2.709,.2865,-2.2455;4.6359,.2704,-1.6384;4.0108,.5202,-2.3271;4.2637,.6731,-.8258;3.2823,-.5431,2.842;3.387,.1039,2.117;3.47,-1.4041,2.4145;-3.931,1.8142,1.5249;-3.3856,1.7672,2.3443;-4.0146,.8995,1.2348;-.079,2.0584,1.8923;-.6655,2.109,1.1076;.1745,1.1165,1.9759;.5088,-2.9884,1.0684;.7801,-2.7954,.1432;-.4061,-3.28,1.0015;1.1314,.2774,-.7571;.2698,.4376,-.358;1.1987,.9032,-1.5365;1.341,1.9225,-2.7672;.6685,1.5446,-3.3796;.9327,2.7142,-2.3584;-2.2758,1.7592,3.6863;-1.487,2.0066,3.1713;-2.135,.8046,3.8568;3.318,1.1222,.6153;2.497,.7532,.2193;3.0812,2.0565,.7695;.5914,-.6079,2.4643;1.5425,-.5784,2.7223;.5189,-1.4012,1.8907;1.9904,3.5483,.9345;1.2636,3.0388,1.362;2.2115,4.2511,1.5535;-1.6655,-.9237,3.9737;-2.2434,-1.3239,3.3164;-.8034,-.8395,3.5129;-.5345,.7227,-4.3295;-.4364,-.2238,-4.1002;-1.3045,.9971,-3.7974; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 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 4673 GEPOL Volume 2741.1216 GEPOL Surface-area 2010.9562 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.4s) Overall time for CPCM initialization 1.6s -1925.64905256 3368.40638762 -5294.05544019 -9408.92943672 4114.87399654 -0.17373514 -3839.20624868 1913.55719612 2.00631905 121.000004586737 121.000004586737 242.000009173474 -124.344402665950 -10.903208068822 -135.247610734772 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.2999 -681.2938 -681.2198 -530.3942 -530.3281 -530.3115 -530.2952 -530.1539 -530.1519 -530.1178 -530.0878 -530.0710 -530.0007 -529.9883 -529.9775 -529.9328 -529.9282 -529.9127 -529.8444 -529.7927 -529.7909 -529.7607 -529.7354 -529.6881 -191.6555 -35.2277 -33.9477 -33.8758 -30.6366 -30.4655 -30.4131 -30.3655 -30.2945 -30.1539 -30.1415 -30.0324 -29.9965 -29.9494 -29.9169 -29.8844 -29.7698 -29.7373 -29.6875 -29.6291 -29.5672 -29.4331 -29.3547 -29.3047 -29.2569 -17.0217 -16.2710 -16.2644 -16.2305 -16.1397 -16.1151 -16.0121 -15.9610 -15.9307 -15.8981 -15.8944 -15.7842 -15.7530 -15.7379 -15.6566 -15.6135 -15.5938 -15.5407 -15.4953 -15.4755 -15.4471 -15.3609 -14.8537 -14.7244 -13.5760 -13.3531 -13.1726 -13.1611 -12.9409 -12.8544 -12.7956 -12.7341 -12.6172 -12.4634 -12.4142 -12.3559 -12.3043 -12.2467 -12.1852 -12.1029 -12.0840 -11.9936 -11.8788 -11.7959 -11.7500 -11.6399 -11.5970 -11.4966 -11.2956 -11.1915 -10.7979 -10.1976 -10.1790 -10.1502 -10.1196 -10.0513 -10.0238 -10.0093 -9.9492 -9.9360 -9.9289 -9.9040 -9.8711 -9.8577 -9.8385 -9.8112 -9.7775 -9.7253 -9.7102 -9.6535 -9.6397 -9.5884 2.1125 3.2141 3.3164 3.5312 4.1901 4.4636 4.5230 4.8301 4.8695 5.1443 5.3394 5.5033 5.6674 6.1705 6.3439 6.5579 6.6846 7.1872 7.4818 7.4885 7.8974 7.9859 8.1086 8.3583 8.5598 8.6908 8.7212 8.8698 8.9022 9.1167 9.1998 9.2484 9.3610 9.4352 9.5861 9.7086 9.8074 9.8266 9.9125 9.9670 10.0253 10.0713 10.2569 10.4938 11.3882 13.1562 13.5636 13.9984 15.5015 21.5197 21.8786 22.1624 22.3743 22.6775 22.8538 22.9142 23.0117 23.1180 23.2726 23.5134 23.5519 23.8103 23.8938 24.2471 24.4051 24.5273 24.6533 24.8253 25.0649 25.1175 25.3810 25.4748 25.5481 25.6660 25.7752 25.9783 26.0656 26.2496 26.3548 26.4702 26.6119 26.6873 26.7099 26.9112 26.9708 27.0314 27.1193 27.5949 27.6978 27.7958 27.9257 28.0287 28.1989 28.3096 28.4128 28.5847 28.7676 28.8181 28.9732 29.2600 29.2756 29.4872 29.5841 29.7546 29.9637 30.0920 30.2888 30.4038 30.5623 30.6618 30.7972 30.8739 31.0484 31.2013 31.3094 31.4068 31.4506 31.6207 31.6839 31.8261 31.9529 32.1227 32.2273 32.2952 32.5786 32.6730 32.7364 32.9338 33.0067 33.0845 33.2710 33.3019 33.5383 33.6192 33.6577 33.8278 33.9166 34.2045 34.2659 34.3913 34.4874 34.7100 35.0190 35.3907 35.4946 35.6353 36.1945 36.2814 36.5323 36.8193 36.9581 37.4761 37.6555 37.8191 37.9170 38.3396 38.6420 38.9030 39.1882 39.5449 39.7500 39.9549 40.2749 40.3132 40.5241 40.9587 41.1670 41.9394 42.2844 42.9511 46.0209 46.3938 46.7381 46.9687 47.3985 47.5147 47.6179 48.0230 48.0665 48.1199 48.1659 48.1917 48.2294 48.2682 48.2863 48.3508 48.3631 48.3778 48.4162 48.4199 48.4691 48.4864 48.4974 48.5258 48.5343 48.5656 48.5767 48.6377 48.6722 48.7026 48.7504 48.7805 48.8135 48.8343 48.8766 48.8857 48.9264 48.9485 48.9826 49.0101 49.0597 49.0780 49.0914 49.1163 49.1349 49.2099 49.2675 49.3023 49.3743 49.4050 49.4840 49.5256 49.5746 49.6385 49.8099 49.8868 50.0005 50.2695 50.5540 50.8076 51.0289 51.2091 51.4205 51.4443 51.6177 51.8109 52.0301 52.2547 52.6733 52.8728 53.0979 53.3181 53.4023 53.5091 53.6324 53.7663 53.9378 54.2015 54.4666 54.6287 54.7151 54.7963 54.9606 55.3374 55.5783 55.6299 56.6228 56.8821 57.1353 57.6295 57.9843 63.7283 66.3409 67.2452 67.7686 67.8617 68.1244 68.1796 68.3879 68.5970 68.7106 69.1003 69.2922 69.4206 69.5084 69.6686 69.9968 70.2526 70.3808 70.5502 71.0400 71.7548 71.8240 71.8717 72.1359 72.2574 73.3622 73.7165 73.8831 74.0178 74.2454 74.3839 74.5719 74.6138 74.7310 74.8290 74.9200 75.0544 75.1199 75.1809 75.2670 75.3824 75.7996 75.9437 75.9568 76.7969 77.3687 84.8635 87.5754 89.1912 89.2630 271.0645 687.1341 688.5775 688.8461 689.7509 690.6496 691.5757 691.9665 692.9455 693.1219 694.1172 694.3799 694.7030 695.1460 695.2505 695.6364 696.0151 696.3969 696.7170 696.8449 697.4695 698.2450 890.7160 891.1505 899.4045 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 B F F F O 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 0.686327 -0.416836 -0.416819 -0.420818 -0.759931 0.476833 0.463277 0.462786 0.459578 -0.930038 0.451217 -0.942031 0.452094 0.453035 0.454521 -0.937446 0.471672 -0.951074 0.456624 -0.919468 0.449340 -0.897359 0.469947 0.469939 -0.897113 0.469728 0.490036 -0.907141 0.457388 0.463003 -0.949569 0.451659 0.446421 -0.927711 0.453659 0.450010 -0.931305 0.467703 0.466567 -0.915509 0.462602 0.460088 -0.911896 0.461291 0.474098 -0.952614 0.455222 0.450839 -0.942536 0.447305 0.448021 -0.925343 0.466838 0.461518 -0.942335 0.456965 0.459041 -0.897926 0.470464 0.467886 -0.916310 0.459463 0.461099 -0.945505 0.445394 0.453137 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 B F F F O 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 4.3137 9.4168 9.4168 9.4208 8.7599 0.5232 0.5367 0.5372 0.5404 8.9300 0.5488 8.9420 0.5479 0.5470 0.5455 8.9374 0.5283 8.9511 0.5434 8.9195 0.5507 8.8974 0.5301 0.5301 8.8971 0.5303 0.5100 8.9071 0.5426 0.5370 8.9496 0.5483 0.5536 8.9277 0.5463 0.5500 8.9313 0.5323 0.5334 8.9155 0.5374 0.5399 8.9119 0.5387 0.5259 8.9526 0.5448 0.5492 8.9425 0.5527 0.5520 8.9253 0.5332 0.5385 8.9423 0.5430 0.5410 8.8979 0.5295 0.5321 8.9163 0.5405 0.5389 8.9455 0.5546 0.5469 5.0000 9.0000 9.0000 9.0000 8.0000 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 0.6863 -0.4168 -0.4168 -0.4208 -0.7599 0.4768 0.4633 0.4628 0.4596 -0.9300 0.4512 -0.9420 0.4521 0.4530 0.4545 -0.9374 0.4717 -0.9511 0.4566 -0.9195 0.4493 -0.8974 0.4699 0.4699 -0.8971 0.4697 0.4900 -0.9071 0.4574 0.4630 -0.9496 0.4517 0.4464 -0.9277 0.4537 0.4500 -0.9313 0.4677 0.4666 -0.9155 0.4626 0.4601 -0.9119 0.4613 0.4741 -0.9526 0.4552 0.4508 -0.9425 0.4473 0.4480 -0.9253 0.4668 0.4615 -0.9423 0.4570 0.4590 -0.8979 0.4705 0.4679 -0.9163 0.4595 0.4611 -0.9455 0.4454 0.4531 3.6862 0.9779 0.9798 0.9782 1.8976 0.7526 0.8084 0.8092 0.8121 1.6091 0.8182 1.5944 0.8196 0.8101 0.8104 1.6540 0.7973 1.6155 0.8195 1.6187 0.7992 1.6904 0.7639 0.8053 1.6961 0.7648 0.7786 1.6413 0.7794 0.8094 1.5931 0.8192 0.8276 1.6093 0.8242 0.8005 1.6559 0.8057 0.8071 1.6417 0.8118 0.7842 1.6788 0.7916 0.8053 1.5956 0.8232 0.8238 1.5991 0.8207 0.8270 1.6678 0.8036 0.8092 1.6409 0.8217 0.8171 1.6866 0.8012 0.7667 1.6248 0.7743 0.8131 1.5958 0.8288 0.8157 3.6862 0.9779 0.9798 0.9782 1.8976 0.7526 0.8084 0.8092 0.8121 1.6091 0.8182 1.5944 0.8196 0.8101 0.8104 1.6540 0.7973 1.6155 0.8195 1.6187 0.7992 1.6904 0.7639 0.8053 1.6961 0.7648 0.7786 1.6413 0.7794 0.8094 1.5931 0.8192 0.8276 1.6093 0.8242 0.8005 1.6559 0.8057 0.8071 1.6417 0.8118 0.7842 1.6788 0.7916 0.8053 1.5956 0.8232 0.8238 1.5991 0.8207 0.8270 1.6678 0.8036 0.8092 1.6409 0.8217 0.8171 1.6866 0.8012 0.7667 1.6248 0.7743 0.8131 1.5958 0.8288 0.8157 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9003 0.9234 0.8999 0.8738 0.7437 0.1388 0.6713 0.1319 0.6771 0.1293 0.6844 0.1266 0.6999 0.7197 0.1482 0.1191 0.6957 0.7086 0.1427 0.1243 0.6368 0.1580 0.1527 0.6559 0.1383 0.1587 0.7546 0.1444 0.7622 0.6339 0.1688 0.7628 0.6294 0.1208 0.7703 0.6696 0.1407 0.6891 0.6835 0.1732 0.1294 0.6563 0.7524 0.1680 0.6552 0.6680 0.1168 0.1497 0.1280 0.6503 0.7548 0.1463 0.7374 0.5875 0.1393 0.2097 0.6545 0.6741 0.1674 0.7033 0.6793 0.1486 0.6530 0.6853 0.1228 0.6462 0.6598 0.1407 0.6437 0.7650 0.7725 0.6691 0.6873 0.6939 0 1 0 2 0 3 0 4 4 5 4 26 6 17 6 24 7 15 7 21 8 19 8 21 9 10 9 13 9 47 10 57 11 12 11 14 11 64 12 15 15 16 15 40 16 42 17 18 17 37 18 33 19 20 19 32 21 22 21 23 23 27 24 25 24 26 24 65 27 28 27 29 29 51 30 31 30 32 30 55 31 51 33 34 33 35 34 48 36 37 36 38 36 49 36 58 38 54 39 40 39 41 39 56 42 43 42 44 42 52 44 45 45 46 45 47 46 63 48 49 48 50 50 60 51 52 51 53 53 57 54 55 54 56 54 62 57 58 57 59 60 61 60 62 63 64 63 65 -0.034454777 -1925.448111072098 27.57627 -27.04824 0.52802 15.77458 -15.89677 -0.12220 -1.81574 -0.53396 -2.34971 2.41140 6.12930 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 63 64 65 B F F F O 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 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 403.79360959999985 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28;31;34;37;40;43;46;49;52;55;58;61;64/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;;;;;;;;;;;;;;;;;;;;/rA:66nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;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;;s64;s64;/rC:-2.817,-1.6016,-.3379;-1.7563,-.8745,.2168;-2.654,-2.963,-.019;-4.027,-1.158,.2419;-2.8061,-1.3799,-1.7751;-3.5619,-1.7852,-2.2138;-2.0577,2.015,-.9622;2.2742,-2.424,-1.467;3.8612,-2.7294,.6005;.315,4.0633,-1.3109;.9539,3.9947,-.5789;-.5461,-1.9655,-3.5232;.1763,-2.1364,-2.8916;-.4984,3.6934,-.936;-1.3231,-1.8377,-2.9552;1.305,-2.2891,-1.4439;1.2127,-1.3304,-1.2275;-1.882,2.533,-.1514;-2.6651,2.3728,.421;3.6795,-2.9679,1.5306;2.7628,-3.2639,1.5223;4.0544,-2.3259,-1.1542;4.6425,-2.8803,-1.6762;4.3091,-1.3926,-1.3534;-2.5634,1.2281,-2.4901;-3.4277,1.5624,-2.7513;-2.709,.2865,-2.2455;4.6359,.2704,-1.6384;4.0108,.5202,-2.3271;4.2637,.6731,-.8258;3.2823,-.5431,2.842;3.387,.1039,2.117;3.47,-1.4041,2.4145;-3.931,1.8142,1.5249;-3.3856,1.7672,2.3443;-4.0146,.8995,1.2348;-.079,2.0584,1.8923;-.6655,2.109,1.1076;.1745,1.1165,1.9759;.5088,-2.9884,1.0684;.7801,-2.7954,.1432;-.4061,-3.28,1.0015;1.1314,.2774,-.7571;.2698,.4376,-.358;1.1987,.9032,-1.5365;1.341,1.9225,-2.7672;.6685,1.5446,-3.3796;.9327,2.7142,-2.3584;-2.2758,1.7592,3.6863;-1.487,2.0066,3.1713;-2.135,.8046,3.8568;3.318,1.1222,.6153;2.497,.7532,.2193;3.0812,2.0565,.7695;.5914,-.6079,2.4643;1.5425,-.5784,2.7223;.5189,-1.4012,1.8907;1.9904,3.5483,.9345;1.2636,3.0388,1.362;2.2115,4.2511,1.5535;-1.6655,-.9237,3.9737;-2.2434,-1.3239,3.3164;-.8034,-.8395,3.5129;-.5345,.7227,-4.3295;-.4364,-.2238,-4.1002;-1.3045,.9971,-3.7974; 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 1676 RIJ-ON(X) (HFX calculated with O(N)) on functions 1676 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 242 Dim 457 ENuc 3368.4063876222 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 2.069e-02 Time for diagonalization 0.054 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.051 sec Total time needed 0.107 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 403.79360959999985 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28;31;34;37;40;43;46;49;52;55;58;61;64/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;;;;;;;;;;;;;;;;;;;;/rA:66nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;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;;s64;s64;/rC:-2.817,-1.6016,-.3379;-1.7563,-.8745,.2168;-2.654,-2.963,-.019;-4.027,-1.158,.2419;-2.8061,-1.3799,-1.7751;-3.5619,-1.7852,-2.2138;-2.0577,2.015,-.9622;2.2742,-2.424,-1.467;3.8612,-2.7294,.6005;.315,4.0633,-1.3109;.9539,3.9947,-.5789;-.5461,-1.9655,-3.5232;.1763,-2.1364,-2.8916;-.4984,3.6934,-.936;-1.3231,-1.8377,-2.9552;1.305,-2.2891,-1.4439;1.2127,-1.3304,-1.2275;-1.882,2.533,-.1514;-2.6651,2.3728,.421;3.6795,-2.9679,1.5306;2.7628,-3.2639,1.5223;4.0544,-2.3259,-1.1542;4.6425,-2.8803,-1.6762;4.3091,-1.3926,-1.3534;-2.5634,1.2281,-2.4901;-3.4277,1.5624,-2.7513;-2.709,.2865,-2.2455;4.6359,.2704,-1.6384;4.0108,.5202,-2.3271;4.2637,.6731,-.8258;3.2823,-.5431,2.842;3.387,.1039,2.117;3.47,-1.4041,2.4145;-3.931,1.8142,1.5249;-3.3856,1.7672,2.3443;-4.0146,.8995,1.2348;-.079,2.0584,1.8923;-.6655,2.109,1.1076;.1745,1.1165,1.9759;.5088,-2.9884,1.0684;.7801,-2.7954,.1432;-.4061,-3.28,1.0015;1.1314,.2774,-.7571;.2698,.4376,-.358;1.1987,.9032,-1.5365;1.341,1.9225,-2.7672;.6685,1.5446,-3.3796;.9327,2.7142,-2.3584;-2.2758,1.7592,3.6863;-1.487,2.0066,3.1713;-2.135,.8046,3.8568;3.318,1.1222,.6153;2.497,.7532,.2193;3.0812,2.0565,.7695;.5914,-.6079,2.4643;1.5425,-.5784,2.7223;.5189,-1.4012,1.8907;1.9904,3.5483,.9345;1.2636,3.0388,1.362;2.2115,4.2511,1.5535;-1.6655,-.9237,3.9737;-2.2434,-1.3239,3.3164;-.8034,-.8395,3.5129;-.5345,.7227,-4.3295;-.4364,-.2238,-4.1002;-1.3045,.9971,-3.7974; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 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 4673 GEPOL Volume 2741.1216 GEPOL Surface-area 2010.9562 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.5s) Overall time for CPCM initialization 1.6s -1925.64905767 3368.40638762 -5294.05544529 -9408.92965059 4114.87420529 -0.17373544 -3839.20618601 1913.55712834 2.00631908 121.000004608947 121.000004608947 242.000009217894 -124.344395308299 -10.903207705692 -135.247603013990 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.2993 -681.2892 -681.2196 -530.3936 -530.3279 -530.3115 -530.2959 -530.1553 -530.1516 -530.1174 -530.0882 -530.0750 -530.0013 -529.9908 -529.9779 -529.9331 -529.9255 -529.9138 -529.8454 -529.7926 -529.7911 -529.7586 -529.7346 -529.6883 -191.6564 -35.2273 -33.9472 -33.8752 -30.6367 -30.4656 -30.4131 -30.3656 -30.2946 -30.1540 -30.1413 -30.0328 -29.9965 -29.9497 -29.9168 -29.8845 -29.7703 -29.7378 -29.6880 -29.6290 -29.5672 -29.4333 -29.3546 -29.3047 -29.2569 -17.0220 -16.2711 -16.2645 -16.2305 -16.1397 -16.1151 -16.0123 -15.9612 -15.9308 -15.8983 -15.8945 -15.7837 -15.7533 -15.7380 -15.6568 -15.6134 -15.5940 -15.5407 -15.4953 -15.4753 -15.4468 -15.3610 -14.8533 -14.7243 -13.5761 -13.3532 -13.1727 -13.1612 -12.9410 -12.8545 -12.7955 -12.7337 -12.6171 -12.4631 -12.4141 -12.3561 -12.3042 -12.2468 -12.1852 -12.1029 -12.0836 -11.9934 -11.8790 -11.7959 -11.7498 -11.6397 -11.5970 -11.4966 -11.2958 -11.1910 -10.7985 -10.1976 -10.1791 -10.1501 -10.1197 -10.0516 -10.0239 -10.0094 -9.9493 -9.9359 -9.9290 -9.9041 -9.8716 -9.8584 -9.8387 -9.8113 -9.7771 -9.7256 -9.7102 -9.6530 -9.6396 -9.5884 2.1125 3.2140 3.3164 3.5311 4.1901 4.4636 4.5230 4.8300 4.8695 5.1442 5.3394 5.5032 5.6675 6.1703 6.3438 6.5578 6.6845 7.1872 7.4816 7.4885 7.8973 7.9858 8.1085 8.3582 8.5598 8.6908 8.7212 8.8697 8.9021 9.1167 9.1998 9.2483 9.3609 9.4352 9.5860 9.7086 9.8074 9.8266 9.9124 9.9669 10.0252 10.0713 10.2570 10.4938 11.3879 13.1555 13.5634 13.9981 15.5012 21.5196 21.8786 22.1624 22.3743 22.6775 22.8538 22.9142 23.0117 23.1179 23.2726 23.5133 23.5520 23.8103 23.8937 24.2470 24.4050 24.5273 24.6532 24.8252 25.0649 25.1175 25.3812 25.4747 25.5481 25.6660 25.7752 25.9783 26.0656 26.2496 26.3547 26.4702 26.6118 26.6872 26.7099 26.9111 26.9707 27.0314 27.1193 27.5951 27.6977 27.7958 27.9256 28.0286 28.1989 28.3095 28.4128 28.5846 28.7673 28.8179 28.9731 29.2600 29.2755 29.4874 29.5840 29.7546 29.9636 30.0919 30.2888 30.4038 30.5622 30.6617 30.7971 30.8738 31.0484 31.2014 31.3093 31.4068 31.4506 31.6208 31.6839 31.8261 31.9529 32.1228 32.2274 32.2953 32.5788 32.6730 32.7364 32.9337 33.0066 33.0845 33.2709 33.3019 33.5382 33.6192 33.6576 33.8278 33.9167 34.2046 34.2658 34.3914 34.4875 34.7102 35.0191 35.3907 35.4945 35.6355 36.1946 36.2814 36.5323 36.8193 36.9582 37.4760 37.6556 37.8191 37.9169 38.3395 38.6420 38.9029 39.1883 39.5448 39.7500 39.9548 40.2747 40.3132 40.5238 40.9585 41.1669 41.9392 42.2844 42.9517 46.0208 46.3939 46.7380 46.9687 47.3984 47.5146 47.6178 48.0230 48.0664 48.1197 48.1656 48.1917 48.2291 48.2684 48.2862 48.3508 48.3629 48.3777 48.4163 48.4199 48.4690 48.4863 48.4974 48.5260 48.5342 48.5655 48.5767 48.6376 48.6722 48.7024 48.7504 48.7806 48.8133 48.8344 48.8765 48.8854 48.9262 48.9485 48.9824 49.0100 49.0597 49.0780 49.0916 49.1162 49.1349 49.2098 49.2674 49.3021 49.3744 49.4051 49.4842 49.5254 49.5740 49.6385 49.8097 49.8871 50.0005 50.2695 50.5539 50.8076 51.0288 51.2089 51.4203 51.4443 51.6174 51.8108 52.0301 52.2547 52.6731 52.8727 53.0978 53.3181 53.4023 53.5090 53.6323 53.7662 53.9377 54.2019 54.4666 54.6288 54.7152 54.7962 54.9605 55.3373 55.5782 55.6299 56.6226 56.8819 57.1351 57.6295 57.9843 63.7275 66.3404 67.2450 67.7682 67.8610 68.1242 68.1794 68.3877 68.5973 68.7105 69.1003 69.2922 69.4206 69.5084 69.6685 69.9972 70.2526 70.3808 70.5502 71.0400 71.7546 71.8239 71.8715 72.1357 72.2574 73.3616 73.7164 73.8828 74.0179 74.2453 74.3836 74.5720 74.6139 74.7311 74.8291 74.9200 75.0548 75.1199 75.1807 75.2669 75.3823 75.7996 75.9437 75.9568 76.7968 77.3687 84.8626 87.5754 89.1914 89.2627 271.0637 687.1340 688.5772 688.8458 689.7506 690.6494 691.5750 691.9666 692.9453 693.1219 694.1165 694.3793 694.7018 695.1452 695.2503 695.6372 696.0154 696.3970 696.7168 696.8447 697.4694 698.2450 890.7181 891.1515 899.4059 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 B F F F O 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 0.686294 -0.416829 -0.416808 -0.420823 -0.759910 0.476846 0.463302 0.462790 0.459593 -0.930061 0.451222 -0.941966 0.452094 0.453041 0.454458 -0.937456 0.471681 -0.951108 0.456612 -0.919495 0.449344 -0.897360 0.469954 0.469941 -0.897106 0.469730 0.490035 -0.907144 0.457407 0.463008 -0.949576 0.451650 0.446433 -0.927745 0.453645 0.450041 -0.931309 0.467696 0.466576 -0.915520 0.462609 0.460094 -0.911902 0.461297 0.474091 -0.952618 0.455218 0.450830 -0.942530 0.447286 0.448012 -0.925328 0.466842 0.461508 -0.942344 0.456965 0.459055 -0.897925 0.470463 0.467883 -0.916308 0.459474 0.461093 -0.945477 0.445403 0.453133 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 B F F F O 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 4.3137 9.4168 9.4168 9.4208 8.7599 0.5232 0.5367 0.5372 0.5404 8.9301 0.5488 8.9420 0.5479 0.5470 0.5455 8.9375 0.5283 8.9511 0.5434 8.9195 0.5507 8.8974 0.5300 0.5301 8.8971 0.5303 0.5100 8.9071 0.5426 0.5370 8.9496 0.5484 0.5536 8.9277 0.5464 0.5500 8.9313 0.5323 0.5334 8.9155 0.5374 0.5399 8.9119 0.5387 0.5259 8.9526 0.5448 0.5492 8.9425 0.5527 0.5520 8.9253 0.5332 0.5385 8.9423 0.5430 0.5409 8.8979 0.5295 0.5321 8.9163 0.5405 0.5389 8.9455 0.5546 0.5469 5.0000 9.0000 9.0000 9.0000 8.0000 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 0.6863 -0.4168 -0.4168 -0.4208 -0.7599 0.4768 0.4633 0.4628 0.4596 -0.9301 0.4512 -0.9420 0.4521 0.4530 0.4545 -0.9375 0.4717 -0.9511 0.4566 -0.9195 0.4493 -0.8974 0.4700 0.4699 -0.8971 0.4697 0.4900 -0.9071 0.4574 0.4630 -0.9496 0.4516 0.4464 -0.9277 0.4536 0.4500 -0.9313 0.4677 0.4666 -0.9155 0.4626 0.4601 -0.9119 0.4613 0.4741 -0.9526 0.4552 0.4508 -0.9425 0.4473 0.4480 -0.9253 0.4668 0.4615 -0.9423 0.4570 0.4591 -0.8979 0.4705 0.4679 -0.9163 0.4595 0.4611 -0.9455 0.4454 0.4531 3.6863 0.9779 0.9798 0.9782 1.8976 0.7526 0.8084 0.8092 0.8121 1.6091 0.8181 1.5945 0.8196 0.8101 0.8104 1.6540 0.7973 1.6155 0.8195 1.6187 0.7992 1.6904 0.7639 0.8053 1.6961 0.7648 0.7786 1.6413 0.7794 0.8094 1.5931 0.8192 0.8276 1.6093 0.8242 0.8005 1.6559 0.8057 0.8071 1.6417 0.8118 0.7842 1.6788 0.7916 0.8053 1.5956 0.8232 0.8239 1.5991 0.8207 0.8270 1.6678 0.8036 0.8092 1.6409 0.8217 0.8171 1.6866 0.8012 0.7667 1.6248 0.7743 0.8131 1.5958 0.8288 0.8157 3.6863 0.9779 0.9798 0.9782 1.8976 0.7526 0.8084 0.8092 0.8121 1.6091 0.8181 1.5945 0.8196 0.8101 0.8104 1.6540 0.7973 1.6155 0.8195 1.6187 0.7992 1.6904 0.7639 0.8053 1.6961 0.7648 0.7786 1.6413 0.7794 0.8094 1.5931 0.8192 0.8276 1.6093 0.8242 0.8005 1.6559 0.8057 0.8071 1.6417 0.8118 0.7842 1.6788 0.7916 0.8053 1.5956 0.8232 0.8239 1.5991 0.8207 0.8270 1.6678 0.8036 0.8092 1.6409 0.8217 0.8171 1.6866 0.8012 0.7667 1.6248 0.7743 0.8131 1.5958 0.8288 0.8157 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9003 0.9234 0.8998 0.8739 0.7437 0.1388 0.6713 0.1319 0.6771 0.1293 0.6844 0.1266 0.6999 0.7197 0.1482 0.1191 0.6957 0.7086 0.1427 0.1243 0.6368 0.1580 0.1527 0.6559 0.1383 0.1587 0.7546 0.1444 0.7622 0.6338 0.1688 0.7628 0.6294 0.1208 0.7703 0.6696 0.1407 0.6891 0.6835 0.1732 0.1294 0.6563 0.7523 0.1680 0.6552 0.6680 0.1168 0.1497 0.1281 0.6503 0.7548 0.1463 0.7373 0.5875 0.1393 0.2097 0.6545 0.6741 0.1674 0.7033 0.6793 0.1486 0.6530 0.6854 0.1228 0.6462 0.6598 0.1407 0.6437 0.7650 0.7724 0.6691 0.6874 0.6939 0 1 0 2 0 3 0 4 4 5 4 26 6 17 6 24 7 15 7 21 8 19 8 21 9 10 9 13 9 47 10 57 11 12 11 14 11 64 12 15 15 16 15 40 16 42 17 18 17 37 18 33 19 20 19 32 21 22 21 23 23 27 24 25 24 26 24 65 27 28 27 29 29 51 30 31 30 32 30 55 31 51 33 34 33 35 34 48 36 37 36 38 36 49 36 58 38 54 39 40 39 41 39 56 42 43 42 44 42 52 44 45 45 46 45 47 46 63 48 49 48 50 50 60 51 52 51 53 53 57 54 55 54 56 54 62 57 58 57 59 60 61 60 62 63 64 63 65 -0.034454777 -1925.448116180160 27.57627 -27.04814 0.52813 15.77458 -15.89718 -0.12260 -1.81574 -0.53445 -2.35020 2.41192 6.13062