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:-2.5885,-1.6469,-.0147;-1.5466,-.7278,-.0908;-2.1132,-2.8896,.459;-3.5429,-1.1771,.9308;-3.1729,-1.7728,-1.3378;-3.8032,-2.4948,-1.3753;-1.3672,1.8317,-1.3861;2.4778,-2.2917,-1.8391;3.7717,-3.1237,.5397;.5138,4.364,-1.1691;1.1509,4.1984,-.4594;-1.0071,-1.5816,-3.2952;-.1724,-1.8847,-2.9143;-.2885,3.892,-.8906;-1.6928,-1.8218,-2.6552;1.5447,-2.0256,-1.826;1.5626,-1.0485,-1.7242;-1.3881,2.347,-.5534;-2.2727,2.1774,-.1498;3.4221,-3.2022,1.438;2.4614,-3.2612,1.3125;4.3266,-2.5073,-1.2669;4.9675,-2.9917,-1.7886;4.7956,-1.7024,-.933;-4.1503,.7397,-2.3795;-4.2752,1.2843,-1.597;-3.9126,-.1367,-2.0337;5.5873,-.4302,-.1617;4.9125,.2769,-.0433;5.7572,-.733,.7335;3.3226,-.6713,2.6588;3.3965,-.0558,1.911;3.4441,-1.5639,2.2799;-3.6902,1.7707,.748;-3.3644,2.0229,1.6459;-3.719,.8075,.7907;.0834,1.9809,1.6899;-.4366,1.9931,.856;.2692,1.0344,1.9084;.7496,-2.7292,.6661;.967,-2.4864,-.2626;-.1727,-3.0137,.654;1.4559,.5867,-1.2674;.6217,.5869,-.7867;1.361,1.2935,-1.9837;1.076,2.436,-3.036;.1878,2.1837,-3.3338;.942,3.2321,-2.4745;-2.4656,2.1411,3.1386;-1.5749,2.3209,2.8035;-2.3945,1.2131,3.4402;3.4872,1.1059,.4126;2.7563,.8802,-.2069;3.2767,2.0138,.7005;.6144,-.5512,2.3967;1.5481,-.5845,2.7075;.5747,-1.2522,1.7148;2.1675,3.4331,1.1305;1.3857,2.8766,1.412;2.349,4.0234,1.8633;-1.9987,-.5678,3.6122;-2.5068,-.966,2.8996;-1.073,-.6372,3.3244;-1.4506,1.1316,-3.0542;-1.2046,.1865,-3.161;-2.4257,1.1296,-3.044; 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 3391.9266274964 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.971e-02 Time for diagonalization 0.056 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.070 sec Total time needed 0.127 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 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:-2.5885,-1.6469,-.0147;-1.5466,-.7278,-.0908;-2.1132,-2.8896,.459;-3.5429,-1.1771,.9308;-3.1729,-1.7728,-1.3378;-3.8032,-2.4948,-1.3753;-1.3672,1.8317,-1.3861;2.4778,-2.2917,-1.8391;3.7717,-3.1237,.5397;.5138,4.364,-1.1691;1.1509,4.1984,-.4594;-1.0071,-1.5816,-3.2952;-.1724,-1.8847,-2.9143;-.2885,3.892,-.8906;-1.6928,-1.8218,-2.6552;1.5447,-2.0256,-1.826;1.5626,-1.0485,-1.7242;-1.3881,2.347,-.5534;-2.2727,2.1774,-.1498;3.4221,-3.2022,1.438;2.4614,-3.2612,1.3125;4.3266,-2.5073,-1.2669;4.9675,-2.9917,-1.7886;4.7956,-1.7024,-.933;-4.1503,.7397,-2.3795;-4.2752,1.2843,-1.597;-3.9126,-.1367,-2.0337;5.5873,-.4302,-.1617;4.9125,.2769,-.0433;5.7572,-.733,.7335;3.3226,-.6713,2.6588;3.3965,-.0558,1.911;3.4441,-1.5639,2.2799;-3.6902,1.7707,.748;-3.3644,2.0229,1.6459;-3.719,.8075,.7907;.0834,1.9809,1.6899;-.4366,1.9931,.856;.2692,1.0344,1.9084;.7496,-2.7292,.6661;.967,-2.4864,-.2626;-.1727,-3.0137,.654;1.4559,.5867,-1.2674;.6217,.5869,-.7867;1.361,1.2935,-1.9837;1.076,2.436,-3.036;.1878,2.1837,-3.3338;.942,3.2321,-2.4745;-2.4656,2.1411,3.1386;-1.5749,2.3209,2.8035;-2.3945,1.2131,3.4402;3.4872,1.1059,.4126;2.7563,.8802,-.2069;3.2767,2.0138,.7005;.6144,-.5512,2.3967;1.5481,-.5845,2.7075;.5747,-1.2522,1.7148;2.1675,3.4331,1.1305;1.3857,2.8766,1.412;2.349,4.0234,1.8633;-1.9987,-.5678,3.6122;-2.5068,-.966,2.8996;-1.073,-.6372,3.3244;-1.4506,1.1316,-3.0542;-1.2046,.1865,-3.161;-2.4257,1.1296,-3.044; -1925.52744164 3391.92662750 -5317.45406914 -9457.19288296 4139.73881382 -3839.22666726 1913.69922562 2.00618081 121.000132776964 121.000132776964 242.000265553928 -124.331313066495 -10.901772992986 -135.233086059481 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 -679.0329 -678.9567 -678.8274 -528.4732 -528.2953 -528.2720 -528.1318 -527.9072 -527.8002 -527.7625 -527.7167 -527.6542 -527.5792 -527.5172 -527.5055 -527.4877 -527.4197 -527.3923 -527.3757 -527.3593 -527.3529 -527.2944 -527.1663 -527.0390 -189.3126 -32.8746 -31.5811 -31.5605 -28.6482 -28.4184 -28.2409 -28.1574 -27.9176 -27.8410 -27.7407 -27.7022 -27.6036 -27.5544 -27.4699 -27.4196 -27.4046 -27.3709 -27.3295 -27.2037 -27.1675 -27.1251 -26.9171 -26.8865 -26.7259 -14.7041 -14.4640 -14.2980 -14.1417 -14.1111 -13.8970 -13.8311 -13.7872 -13.7200 -13.5609 -13.5236 -13.4873 -13.4076 -13.3980 -13.2530 -13.2438 -13.1639 -13.0848 -13.0516 -12.9926 -12.9275 -12.7664 -12.4895 -12.3285 -11.4842 -11.3608 -11.0659 -10.8125 -10.5985 -10.4929 -10.4255 -10.3188 -10.1416 -10.0869 -10.0450 -9.8610 -9.7839 -9.7368 -9.5969 -9.5465 -9.5010 -9.4392 -9.3868 -9.2693 -9.2199 -9.1346 -8.9628 -8.9378 -8.8031 -8.6914 -8.4574 -8.3058 -8.1202 -8.0415 -7.9528 -7.7749 -7.7012 -7.5958 -7.5659 -7.5349 -7.5132 -7.4631 -7.4216 -7.3872 -7.2641 -7.2475 -7.2273 -7.1274 -7.1133 -7.0854 -7.0024 -6.8039 4.3279 4.9936 5.4432 5.9450 6.0271 6.2173 6.2346 6.9460 7.3771 7.3888 7.7413 7.9359 7.9933 8.3831 8.6292 8.6904 9.0839 9.3094 9.6097 9.7804 10.0461 10.1160 10.4332 10.4881 10.6798 10.8324 10.9571 11.0987 11.2316 11.4156 11.4671 11.5104 11.5701 11.6049 11.7563 11.8770 11.9545 12.2291 12.2643 12.4188 12.4814 12.6251 12.7359 13.2479 14.1275 15.6761 16.3762 16.5446 18.2217 23.7335 24.0780 24.4610 24.7879 24.8924 25.0215 25.3713 25.4429 25.5528 25.6107 25.8394 26.2058 26.4433 26.4728 26.6400 26.7899 26.9428 27.0131 27.1891 27.2768 27.4495 27.5365 27.6815 27.8395 27.9775 28.0326 28.2664 28.4518 28.5936 28.7404 28.8777 28.9578 29.0343 29.1312 29.3339 29.3875 29.5146 29.5743 29.8221 29.9762 30.0864 30.2262 30.4933 30.5804 30.6975 30.8801 30.9223 30.9457 31.1269 31.3504 31.4913 31.6191 31.7975 31.9913 32.0167 32.2403 32.3153 32.4857 32.5961 32.7461 32.8281 32.8657 33.1760 33.2521 33.3947 33.5797 33.6947 33.9238 33.9747 34.0451 34.3144 34.4327 34.4798 34.5242 34.6314 34.9424 35.0299 35.2209 35.3630 35.4514 35.5262 35.6929 35.8274 35.9390 36.2193 36.2590 36.3322 36.5173 36.7866 36.9727 37.2145 37.2598 37.4558 37.8755 38.1126 38.6092 38.7410 39.0734 39.2077 39.3418 39.4821 39.7699 39.8189 39.9196 40.0875 40.1867 40.2503 40.8823 41.1052 41.4825 41.6421 41.8935 42.2400 42.4712 42.6963 42.7946 43.5336 43.8177 44.6113 45.3801 46.1850 48.5096 48.7302 48.8075 49.0744 49.5848 49.8353 50.0522 50.2397 50.3374 50.3704 50.4540 50.5027 50.5162 50.5721 50.6199 50.6621 50.7539 50.8133 50.8732 50.9379 50.9494 50.9699 50.9865 51.0246 51.0823 51.1114 51.1285 51.1533 51.2093 51.2245 51.2698 51.2935 51.3043 51.3252 51.3789 51.3949 51.4409 51.4484 51.4705 51.5041 51.5815 51.6255 51.6597 51.6973 51.7914 51.8633 51.8833 51.9406 51.9813 52.0353 52.1596 52.2299 52.4150 52.5362 52.6194 52.7481 52.9316 53.1975 53.2873 53.4680 53.6264 53.7476 54.0983 54.2046 54.5989 54.6765 54.8812 55.0639 55.2338 55.2550 55.6472 55.7504 55.8472 55.8735 56.0537 56.2498 56.4142 56.6352 56.8350 57.0816 57.1614 57.2656 57.3266 57.8305 58.0583 58.3870 58.6176 59.5924 59.5994 60.1513 60.6973 66.5020 68.8175 69.1478 69.6249 69.6958 69.7222 70.0283 70.2360 70.3694 70.4789 71.0158 71.2714 71.3921 71.6527 71.8827 72.2097 72.3640 72.5334 72.5826 73.0050 73.4106 73.5329 74.3745 74.4790 75.2758 75.5282 76.1067 76.1579 76.2841 76.4391 76.4755 76.5725 76.8367 77.0596 77.2462 77.2735 77.5147 77.6860 77.8578 77.9948 78.0890 78.4256 78.5629 78.6560 79.1007 79.8824 87.0551 90.7236 91.7843 92.0177 273.3121 689.7714 690.4770 691.0605 692.1074 692.8758 693.9276 694.5585 695.2223 695.3489 695.9636 696.2908 696.4633 696.6875 697.3619 697.8047 698.2482 698.4089 698.7110 699.3680 699.6896 701.0377 893.2736 893.5537 902.6110 -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 0.701125 -0.402558 -0.407370 -0.420175 -0.738856 0.429362 0.450378 0.450831 0.425176 -0.888868 0.431766 -0.890180 0.441304 0.443940 0.455882 -0.913855 0.463655 -0.940741 0.458799 -0.894728 0.447588 -0.879831 0.419548 0.460839 -0.875863 0.427894 0.454278 -0.873270 0.470196 0.421134 -0.909922 0.426760 0.433586 -0.914837 0.452746 0.445223 -0.941758 0.459214 0.465775 -0.916317 0.454054 0.463002 -0.906894 0.441952 0.475134 -0.896742 0.450403 0.448942 -0.897105 0.429973 0.441075 -0.929481 0.467464 0.458415 -0.926105 0.455837 0.457460 -0.885397 0.466287 0.417902 -0.883895 0.445039 0.448034 -0.924077 0.452163 0.448690 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 4.2989 9.4026 9.4074 9.4202 8.7389 0.5706 0.5496 0.5492 0.5748 8.8889 0.5682 8.8902 0.5587 0.5561 0.5441 8.9139 0.5363 8.9407 0.5412 8.8947 0.5524 8.8798 0.5805 0.5392 8.8759 0.5721 0.5457 8.8733 0.5298 0.5789 8.9099 0.5732 0.5664 8.9148 0.5473 0.5548 8.9418 0.5408 0.5342 8.9163 0.5459 0.5370 8.9069 0.5580 0.5249 8.8967 0.5496 0.5511 8.8971 0.5700 0.5589 8.9295 0.5325 0.5416 8.9261 0.5442 0.5425 8.8854 0.5337 0.5821 8.8839 0.5550 0.5520 8.9241 0.5478 0.5513 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 0.7011 -0.4026 -0.4074 -0.4202 -0.7389 0.4294 0.4504 0.4508 0.4252 -0.8889 0.4318 -0.8902 0.4413 0.4439 0.4559 -0.9139 0.4637 -0.9407 0.4588 -0.8947 0.4476 -0.8798 0.4195 0.4608 -0.8759 0.4279 0.4543 -0.8733 0.4702 0.4211 -0.9099 0.4268 0.4336 -0.9148 0.4527 0.4452 -0.9418 0.4592 0.4658 -0.9163 0.4541 0.4630 -0.9069 0.4420 0.4751 -0.8967 0.4504 0.4489 -0.8971 0.4300 0.4411 -0.9295 0.4675 0.4584 -0.9261 0.4558 0.4575 -0.8854 0.4663 0.4179 -0.8839 0.4450 0.4480 -0.9241 0.4522 0.4487 3.6629 0.9996 1.0069 0.9900 1.8919 0.7932 0.8290 0.8130 0.8350 1.6517 0.8285 1.6537 0.8172 0.8186 0.8047 1.6616 0.8022 1.6347 0.8207 1.6381 0.8153 1.6645 0.8046 0.8140 1.6541 0.8114 0.8107 1.6700 0.8014 0.8070 1.6241 0.8396 0.8392 1.6371 0.8253 0.8124 1.6355 0.8145 0.8122 1.6616 0.8213 0.7979 1.6768 0.8080 0.8059 1.6683 0.8085 0.8262 1.6481 0.8280 0.8301 1.6566 0.8031 0.8123 1.6584 0.8202 0.8152 1.6652 0.8069 0.8066 1.6534 0.8027 0.8164 1.6490 0.8248 0.8204 3.6629 0.9996 1.0069 0.9900 1.8919 0.7932 0.8290 0.8130 0.8350 1.6517 0.8285 1.6537 0.8172 0.8186 0.8047 1.6616 0.8022 1.6347 0.8207 1.6381 0.8153 1.6645 0.8046 0.8140 1.6541 0.8114 0.8107 1.6700 0.8014 0.8070 1.6241 0.8396 0.8392 1.6371 0.8253 0.8124 1.6355 0.8145 0.8122 1.6616 0.8213 0.7979 1.6768 0.8080 0.8059 1.6683 0.8085 0.8262 1.6481 0.8280 0.8301 1.6566 0.8031 0.8123 1.6584 0.8202 0.8152 1.6652 0.8069 0.8066 1.6534 0.8027 0.8164 1.6490 0.8248 0.8204 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9205 0.8916 0.8293 0.8809 0.7834 0.1006 0.6633 0.1485 0.7131 0.7368 0.7355 0.7169 0.1576 0.7357 0.7118 0.1548 0.6549 0.1650 0.1434 0.6399 0.1520 0.1715 0.7163 0.1424 0.8028 0.6349 0.1765 0.7814 0.7031 0.1252 0.6583 0.7981 0.1424 0.7143 0.6949 0.1614 0.1169 0.6554 0.7276 0.1692 0.6474 0.6369 0.1893 0.1658 0.6511 0.7135 0.1349 0.7506 0.5748 0.1472 0.2275 0.7220 0.6683 0.7374 0.6931 0.1375 0.6521 0.6867 0.1228 0.6578 0.6708 0.1012 0.6096 0.8040 0.7540 0.7128 0.6662 0.6922 0 1 0 2 0 3 0 4 4 5 4 26 6 17 6 63 7 15 8 19 9 10 9 13 9 47 11 12 11 14 11 64 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 28 51 30 31 30 32 30 55 31 51 33 34 33 35 34 48 36 37 36 38 36 58 38 54 39 40 39 41 39 56 42 43 42 44 42 52 44 45 45 46 45 47 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 -0.035216667 -1925.319637838345 26.06883 -24.47286 1.59597 14.87636 -15.89130 -1.01495 -2.63746 2.12633 -0.51113 1.95921 4.97991 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:-2.5879,-1.6474,-.0145;-1.5452,-.7295,-.0906;-2.1137,-2.8905,.4595;-3.542,-1.1763,.9308;-3.1726,-1.773,-1.3376;-3.8028,-2.4949,-1.3753;-1.3672,1.8322,-1.3864;2.477,-2.2917,-1.8395;3.7724,-3.125,.5402;.5141,4.3641,-1.1694;1.1503,4.1991,-.4587;-1.0072,-1.5812,-3.2966;-.1723,-1.884,-2.9158;-.2887,3.8928,-.8911;-1.6925,-1.8213,-2.656;1.5442,-2.0248,-1.8269;1.5631,-1.0476,-1.7248;-1.3882,2.3476,-.5537;-2.2726,2.1776,-.15;3.4218,-3.2015,1.4383;2.4615,-3.2644,1.3115;4.3266,-2.5075,-1.2657;4.9677,-2.9924,-1.7865;4.7954,-1.702,-.9322;-4.1515,.7394,-2.3797;-4.276,1.2839,-1.597;-3.9123,-.1366,-2.0339;5.5882,-.4307,-.1595;4.9124,.2762,-.0437;5.7531,-.7349,.7369;3.3227,-.6713,2.6581;3.3987,-.0568,1.9095;3.4456,-1.5645,2.2813;-3.6897,1.7708,.7489;-3.3656,2.0221,1.6476;-3.7184,.8075,.7906;.0835,1.9805,1.6893;-.4378,1.993,.8562;.27,1.0342,1.9072;.7497,-2.7292,.6659;.9668,-2.4879,-.2631;-.1726,-3.0142,.6543;1.4564,.5878,-1.268;.6221,.5871,-.7874;1.3601,1.2925,-1.9859;1.0762,2.4369,-3.0371;.1881,2.1838,-3.3347;.9415,3.233,-2.4759;-2.4655,2.1418,3.1401;-1.575,2.3213,2.8044;-2.3953,1.2133,3.4402;3.4866,1.1059,.4134;2.7586,.8817,-.2101;3.2781,2.0152,.6978;.615,-.5515,2.3963;1.5481,-.5875,2.7083;.5737,-1.2532,1.7153;2.1689,3.431,1.1322;1.3795,2.8845,1.412;2.3504,4.0248,1.8621;-1.9984,-.5683,3.6126;-2.5064,-.9656,2.8995;-1.0727,-.6374,3.3247;-1.4507,1.1322,-3.0547;-1.2044,.1866,-3.1574;-2.4258,1.1296,-3.0429; 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 3391.7117380442 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.971e-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 0.121 sec Total time needed 0.176 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 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:-2.5879,-1.6474,-.0145;-1.5452,-.7295,-.0906;-2.1137,-2.8905,.4595;-3.542,-1.1763,.9308;-3.1726,-1.773,-1.3376;-3.8028,-2.4949,-1.3753;-1.3672,1.8322,-1.3864;2.477,-2.2917,-1.8395;3.7724,-3.125,.5402;.5141,4.3641,-1.1694;1.1503,4.1991,-.4587;-1.0072,-1.5812,-3.2966;-.1723,-1.884,-2.9158;-.2887,3.8928,-.8911;-1.6925,-1.8213,-2.656;1.5442,-2.0248,-1.8269;1.5631,-1.0476,-1.7248;-1.3882,2.3476,-.5537;-2.2726,2.1776,-.15;3.4218,-3.2015,1.4383;2.4615,-3.2644,1.3115;4.3266,-2.5075,-1.2657;4.9677,-2.9924,-1.7865;4.7954,-1.702,-.9322;-4.1515,.7394,-2.3797;-4.276,1.2839,-1.597;-3.9123,-.1366,-2.0339;5.5882,-.4307,-.1595;4.9124,.2762,-.0437;5.7531,-.7349,.7369;3.3227,-.6713,2.6581;3.3987,-.0568,1.9095;3.4456,-1.5645,2.2813;-3.6897,1.7708,.7489;-3.3656,2.0221,1.6476;-3.7184,.8075,.7906;.0835,1.9805,1.6893;-.4378,1.993,.8562;.27,1.0342,1.9072;.7497,-2.7292,.6659;.9668,-2.4879,-.2631;-.1726,-3.0142,.6543;1.4564,.5878,-1.268;.6221,.5871,-.7874;1.3601,1.2925,-1.9859;1.0762,2.4369,-3.0371;.1881,2.1838,-3.3347;.9415,3.233,-2.4759;-2.4655,2.1418,3.1401;-1.575,2.3213,2.8044;-2.3953,1.2133,3.4402;3.4866,1.1059,.4134;2.7586,.8817,-.2101;3.2781,2.0152,.6978;.615,-.5515,2.3963;1.5481,-.5875,2.7083;.5737,-1.2532,1.7153;2.1689,3.431,1.1322;1.3795,2.8845,1.412;2.3504,4.0248,1.8621;-1.9984,-.5683,3.6126;-2.5064,-.9656,2.8995;-1.0727,-.6374,3.3247;-1.4507,1.1322,-3.0547;-1.2044,.1866,-3.1574;-2.4258,1.1296,-3.0429; -1925.52738346 3391.71173804 -5317.23912151 -9456.77198338 4139.53286187 -3839.22407069 1913.69668722 2.00618212 121.000134489639 121.000134489639 242.000268979278 -124.330965538936 -10.901679244631 -135.232644783567 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 -679.0347 -678.9571 -678.8295 -528.4743 -528.2936 -528.2707 -528.1243 -527.8963 -527.8007 -527.7631 -527.7162 -527.6494 -527.5825 -527.5079 -527.5068 -527.4878 -527.4185 -527.3978 -527.3784 -527.3645 -527.3552 -527.2930 -527.1558 -527.0405 -189.3141 -32.8759 -31.5819 -31.5623 -28.6436 -28.4157 -28.2361 -28.1519 -27.9154 -27.8409 -27.7400 -27.6969 -27.6038 -27.5519 -27.4714 -27.4196 -27.4050 -27.3703 -27.3288 -27.1995 -27.1681 -27.1272 -26.9191 -26.8798 -26.7262 -14.7054 -14.4613 -14.2873 -14.1395 -14.1053 -13.8934 -13.8298 -13.7866 -13.7144 -13.5613 -13.5235 -13.4884 -13.4074 -13.3941 -13.2504 -13.2448 -13.1638 -13.0807 -13.0505 -12.9914 -12.9301 -12.7679 -12.4907 -12.3298 -11.4810 -11.3595 -11.0612 -10.8133 -10.5978 -10.4917 -10.4260 -10.3156 -10.1413 -10.0879 -10.0462 -9.8607 -9.7844 -9.7372 -9.5954 -9.5453 -9.4959 -9.4383 -9.3823 -9.2715 -9.2212 -9.1326 -8.9632 -8.9393 -8.8046 -8.6898 -8.4586 -8.3049 -8.1167 -8.0372 -7.9524 -7.7632 -7.7013 -7.5919 -7.5640 -7.5351 -7.5144 -7.4644 -7.4159 -7.3897 -7.2615 -7.2490 -7.2296 -7.1322 -7.1161 -7.0848 -6.9918 -6.8052 4.3297 4.9914 5.4447 5.9432 6.0286 6.2159 6.2333 6.9459 7.3793 7.3862 7.7460 7.9345 7.9956 8.3816 8.6273 8.6906 9.0838 9.3057 9.6078 9.7801 10.0427 10.1161 10.4324 10.4859 10.6798 10.8313 10.9539 11.0962 11.2354 11.4135 11.4648 11.5051 11.5733 11.6035 11.7517 11.8838 11.9548 12.2323 12.2627 12.4209 12.4785 12.6253 12.7463 13.2482 14.1247 15.6760 16.3733 16.5448 18.2211 23.7326 24.0843 24.4622 24.7872 24.8929 25.0217 25.3705 25.4405 25.5562 25.6101 25.8429 26.2086 26.4461 26.4726 26.6377 26.7918 26.9427 27.0139 27.1873 27.2769 27.4503 27.5342 27.6849 27.8389 27.9776 28.0364 28.2670 28.4504 28.5943 28.7401 28.8800 28.9604 29.0320 29.1344 29.3355 29.3877 29.5138 29.5746 29.8215 29.9780 30.0854 30.2264 30.4940 30.5813 30.6973 30.8743 30.9227 30.9447 31.1272 31.3522 31.4888 31.6155 31.7959 31.9926 32.0279 32.2397 32.3137 32.4883 32.5934 32.7442 32.8249 32.8654 33.1768 33.2580 33.3932 33.5785 33.6930 33.9187 33.9743 34.0441 34.3142 34.4355 34.4783 34.5217 34.6349 34.9362 35.0314 35.2232 35.3638 35.4545 35.5175 35.6901 35.8280 35.9398 36.2227 36.2594 36.3279 36.5165 36.7849 36.9752 37.2089 37.2563 37.4585 37.8873 38.1208 38.6116 38.7393 39.0694 39.2047 39.3415 39.4736 39.7633 39.8066 39.9144 40.0857 40.1870 40.2457 40.8772 41.1075 41.4848 41.6409 41.8931 42.2290 42.4735 42.6929 42.7962 43.5325 43.8095 44.6133 45.3735 46.1807 48.5057 48.7300 48.8070 49.0735 49.5858 49.8374 50.0554 50.2393 50.3407 50.3706 50.4548 50.5062 50.5174 50.5780 50.6234 50.6639 50.7553 50.8145 50.8778 50.9395 50.9492 50.9678 50.9900 51.0250 51.0833 51.1133 51.1302 51.1546 51.2116 51.2261 51.2692 51.2911 51.3031 51.3291 51.3772 51.3956 51.4380 51.4531 51.4706 51.5051 51.5881 51.6265 51.6624 51.6964 51.7934 51.8625 51.8804 51.9388 51.9804 52.0356 52.1601 52.2315 52.4159 52.5354 52.6173 52.7469 52.9320 53.1983 53.2916 53.4680 53.6264 53.7509 54.0962 54.2026 54.5979 54.6730 54.8847 55.0650 55.2361 55.2587 55.6512 55.7550 55.8420 55.8763 56.0536 56.2477 56.4145 56.6359 56.8309 57.0847 57.1614 57.2678 57.3341 57.8321 58.0562 58.3869 58.6159 59.5933 59.5991 60.1490 60.6965 66.4999 68.8178 69.1426 69.5914 69.6928 69.7084 70.0179 70.2333 70.3670 70.4795 71.0096 71.2695 71.3847 71.6487 71.8851 72.2133 72.3662 72.5408 72.5803 73.0128 73.4038 73.5612 74.3694 74.4721 75.2829 75.5258 76.0965 76.1457 76.2695 76.4372 76.4672 76.5710 76.8282 77.0519 77.2193 77.2639 77.5358 77.6890 77.8537 77.9797 78.0731 78.4342 78.5626 78.6711 79.1296 79.8731 87.0529 90.7209 91.7871 92.0123 273.3091 689.7694 690.4717 691.0646 692.1037 692.8779 693.9247 694.5546 695.2187 695.3437 695.9536 696.2915 696.4619 696.6814 697.3570 697.8030 698.2502 698.4094 698.7109 699.3721 699.6853 701.0349 893.2705 893.5508 902.6085 -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 0.701153 -0.402437 -0.407404 -0.420247 -0.738898 0.429406 0.450185 0.450742 0.425183 -0.888699 0.431455 -0.890021 0.441291 0.443965 0.455796 -0.913776 0.463553 -0.940682 0.458800 -0.894824 0.447551 -0.879780 0.419525 0.460684 -0.875705 0.427837 0.454219 -0.873064 0.469928 0.421065 -0.910236 0.427091 0.433693 -0.914849 0.452672 0.445213 -0.941906 0.459164 0.466078 -0.916172 0.454049 0.462876 -0.906829 0.442023 0.475046 -0.896720 0.450387 0.449020 -0.896995 0.429895 0.441021 -0.929566 0.467582 0.458755 -0.926119 0.456022 0.457528 -0.885471 0.466552 0.417708 -0.883876 0.444957 0.447920 -0.923944 0.451998 0.448631 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 4.2988 9.4024 9.4074 9.4202 8.7389 0.5706 0.5498 0.5493 0.5748 8.8887 0.5685 8.8900 0.5587 0.5560 0.5442 8.9138 0.5364 8.9407 0.5412 8.8948 0.5524 8.8798 0.5805 0.5393 8.8757 0.5722 0.5458 8.8731 0.5301 0.5789 8.9102 0.5729 0.5663 8.9148 0.5473 0.5548 8.9419 0.5408 0.5339 8.9162 0.5460 0.5371 8.9068 0.5580 0.5250 8.8967 0.5496 0.5510 8.8970 0.5701 0.5590 8.9296 0.5324 0.5412 8.9261 0.5440 0.5425 8.8855 0.5334 0.5823 8.8839 0.5550 0.5521 8.9239 0.5480 0.5514 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 0.7012 -0.4024 -0.4074 -0.4202 -0.7389 0.4294 0.4502 0.4507 0.4252 -0.8887 0.4315 -0.8900 0.4413 0.4440 0.4558 -0.9138 0.4636 -0.9407 0.4588 -0.8948 0.4476 -0.8798 0.4195 0.4607 -0.8757 0.4278 0.4542 -0.8731 0.4699 0.4211 -0.9102 0.4271 0.4337 -0.9148 0.4527 0.4452 -0.9419 0.4592 0.4661 -0.9162 0.4540 0.4629 -0.9068 0.4420 0.4750 -0.8967 0.4504 0.4490 -0.8970 0.4299 0.4410 -0.9296 0.4676 0.4588 -0.9261 0.4560 0.4575 -0.8855 0.4666 0.4177 -0.8839 0.4450 0.4479 -0.9239 0.4520 0.4486 3.6629 0.9998 1.0068 0.9899 1.8918 0.7932 0.8292 0.8130 0.8350 1.6517 0.8288 1.6539 0.8172 0.8186 0.8047 1.6616 0.8024 1.6347 0.8207 1.6379 0.8153 1.6646 0.8046 0.8141 1.6542 0.8114 0.8108 1.6703 0.8017 0.8072 1.6239 0.8394 0.8390 1.6371 0.8254 0.8124 1.6352 0.8145 0.8120 1.6617 0.8213 0.7980 1.6768 0.8079 0.8059 1.6683 0.8085 0.8261 1.6481 0.8281 0.8302 1.6567 0.8029 0.8120 1.6584 0.8200 0.8151 1.6650 0.8066 0.8067 1.6533 0.8027 0.8166 1.6491 0.8250 0.8204 3.6629 0.9998 1.0068 0.9899 1.8918 0.7932 0.8292 0.8130 0.8350 1.6517 0.8288 1.6539 0.8172 0.8186 0.8047 1.6616 0.8024 1.6347 0.8207 1.6379 0.8153 1.6646 0.8046 0.8141 1.6542 0.8114 0.8108 1.6703 0.8017 0.8072 1.6239 0.8394 0.8390 1.6371 0.8254 0.8124 1.6352 0.8145 0.8120 1.6617 0.8213 0.7980 1.6768 0.8079 0.8059 1.6683 0.8085 0.8261 1.6481 0.8281 0.8302 1.6567 0.8029 0.8120 1.6584 0.8200 0.8151 1.6650 0.8066 0.8067 1.6533 0.8027 0.8166 1.6491 0.8250 0.8204 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.9206 0.8916 0.8291 0.8810 0.7834 0.1005 0.6634 0.1487 0.7133 0.7367 0.7357 0.7168 0.1573 0.7357 0.7119 0.1549 0.6549 0.1647 0.1435 0.6400 0.1520 0.1714 0.7164 0.1421 0.8028 0.6349 0.1767 0.7815 0.7032 0.1252 0.6583 0.7981 0.1427 0.7141 0.6950 0.1611 0.1168 0.6556 0.7276 0.1692 0.6475 0.6367 0.1891 0.1657 0.6513 0.7137 0.1347 0.7506 0.5750 0.1468 0.2273 0.7221 0.6684 0.7375 0.6932 0.1375 0.6523 0.6866 0.1226 0.6579 0.6709 0.1013 0.6096 0.8041 0.7541 0.7128 0.6662 0.6923 0 1 0 2 0 3 0 4 4 5 4 26 6 17 6 63 7 15 8 19 9 10 9 13 9 47 11 12 11 14 11 64 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 28 51 30 31 30 32 30 55 31 51 33 34 33 35 34 48 36 37 36 38 36 58 38 54 39 40 39 41 39 56 42 43 42 44 42 52 44 45 45 46 45 47 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 -0.035209245 -1925.319636779112 26.05680 -24.46655 1.59025 14.88049 -15.89579 -1.01531 -2.64503 2.12882 -0.51621 1.95607 4.97194 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:-2.5877,-1.6475,-.0145;-1.5447,-.7301,-.0906;-2.114,-2.8908,.4596;-3.5417,-1.176,.9308;-3.1724,-1.773,-1.3376;-3.8026,-2.495,-1.3753;-1.3673,1.8325,-1.386;2.4768,-2.2918,-1.8398;3.7724,-3.1251,.5402;.5135,4.3646,-1.17;1.1504,4.1991,-.4601;-1.0071,-1.5808,-3.2967;-.1722,-1.8838,-2.9161;-.2889,3.8927,-.8914;-1.6924,-1.8216,-2.6564;1.544,-2.0249,-1.8275;1.5629,-1.0477,-1.7256;-1.3884,2.348,-.5533;-2.2729,2.1781,-.1496;3.4222,-3.2027,1.4384;2.4617,-3.2641,1.3121;4.3266,-2.5078,-1.2651;4.9679,-2.9929,-1.7854;4.7955,-1.7022,-.9314;-4.1515,.7393,-2.3797;-4.2767,1.2835,-1.597;-3.9129,-.1369,-2.0338;5.5882,-.4313,-.1583;4.9134,.2767,-.0433;5.751,-.7358,.7385;3.3237,-.6716,2.6575;3.3976,-.0566,1.9091;3.4456,-1.5647,2.2799;-3.6899,1.7706,.7492;-3.3653,2.0224,1.6475;-3.718,.8073,.7912;.0834,1.9812,1.6897;-.4374,1.9937,.8563;.2694,1.0349,1.908;.7497,-2.73,.6657;.9663,-2.487,-.2629;-.1727,-3.0147,.6541;1.457,.5879,-1.2692;.623,.5876,-.7879;1.3612,1.2939,-1.9858;1.0758,2.4372,-3.0383;.1875,2.1842,-3.3353;.9415,3.2332,-2.4767;-2.4658,2.1417,3.1406;-1.5754,2.3216,2.8051;-2.3951,1.2135,3.4413;3.4874,1.1069,.412;2.7574,.8812,-.2086;3.2768,2.0148,.6994;.6151,-.5517,2.3964;1.5486,-.5859,2.7074;.5747,-1.2527,1.7146;2.1677,3.4331,1.131;1.3837,2.8792,1.4116;2.3487,4.0243,1.8631;-1.9984,-.5685,3.6127;-2.5062,-.9658,2.8993;-1.0727,-.6374,3.325;-1.4508,1.1322,-3.0534;-1.2047,.1869,-3.159;-2.4259,1.1298,-3.0433; 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 3391.5252299035 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.972e-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 0.046 sec Total time needed 0.101 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 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:-2.5877,-1.6475,-.0145;-1.5447,-.7301,-.0906;-2.114,-2.8908,.4596;-3.5417,-1.176,.9308;-3.1724,-1.773,-1.3376;-3.8026,-2.495,-1.3753;-1.3673,1.8325,-1.386;2.4768,-2.2918,-1.8398;3.7724,-3.1251,.5402;.5135,4.3646,-1.17;1.1504,4.1991,-.4601;-1.0071,-1.5808,-3.2967;-.1722,-1.8838,-2.9161;-.2889,3.8927,-.8914;-1.6924,-1.8216,-2.6564;1.544,-2.0249,-1.8275;1.5629,-1.0477,-1.7256;-1.3884,2.348,-.5533;-2.2729,2.1781,-.1496;3.4222,-3.2027,1.4384;2.4617,-3.2641,1.3121;4.3266,-2.5078,-1.2651;4.9679,-2.9929,-1.7854;4.7955,-1.7022,-.9314;-4.1515,.7393,-2.3797;-4.2767,1.2835,-1.597;-3.9129,-.1369,-2.0338;5.5882,-.4313,-.1583;4.9134,.2767,-.0433;5.751,-.7358,.7385;3.3237,-.6716,2.6575;3.3976,-.0566,1.9091;3.4456,-1.5647,2.2799;-3.6899,1.7706,.7492;-3.3653,2.0224,1.6475;-3.718,.8073,.7912;.0834,1.9812,1.6897;-.4374,1.9937,.8563;.2694,1.0349,1.908;.7497,-2.73,.6657;.9663,-2.487,-.2629;-.1727,-3.0147,.6541;1.457,.5879,-1.2692;.623,.5876,-.7879;1.3612,1.2939,-1.9858;1.0758,2.4372,-3.0383;.1875,2.1842,-3.3353;.9415,3.2332,-2.4767;-2.4658,2.1417,3.1406;-1.5754,2.3216,2.8051;-2.3951,1.2135,3.4413;3.4874,1.1069,.412;2.7574,.8812,-.2086;3.2768,2.0148,.6994;.6151,-.5517,2.3964;1.5486,-.5859,2.7074;.5747,-1.2527,1.7146;2.1677,3.4331,1.131;1.3837,2.8792,1.4116;2.3487,4.0243,1.8631;-1.9984,-.5685,3.6127;-2.5062,-.9658,2.8993;-1.0727,-.6374,3.325;-1.4508,1.1322,-3.0534;-1.2047,.1869,-3.159;-2.4259,1.1298,-3.0433; -1925.52737413 3391.52522990 -5317.05260403 -9456.38441045 4139.33180642 -3839.22359060 1913.69621647 2.00618236 121.000133975535 121.000133975535 242.000267951070 -124.330824532586 -10.901617227826 -135.232441760413 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 -679.0345 -678.9576 -678.8294 -528.4757 -528.2978 -528.2745 -528.1276 -527.9035 -527.8023 -527.7627 -527.7186 -527.6552 -527.5816 -527.5139 -527.5071 -527.4881 -527.4207 -527.3938 -527.3786 -527.3637 -527.3547 -527.2945 -527.1651 -527.0422 -189.3142 -32.8759 -31.5822 -31.5623 -28.6452 -28.4190 -28.2391 -28.1544 -27.9177 -27.8417 -27.7412 -27.7007 -27.6045 -27.5543 -27.4716 -27.4205 -27.4058 -27.3717 -27.3312 -27.2033 -27.1691 -27.1272 -26.9197 -26.8857 -26.7283 -14.7053 -14.4617 -14.2920 -14.1431 -14.1069 -13.8968 -13.8309 -13.7878 -13.7187 -13.5611 -13.5243 -13.4882 -13.4079 -13.3977 -13.2527 -13.2445 -13.1642 -13.0861 -13.0522 -12.9927 -12.9296 -12.7696 -12.4909 -12.3298 -11.4832 -11.3605 -11.0643 -10.8131 -10.5991 -10.4934 -10.4270 -10.3189 -10.1426 -10.0879 -10.0462 -9.8616 -9.7851 -9.7377 -9.5972 -9.5472 -9.4997 -9.4399 -9.3869 -9.2712 -9.2213 -9.1353 -8.9643 -8.9391 -8.8044 -8.6926 -8.4584 -8.3058 -8.1188 -8.0419 -7.9525 -7.7716 -7.7029 -7.5964 -7.5665 -7.5364 -7.5141 -7.4649 -7.4210 -7.3892 -7.2647 -7.2493 -7.2292 -7.1305 -7.1150 -7.0859 -7.0007 -6.8066 4.3260 4.9904 5.4431 5.9411 6.0263 6.2150 6.2329 6.9447 7.3771 7.3863 7.7414 7.9331 7.9921 8.3817 8.6258 8.6882 9.0823 9.3048 9.6074 9.7761 10.0412 10.1143 10.4304 10.4849 10.6767 10.8282 10.9533 11.0954 11.2308 11.4113 11.4632 11.5044 11.5688 11.6011 11.7485 11.8764 11.9517 12.2266 12.2620 12.4174 12.4794 12.6219 12.7350 13.2472 14.1238 15.6759 16.3724 16.5445 18.2208 23.7350 24.0788 24.4609 24.7822 24.8924 25.0216 25.3718 25.4410 25.5539 25.6102 25.8408 26.2068 26.4443 26.4711 26.6355 26.7907 26.9424 27.0132 27.1865 27.2770 27.4493 27.5355 27.6828 27.8376 27.9763 28.0321 28.2659 28.4499 28.5928 28.7388 28.8783 28.9583 29.0323 29.1335 29.3329 29.3857 29.5121 29.5742 29.8214 29.9774 30.0849 30.2248 30.4923 30.5793 30.6968 30.8766 30.9234 30.9462 31.1273 31.3499 31.4876 31.6149 31.7941 31.9900 32.0172 32.2378 32.3120 32.4843 32.5921 32.7431 32.8234 32.8619 33.1725 33.2487 33.3911 33.5760 33.6916 33.9177 33.9723 34.0427 34.3116 34.4350 34.4757 34.5195 34.6349 34.9364 35.0316 35.2235 35.3612 35.4484 35.5243 35.6929 35.8288 35.9350 36.2175 36.2544 36.3278 36.5144 36.7841 36.9709 37.2070 37.2553 37.4541 37.8814 38.1152 38.6068 38.7382 39.0696 39.2015 39.3411 39.4731 39.7638 39.8145 39.9161 40.0848 40.1836 40.2450 40.8786 41.1020 41.4800 41.6410 41.8913 42.2347 42.4680 42.6910 42.7931 43.5293 43.8083 44.6123 45.3738 46.1815 48.5050 48.7275 48.8063 49.0708 49.5842 49.8347 50.0525 50.2396 50.3373 50.3691 50.4533 50.5050 50.5152 50.5730 50.6227 50.6610 50.7542 50.8140 50.8747 50.9378 50.9487 50.9680 50.9870 51.0235 51.0820 51.1115 51.1280 51.1524 51.2091 51.2238 51.2675 51.2917 51.3019 51.3256 51.3771 51.3936 51.4378 51.4484 51.4693 51.5029 51.5824 51.6245 51.6603 51.6948 51.7902 51.8595 51.8815 51.9379 51.9792 52.0348 52.1600 52.2299 52.4131 52.5341 52.6174 52.7437 52.9284 53.1966 53.2877 53.4642 53.6243 53.7472 54.0963 54.2010 54.5964 54.6724 54.8797 55.0625 55.2327 55.2554 55.6472 55.7505 55.8442 55.8744 56.0526 56.2450 56.4126 56.6344 56.8343 57.0832 57.1608 57.2659 57.3294 57.8294 58.0538 58.3883 58.6171 59.5896 59.5988 60.1465 60.6915 66.4988 68.8170 69.1416 69.5821 69.6890 69.7148 70.0192 70.2328 70.3647 70.4750 71.0087 71.2681 71.3824 71.6469 71.8802 72.2088 72.3607 72.5345 72.5761 73.0040 73.4003 73.5398 74.3673 74.4782 75.2733 75.5262 76.1007 76.1455 76.2700 76.4362 76.4643 76.5697 76.8307 77.0486 77.2156 77.2652 77.5162 77.6762 77.8506 77.9787 78.0761 78.4193 78.5560 78.6524 79.1143 79.8713 87.0529 90.7203 91.7878 92.0114 273.3085 689.7645 690.4706 691.0572 692.1034 692.8743 693.9230 694.5508 695.2180 695.3424 695.9556 696.2883 696.4567 696.6803 697.3536 697.7985 698.2450 698.4054 698.7052 699.3633 699.6825 701.0324 893.2700 893.5493 902.6073 -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 0.701165 -0.402384 -0.407423 -0.420281 -0.738872 0.429378 0.450354 0.450742 0.425193 -0.888812 0.431646 -0.890068 0.441334 0.443939 0.455787 -0.913737 0.463587 -0.940739 0.458799 -0.894794 0.447573 -0.879792 0.419558 0.460679 -0.875751 0.427846 0.454214 -0.873031 0.470071 0.421083 -0.910047 0.426787 0.433661 -0.914862 0.452671 0.445237 -0.941738 0.459188 0.465809 -0.916137 0.453991 0.462951 -0.906767 0.441958 0.475093 -0.896684 0.450360 0.448937 -0.896943 0.429919 0.441022 -0.929528 0.467444 0.458540 -0.926024 0.455870 0.457439 -0.885425 0.466341 0.417836 -0.883888 0.445001 0.447941 -0.923989 0.452113 0.448660 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 4.2988 9.4024 9.4074 9.4203 8.7389 0.5706 0.5496 0.5493 0.5748 8.8888 0.5684 8.8901 0.5587 0.5561 0.5442 8.9137 0.5364 8.9407 0.5412 8.8948 0.5524 8.8798 0.5804 0.5393 8.8758 0.5722 0.5458 8.8730 0.5299 0.5789 8.9100 0.5732 0.5663 8.9149 0.5473 0.5548 8.9417 0.5408 0.5342 8.9161 0.5460 0.5370 8.9068 0.5580 0.5249 8.8967 0.5496 0.5511 8.8969 0.5701 0.5590 8.9295 0.5326 0.5415 8.9260 0.5441 0.5426 8.8854 0.5337 0.5822 8.8839 0.5550 0.5521 8.9240 0.5479 0.5513 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 0.7012 -0.4024 -0.4074 -0.4203 -0.7389 0.4294 0.4504 0.4507 0.4252 -0.8888 0.4316 -0.8901 0.4413 0.4439 0.4558 -0.9137 0.4636 -0.9407 0.4588 -0.8948 0.4476 -0.8798 0.4196 0.4607 -0.8758 0.4278 0.4542 -0.8730 0.4701 0.4211 -0.9100 0.4268 0.4337 -0.9149 0.4527 0.4452 -0.9417 0.4592 0.4658 -0.9161 0.4540 0.4630 -0.9068 0.4420 0.4751 -0.8967 0.4504 0.4489 -0.8969 0.4299 0.4410 -0.9295 0.4674 0.4585 -0.9260 0.4559 0.4574 -0.8854 0.4663 0.4178 -0.8839 0.4450 0.4479 -0.9240 0.4521 0.4487 3.6629 0.9999 1.0068 0.9899 1.8918 0.7932 0.8290 0.8130 0.8350 1.6517 0.8286 1.6538 0.8172 0.8186 0.8047 1.6616 0.8023 1.6347 0.8207 1.6380 0.8153 1.6646 0.8046 0.8141 1.6542 0.8114 0.8107 1.6704 0.8015 0.8072 1.6239 0.8396 0.8391 1.6371 0.8254 0.8124 1.6354 0.8145 0.8122 1.6617 0.8214 0.7979 1.6769 0.8079 0.8059 1.6684 0.8085 0.8261 1.6481 0.8280 0.8302 1.6565 0.8030 0.8123 1.6584 0.8202 0.8152 1.6651 0.8068 0.8067 1.6533 0.8027 0.8165 1.6491 0.8249 0.8204 3.6629 0.9999 1.0068 0.9899 1.8918 0.7932 0.8290 0.8130 0.8350 1.6517 0.8286 1.6538 0.8172 0.8186 0.8047 1.6616 0.8023 1.6347 0.8207 1.6380 0.8153 1.6646 0.8046 0.8141 1.6542 0.8114 0.8107 1.6704 0.8015 0.8072 1.6239 0.8396 0.8391 1.6371 0.8254 0.8124 1.6354 0.8145 0.8122 1.6617 0.8214 0.7979 1.6769 0.8079 0.8059 1.6684 0.8085 0.8261 1.6481 0.8280 0.8302 1.6565 0.8030 0.8123 1.6584 0.8202 0.8152 1.6651 0.8068 0.8067 1.6533 0.8027 0.8165 1.6491 0.8249 0.8204 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9208 0.8916 0.8289 0.8810 0.7834 0.1005 0.6633 0.1487 0.7134 0.7367 0.7356 0.7169 0.1574 0.7356 0.7119 0.1549 0.6550 0.1646 0.1434 0.6400 0.1521 0.1714 0.7164 0.1423 0.8028 0.6349 0.1767 0.7815 0.7032 0.1251 0.6585 0.7980 0.1423 0.7143 0.6949 0.1611 0.1169 0.6557 0.7275 0.1691 0.6474 0.6371 0.1892 0.1656 0.6514 0.7137 0.1348 0.7507 0.5750 0.1470 0.2274 0.7221 0.6685 0.7376 0.6933 0.1374 0.6523 0.6866 0.1228 0.6580 0.6710 0.1011 0.6097 0.8040 0.7540 0.7130 0.6661 0.6923 0 1 0 2 0 3 0 4 4 5 4 26 6 17 6 63 7 15 8 19 9 10 9 13 9 47 11 12 11 14 11 64 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 28 51 30 31 30 32 30 55 31 51 33 34 33 35 34 48 36 37 36 38 36 58 38 54 39 40 39 41 39 56 42 43 42 44 42 52 44 45 45 46 45 47 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 -0.035206854 -1925.319652770398 26.05480 -24.46575 1.58905 14.88020 -15.89805 -1.01785 -2.64127 2.12802 -0.51325 1.95564 4.97084 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:-2.5873,-1.6477,-.0145;-1.544,-.7305,-.0906;-2.1139,-2.8911,.4597;-3.5411,-1.1758,.931;-3.1722,-1.7731,-1.3375;-3.802,-2.4954,-1.3753;-1.3679,1.8327,-1.3856;2.4765,-2.2915,-1.8407;3.7722,-3.1256,.5399;.5131,4.3649,-1.1708;1.1502,4.1997,-.461;-1.007,-1.5802,-3.2971;-.172,-1.8833,-2.9168;-.2891,3.893,-.8918;-1.6921,-1.8215,-2.6568;1.5438,-2.0246,-1.8283;1.5627,-1.0475,-1.7267;-1.3885,2.3482,-.553;-2.2731,2.179,-.1491;3.4228,-3.2041,1.4383;2.4622,-3.2636,1.3131;4.3266,-2.5079,-1.2642;4.968,-2.9938,-1.7837;4.7961,-1.7032,-.9298;-4.152,.7388,-2.3796;-4.2775,1.283,-1.5969;-3.9134,-.1373,-2.0337;5.5873,-.4326,-.1556;4.9143,.277,-.041;5.7484,-.7369,.7413;3.3249,-.6723,2.6567;3.3972,-.0568,1.9086;3.4449,-1.5653,2.2784;-3.6899,1.7702,.7495;-3.3651,2.0229,1.6474;-3.7172,.8069,.7921;.0831,1.9815,1.6899;-.4374,1.9939,.8563;.2697,1.0353,1.9079;.7497,-2.7307,.6654;.9661,-2.4876,-.2632;-.1726,-3.0154,.6539;1.4572,.5884,-1.2703;.6236,.5887,-.7886;1.3618,1.2945,-1.9867;1.0753,2.4378,-3.0397;.1868,2.185,-3.3364;.9414,3.2336,-2.4781;-2.4662,2.1416,3.1416;-1.5758,2.3221,2.8064;-2.3948,1.2137,3.4429;3.4872,1.1071,.4119;2.7588,.8826,-.211;3.2769,2.0151,.6992;.6156,-.5518,2.3961;1.5492,-.5858,2.707;.5749,-1.2532,1.7149;2.1675,3.4331,1.1308;1.3835,2.8794,1.4118;2.3485,4.0248,1.8625;-1.9981,-.5687,3.6128;-2.5059,-.966,2.8995;-1.0724,-.638,3.3251;-1.4511,1.1324,-3.0525;-1.2051,.1873,-3.1598;-2.4262,1.1301,-3.043; 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 3391.4000076640 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.972e-02 Time for diagonalization 0.056 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.167 sec Total time needed 0.225 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 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:-2.5873,-1.6477,-.0145;-1.544,-.7305,-.0906;-2.1139,-2.8911,.4597;-3.5411,-1.1758,.931;-3.1722,-1.7731,-1.3375;-3.802,-2.4954,-1.3753;-1.3679,1.8327,-1.3856;2.4765,-2.2915,-1.8407;3.7722,-3.1256,.5399;.5131,4.3649,-1.1708;1.1502,4.1997,-.461;-1.007,-1.5802,-3.2971;-.172,-1.8833,-2.9168;-.2891,3.893,-.8918;-1.6921,-1.8215,-2.6568;1.5438,-2.0246,-1.8283;1.5627,-1.0475,-1.7267;-1.3885,2.3482,-.553;-2.2731,2.179,-.1491;3.4228,-3.2041,1.4383;2.4622,-3.2636,1.3131;4.3266,-2.5079,-1.2642;4.968,-2.9938,-1.7837;4.7961,-1.7032,-.9298;-4.152,.7388,-2.3796;-4.2775,1.283,-1.5969;-3.9134,-.1373,-2.0337;5.5873,-.4326,-.1556;4.9143,.277,-.041;5.7484,-.7369,.7413;3.3249,-.6723,2.6567;3.3972,-.0568,1.9086;3.4449,-1.5653,2.2784;-3.6899,1.7702,.7495;-3.3651,2.0229,1.6474;-3.7172,.8069,.7921;.0831,1.9815,1.6899;-.4374,1.9939,.8563;.2697,1.0353,1.9079;.7497,-2.7307,.6654;.9661,-2.4876,-.2632;-.1726,-3.0154,.6539;1.4572,.5884,-1.2703;.6236,.5887,-.7886;1.3618,1.2945,-1.9867;1.0753,2.4378,-3.0397;.1868,2.185,-3.3364;.9414,3.2336,-2.4781;-2.4662,2.1416,3.1416;-1.5758,2.3221,2.8064;-2.3948,1.2137,3.4429;3.4872,1.1071,.4119;2.7588,.8826,-.211;3.2769,2.0151,.6992;.6156,-.5518,2.3961;1.5492,-.5858,2.707;.5749,-1.2532,1.7149;2.1675,3.4331,1.1308;1.3835,2.8794,1.4118;2.3485,4.0248,1.8625;-1.9981,-.5687,3.6128;-2.5059,-.966,2.8995;-1.0724,-.638,3.3251;-1.4511,1.1324,-3.0525;-1.2051,.1873,-3.1598;-2.4262,1.1301,-3.043; -1925.52735003 3391.40000766 -5316.92735770 -9456.13905735 4139.21169965 -3839.22430533 1913.69695530 2.00618196 121.000129829793 121.000129829793 242.000259659586 -124.330946984183 -10.901585313479 -135.232532297662 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 -679.0330 -678.9568 -678.8277 -528.4741 -528.2951 -528.2742 -528.1285 -527.9033 -527.8018 -527.7614 -527.7185 -527.6543 -527.5806 -527.5152 -527.5062 -527.4877 -527.4194 -527.3941 -527.3785 -527.3636 -527.3534 -527.2941 -527.1652 -527.0416 -189.3129 -32.8745 -31.5812 -31.5605 -28.6458 -28.4187 -28.2391 -28.1548 -27.9174 -27.8411 -27.7406 -27.7006 -27.6041 -27.5540 -27.4711 -27.4197 -27.4055 -27.3713 -27.3314 -27.2033 -27.1689 -27.1269 -26.9194 -26.8862 -26.7282 -14.7039 -14.4610 -14.2915 -14.1426 -14.1064 -13.8970 -13.8304 -13.7876 -13.7186 -13.5600 -13.5242 -13.4876 -13.4076 -13.3979 -13.2527 -13.2443 -13.1640 -13.0861 -13.0521 -12.9923 -12.9290 -12.7693 -12.4896 -12.3284 -11.4834 -11.3597 -11.0639 -10.8121 -10.5988 -10.4935 -10.4264 -10.3182 -10.1417 -10.0876 -10.0453 -9.8609 -9.7843 -9.7370 -9.5967 -9.5471 -9.4992 -9.4399 -9.3855 -9.2704 -9.2202 -9.1349 -8.9635 -8.9388 -8.8030 -8.6922 -8.4574 -8.3045 -8.1187 -8.0414 -7.9534 -7.7714 -7.7028 -7.5961 -7.5665 -7.5360 -7.5131 -7.4644 -7.4215 -7.3891 -7.2637 -7.2493 -7.2281 -7.1302 -7.1145 -7.0858 -7.0019 -6.8059 4.3270 4.9923 5.4432 5.9427 6.0265 6.2165 6.2334 6.9450 7.3775 7.3858 7.7421 7.9328 7.9925 8.3831 8.6251 8.6879 9.0833 9.3040 9.6087 9.7763 10.0413 10.1146 10.4299 10.4852 10.6762 10.8285 10.9536 11.0956 11.2297 11.4107 11.4627 11.5036 11.5689 11.6002 11.7491 11.8739 11.9519 12.2265 12.2623 12.4167 12.4798 12.6209 12.7336 13.2475 14.1242 15.6774 16.3723 16.5455 18.2212 23.7346 24.0816 24.4603 24.7807 24.8943 25.0237 25.3740 25.4416 25.5540 25.6105 25.8419 26.2069 26.4461 26.4714 26.6355 26.7909 26.9429 27.0142 27.1864 27.2789 27.4506 27.5363 27.6822 27.8389 27.9776 28.0328 28.2667 28.4521 28.5932 28.7392 28.8784 28.9590 29.0358 29.1334 29.3318 29.3849 29.5120 29.5753 29.8224 29.9784 30.0851 30.2245 30.4919 30.5782 30.6971 30.8761 30.9252 30.9486 31.1287 31.3497 31.4891 31.6147 31.7932 31.9897 32.0167 32.2366 32.3099 32.4824 32.5898 32.7433 32.8214 32.8613 33.1728 33.2503 33.3912 33.5760 33.6906 33.9173 33.9732 34.0422 34.3116 34.4368 34.4748 34.5195 34.6383 34.9363 35.0332 35.2249 35.3620 35.4480 35.5242 35.6931 35.8314 35.9333 36.2180 36.2546 36.3279 36.5162 36.7846 36.9707 37.2070 37.2556 37.4528 37.8829 38.1146 38.6045 38.7365 39.0675 39.1989 39.3419 39.4719 39.7629 39.8107 39.9167 40.0853 40.1824 40.2462 40.8768 41.1012 41.4754 41.6384 41.8909 42.2401 42.4642 42.6897 42.7909 43.5247 43.8061 44.6113 45.3710 46.1811 48.5051 48.7270 48.8067 49.0692 49.5857 49.8338 50.0517 50.2396 50.3377 50.3691 50.4535 50.5057 50.5143 50.5737 50.6238 50.6606 50.7537 50.8133 50.8738 50.9376 50.9492 50.9699 50.9869 51.0236 51.0824 51.1117 51.1283 51.1529 51.2088 51.2240 51.2682 51.2932 51.3022 51.3253 51.3775 51.3941 51.4393 51.4483 51.4693 51.5035 51.5822 51.6243 51.6603 51.6954 51.7892 51.8582 51.8811 51.9387 51.9813 52.0384 52.1615 52.2308 52.4131 52.5338 52.6184 52.7438 52.9287 53.1972 53.2871 53.4646 53.6245 53.7465 54.0969 54.2013 54.5967 54.6723 54.8796 55.0625 55.2339 55.2564 55.6479 55.7519 55.8467 55.8762 56.0534 56.2429 56.4115 56.6325 56.8353 57.0856 57.1597 57.2668 57.3325 57.8293 58.0519 58.3906 58.6210 59.5877 59.5986 60.1453 60.6869 66.5000 68.8172 69.1404 69.5869 69.6855 69.7098 70.0264 70.2324 70.3644 70.4703 71.0086 71.2685 71.3847 71.6446 71.8812 72.2082 72.3572 72.5334 72.5731 72.9998 73.3963 73.5378 74.3671 74.4820 75.2743 75.5277 76.1016 76.1467 76.2703 76.4330 76.4692 76.5702 76.8278 77.0491 77.2288 77.2665 77.5145 77.6760 77.8500 77.9773 78.0783 78.4255 78.5545 78.6476 79.1107 79.8527 87.0543 90.7192 91.7889 92.0125 273.3091 689.7631 690.4711 691.0562 692.1033 692.8731 693.9226 694.5480 695.2166 695.3409 695.9531 696.2875 696.4568 696.6847 697.3507 697.7940 698.2445 698.4054 698.7005 699.3588 699.6770 701.0310 893.2703 893.5494 902.6064 -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 0.701187 -0.402332 -0.407445 -0.420333 -0.738842 0.429354 0.450480 0.450711 0.425225 -0.888792 0.431595 -0.890095 0.441356 0.443929 0.455777 -0.913681 0.463610 -0.940788 0.458780 -0.894773 0.447529 -0.879784 0.419510 0.460748 -0.875776 0.427837 0.454226 -0.873059 0.470012 0.421141 -0.910060 0.426835 0.433548 -0.914890 0.452664 0.445293 -0.941710 0.459217 0.465801 -0.916107 0.454009 0.462955 -0.906726 0.442001 0.475068 -0.896669 0.450327 0.448910 -0.896932 0.429896 0.441070 -0.929520 0.467449 0.458487 -0.925948 0.455768 0.457420 -0.885462 0.466329 0.417820 -0.883894 0.445010 0.447912 -0.924018 0.452193 0.448646 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 4.2988 9.4023 9.4074 9.4203 8.7388 0.5706 0.5495 0.5493 0.5748 8.8888 0.5684 8.8901 0.5586 0.5561 0.5442 8.9137 0.5364 8.9408 0.5412 8.8948 0.5525 8.8798 0.5805 0.5393 8.8758 0.5722 0.5458 8.8731 0.5300 0.5789 8.9101 0.5732 0.5665 8.9149 0.5473 0.5547 8.9417 0.5408 0.5342 8.9161 0.5460 0.5370 8.9067 0.5580 0.5249 8.8967 0.5497 0.5511 8.8969 0.5701 0.5589 8.9295 0.5326 0.5415 8.9259 0.5442 0.5426 8.8855 0.5337 0.5822 8.8839 0.5550 0.5521 8.9240 0.5478 0.5514 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 0.7012 -0.4023 -0.4074 -0.4203 -0.7388 0.4294 0.4505 0.4507 0.4252 -0.8888 0.4316 -0.8901 0.4414 0.4439 0.4558 -0.9137 0.4636 -0.9408 0.4588 -0.8948 0.4475 -0.8798 0.4195 0.4607 -0.8758 0.4278 0.4542 -0.8731 0.4700 0.4211 -0.9101 0.4268 0.4335 -0.9149 0.4527 0.4453 -0.9417 0.4592 0.4658 -0.9161 0.4540 0.4630 -0.9067 0.4420 0.4751 -0.8967 0.4503 0.4489 -0.8969 0.4299 0.4411 -0.9295 0.4674 0.4585 -0.9259 0.4558 0.4574 -0.8855 0.4663 0.4178 -0.8839 0.4450 0.4479 -0.9240 0.4522 0.4486 3.6628 0.9999 1.0068 0.9899 1.8918 0.7932 0.8289 0.8130 0.8350 1.6516 0.8286 1.6538 0.8172 0.8187 0.8047 1.6617 0.8023 1.6347 0.8207 1.6381 0.8153 1.6646 0.8046 0.8140 1.6541 0.8114 0.8107 1.6704 0.8016 0.8072 1.6239 0.8396 0.8393 1.6370 0.8254 0.8124 1.6354 0.8145 0.8122 1.6618 0.8213 0.7979 1.6770 0.8079 0.8060 1.6683 0.8086 0.8261 1.6481 0.8280 0.8301 1.6565 0.8030 0.8123 1.6584 0.8203 0.8152 1.6650 0.8069 0.8067 1.6533 0.8027 0.8165 1.6491 0.8248 0.8204 3.6628 0.9999 1.0068 0.9899 1.8918 0.7932 0.8289 0.8130 0.8350 1.6516 0.8286 1.6538 0.8172 0.8187 0.8047 1.6617 0.8023 1.6347 0.8207 1.6381 0.8153 1.6646 0.8046 0.8140 1.6541 0.8114 0.8107 1.6704 0.8016 0.8072 1.6239 0.8396 0.8393 1.6370 0.8254 0.8124 1.6354 0.8145 0.8122 1.6618 0.8213 0.7979 1.6770 0.8079 0.8060 1.6683 0.8086 0.8261 1.6481 0.8280 0.8301 1.6565 0.8030 0.8123 1.6584 0.8203 0.8152 1.6650 0.8069 0.8067 1.6533 0.8027 0.8165 1.6491 0.8248 0.8204 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.9209 0.8916 0.8287 0.8811 0.7834 0.1005 0.6631 0.1487 0.7135 0.7365 0.7357 0.7169 0.1573 0.7356 0.7120 0.1549 0.6550 0.1645 0.1433 0.6400 0.1521 0.1714 0.7165 0.1425 0.8028 0.6349 0.1767 0.7815 0.7032 0.1250 0.6587 0.7979 0.1422 0.7142 0.6948 0.1610 0.1169 0.6558 0.7274 0.1689 0.6474 0.6372 0.1893 0.1655 0.6516 0.7137 0.1347 0.7507 0.5752 0.1470 0.2272 0.7222 0.6686 0.7377 0.6933 0.1373 0.6523 0.6867 0.1227 0.6582 0.6711 0.1011 0.6096 0.8040 0.7540 0.7131 0.6661 0.6924 0 1 0 2 0 3 0 4 4 5 4 26 6 17 6 63 7 15 8 19 9 10 9 13 9 47 11 12 11 14 11 64 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 28 51 30 31 30 32 30 55 31 51 33 34 33 35 34 48 36 37 36 38 36 58 38 54 39 40 39 41 39 56 42 43 42 44 42 52 44 45 45 46 45 47 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 -0.035202274 -1925.319656672557 26.05144 -24.46337 1.58807 14.88730 -15.89991 -1.01261 -2.64289 2.12755 -0.51533 1.95267 4.96329 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:-2.5873,-1.6477,-.0145;-1.544,-.7305,-.0906;-2.1139,-2.8911,.4597;-3.5411,-1.1758,.931;-3.1722,-1.7731,-1.3375;-3.802,-2.4954,-1.3753;-1.3679,1.8327,-1.3856;2.4765,-2.2915,-1.8407;3.7722,-3.1256,.5399;.5131,4.3649,-1.1708;1.1502,4.1997,-.461;-1.007,-1.5802,-3.2971;-.172,-1.8833,-2.9168;-.2891,3.893,-.8918;-1.6921,-1.8215,-2.6568;1.5438,-2.0246,-1.8283;1.5627,-1.0475,-1.7267;-1.3885,2.3482,-.553;-2.2731,2.179,-.1491;3.4228,-3.2041,1.4383;2.4622,-3.2636,1.3131;4.3266,-2.5079,-1.2642;4.968,-2.9938,-1.7837;4.7961,-1.7032,-.9298;-4.152,.7388,-2.3796;-4.2775,1.283,-1.5969;-3.9134,-.1373,-2.0337;5.5873,-.4326,-.1556;4.9143,.277,-.041;5.7484,-.7369,.7413;3.3249,-.6723,2.6567;3.3972,-.0568,1.9086;3.4449,-1.5653,2.2784;-3.6899,1.7702,.7495;-3.3651,2.0229,1.6474;-3.7172,.8069,.7921;.0831,1.9815,1.6899;-.4374,1.9939,.8563;.2697,1.0353,1.9079;.7497,-2.7307,.6654;.9661,-2.4876,-.2632;-.1726,-3.0154,.6539;1.4572,.5884,-1.2703;.6236,.5887,-.7886;1.3618,1.2945,-1.9867;1.0753,2.4378,-3.0397;.1868,2.185,-3.3364;.9414,3.2336,-2.4781;-2.4662,2.1416,3.1416;-1.5758,2.3221,2.8064;-2.3948,1.2137,3.4429;3.4872,1.1071,.4119;2.7588,.8826,-.211;3.2769,2.0151,.6992;.6156,-.5518,2.3961;1.5492,-.5858,2.707;.5749,-1.2532,1.7149;2.1675,3.4331,1.1308;1.3835,2.8794,1.4118;2.3485,4.0248,1.8625;-1.9981,-.5687,3.6128;-2.5059,-.966,2.8995;-1.0724,-.638,3.3251;-1.4511,1.1324,-3.0525;-1.2051,.1873,-3.1598;-2.4262,1.1301,-3.043; 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 3391.4000076640 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.972e-02 Time for diagonalization 0.056 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.148 sec Total time needed 0.206 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 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:-2.5873,-1.6477,-.0145;-1.544,-.7305,-.0906;-2.1139,-2.8911,.4597;-3.5411,-1.1758,.931;-3.1722,-1.7731,-1.3375;-3.802,-2.4954,-1.3753;-1.3679,1.8327,-1.3856;2.4765,-2.2915,-1.8407;3.7722,-3.1256,.5399;.5131,4.3649,-1.1708;1.1502,4.1997,-.461;-1.007,-1.5802,-3.2971;-.172,-1.8833,-2.9168;-.2891,3.893,-.8918;-1.6921,-1.8215,-2.6568;1.5438,-2.0246,-1.8283;1.5627,-1.0475,-1.7267;-1.3885,2.3482,-.553;-2.2731,2.179,-.1491;3.4228,-3.2041,1.4383;2.4622,-3.2636,1.3131;4.3266,-2.5079,-1.2642;4.968,-2.9938,-1.7837;4.7961,-1.7032,-.9298;-4.152,.7388,-2.3796;-4.2775,1.283,-1.5969;-3.9134,-.1373,-2.0337;5.5873,-.4326,-.1556;4.9143,.277,-.041;5.7484,-.7369,.7413;3.3249,-.6723,2.6567;3.3972,-.0568,1.9086;3.4449,-1.5653,2.2784;-3.6899,1.7702,.7495;-3.3651,2.0229,1.6474;-3.7172,.8069,.7921;.0831,1.9815,1.6899;-.4374,1.9939,.8563;.2697,1.0353,1.9079;.7497,-2.7307,.6654;.9661,-2.4876,-.2632;-.1726,-3.0154,.6539;1.4572,.5884,-1.2703;.6236,.5887,-.7886;1.3618,1.2945,-1.9867;1.0753,2.4378,-3.0397;.1868,2.185,-3.3364;.9414,3.2336,-2.4781;-2.4662,2.1416,3.1416;-1.5758,2.3221,2.8064;-2.3948,1.2137,3.4429;3.4872,1.1071,.4119;2.7588,.8826,-.211;3.2769,2.0151,.6992;.6156,-.5518,2.3961;1.5492,-.5858,2.707;.5749,-1.2532,1.7149;2.1675,3.4331,1.1308;1.3835,2.8794,1.4118;2.3485,4.0248,1.8625;-1.9981,-.5687,3.6128;-2.5059,-.966,2.8995;-1.0724,-.638,3.3251;-1.4511,1.1324,-3.0525;-1.2051,.1873,-3.1598;-2.4262,1.1301,-3.043; -1925.52735793 3391.40000766 -5316.92736559 -9456.13922513 4139.21185954 -3839.22477864 1913.69742072 2.00618172 121.000129829665 121.000129829665 242.000259659329 -124.330960837721 -10.901585785819 -135.232546623540 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 -679.0328 -678.9569 -678.8272 -528.4741 -528.2976 -528.2743 -528.1289 -527.9030 -527.8017 -527.7609 -527.7191 -527.6540 -527.5807 -527.5156 -527.5059 -527.4878 -527.4185 -527.3941 -527.3790 -527.3638 -527.3536 -527.2942 -527.1649 -527.0418 -189.3126 -32.8743 -31.5810 -31.5603 -28.6460 -28.4187 -28.2393 -28.1550 -27.9175 -27.8411 -27.7405 -27.7006 -27.6040 -27.5539 -27.4710 -27.4196 -27.4054 -27.3712 -27.3314 -27.2033 -27.1688 -27.1269 -26.9194 -26.8861 -26.7282 -14.7037 -14.4610 -14.2918 -14.1425 -14.1067 -13.8969 -13.8303 -13.7876 -13.7186 -13.5599 -13.5241 -13.4875 -13.4075 -13.3978 -13.2527 -13.2443 -13.1640 -13.0860 -13.0521 -12.9922 -12.9289 -12.7693 -12.4895 -12.3282 -11.4837 -11.3596 -11.0640 -10.8120 -10.5988 -10.4935 -10.4263 -10.3182 -10.1416 -10.0877 -10.0452 -9.8609 -9.7842 -9.7369 -9.5967 -9.5471 -9.4992 -9.4399 -9.3854 -9.2703 -9.2201 -9.1349 -8.9635 -8.9387 -8.8029 -8.6922 -8.4572 -8.3045 -8.1193 -8.0414 -7.9535 -7.7714 -7.7027 -7.5961 -7.5665 -7.5359 -7.5129 -7.4642 -7.4216 -7.3891 -7.2634 -7.2493 -7.2281 -7.1302 -7.1146 -7.0858 -7.0018 -6.8059 4.3271 4.9924 5.4433 5.9428 6.0265 6.2165 6.2335 6.9451 7.3775 7.3858 7.7421 7.9328 7.9926 8.3831 8.6251 8.6880 9.0833 9.3040 9.6088 9.7763 10.0413 10.1146 10.4299 10.4853 10.6762 10.8286 10.9537 11.0957 11.2297 11.4107 11.4627 11.5036 11.5690 11.6003 11.7490 11.8739 11.9520 12.2266 12.2624 12.4167 12.4800 12.6209 12.7337 13.2477 14.1244 15.6775 16.3725 16.5457 18.2215 23.7346 24.0817 24.4604 24.7806 24.8944 25.0237 25.3741 25.4416 25.5540 25.6105 25.8419 26.2069 26.4461 26.4715 26.6354 26.7908 26.9430 27.0142 27.1864 27.2789 27.4507 27.5363 27.6822 27.8390 27.9776 28.0328 28.2668 28.4521 28.5932 28.7392 28.8785 28.9590 29.0358 29.1335 29.3319 29.3850 29.5121 29.5754 29.8225 29.9784 30.0851 30.2246 30.4919 30.5782 30.6972 30.8761 30.9252 30.9486 31.1288 31.3497 31.4891 31.6147 31.7933 31.9897 32.0167 32.2367 32.3099 32.4825 32.5898 32.7434 32.8214 32.8614 33.1728 33.2503 33.3913 33.5761 33.6907 33.9173 33.9732 34.0423 34.3117 34.4368 34.4748 34.5196 34.6383 34.9364 35.0332 35.2248 35.3620 35.4480 35.5242 35.6931 35.8315 35.9333 36.2181 36.2545 36.3279 36.5163 36.7847 36.9707 37.2071 37.2556 37.4529 37.8828 38.1147 38.6045 38.7366 39.0676 39.1989 39.3420 39.4721 39.7630 39.8108 39.9168 40.0854 40.1825 40.2464 40.8768 41.1013 41.4755 41.6385 41.8909 42.2401 42.4643 42.6899 42.7910 43.5248 43.8063 44.6114 45.3711 46.1812 48.5052 48.7270 48.8068 49.0691 49.5856 49.8339 50.0515 50.2395 50.3378 50.3691 50.4535 50.5058 50.5143 50.5737 50.6235 50.6606 50.7538 50.8133 50.8737 50.9376 50.9492 50.9699 50.9869 51.0235 51.0824 51.1117 51.1283 51.1529 51.2089 51.2241 51.2683 51.2933 51.3023 51.3253 51.3775 51.3941 51.4393 51.4483 51.4693 51.5036 51.5823 51.6243 51.6603 51.6956 51.7892 51.8582 51.8812 51.9388 51.9813 52.0385 52.1616 52.2309 52.4131 52.5339 52.6185 52.7438 52.9287 53.1972 53.2871 53.4647 53.6246 53.7465 54.0969 54.2013 54.5967 54.6724 54.8796 55.0625 55.2340 55.2564 55.6479 55.7519 55.8467 55.8763 56.0535 56.2430 56.4116 56.6325 56.8353 57.0857 57.1597 57.2669 57.3324 57.8294 58.0520 58.3908 58.6212 59.5877 59.5987 60.1454 60.6871 66.5003 68.8174 69.1406 69.5864 69.6855 69.7098 70.0266 70.2325 70.3645 70.4704 71.0087 71.2686 71.3847 71.6447 71.8813 72.2083 72.3573 72.5334 72.5731 72.9998 73.3964 73.5379 74.3672 74.4822 75.2744 75.5278 76.1016 76.1466 76.2702 76.4330 76.4692 76.5703 76.8278 77.0491 77.2287 77.2665 77.5145 77.6761 77.8501 77.9773 78.0784 78.4255 78.5546 78.6477 79.1107 79.8528 87.0545 90.7194 91.7892 92.0126 273.3094 689.7630 690.4706 691.0561 692.1031 692.8731 693.9225 694.5480 695.2165 695.3408 695.9529 696.2876 696.4565 696.6844 697.3506 697.7939 698.2445 698.4055 698.7004 699.3587 699.6769 701.0311 893.2706 893.5495 902.6067 -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 0.701188 -0.402329 -0.407448 -0.420334 -0.738835 0.429350 0.450482 0.450709 0.425222 -0.888792 0.431595 -0.890104 0.441359 0.443929 0.455780 -0.913679 0.463611 -0.940787 0.458779 -0.894762 0.447524 -0.879782 0.419509 0.460752 -0.875780 0.427838 0.454228 -0.873094 0.470023 0.421157 -0.910057 0.426834 0.433545 -0.914895 0.452665 0.445296 -0.941708 0.459217 0.465802 -0.916116 0.454013 0.462958 -0.906731 0.442005 0.475069 -0.896671 0.450328 0.448910 -0.896935 0.429897 0.441073 -0.929514 0.467447 0.458486 -0.925952 0.455768 0.457423 -0.885467 0.466330 0.417822 -0.883896 0.445012 0.447913 -0.924023 0.452197 0.448647 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 4.2988 9.4023 9.4074 9.4203 8.7388 0.5706 0.5495 0.5493 0.5748 8.8888 0.5684 8.8901 0.5586 0.5561 0.5442 8.9137 0.5364 8.9408 0.5412 8.8948 0.5525 8.8798 0.5805 0.5392 8.8758 0.5722 0.5458 8.8731 0.5300 0.5788 8.9101 0.5732 0.5665 8.9149 0.5473 0.5547 8.9417 0.5408 0.5342 8.9161 0.5460 0.5370 8.9067 0.5580 0.5249 8.8967 0.5497 0.5511 8.8969 0.5701 0.5589 8.9295 0.5326 0.5415 8.9260 0.5442 0.5426 8.8855 0.5337 0.5822 8.8839 0.5550 0.5521 8.9240 0.5478 0.5514 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 0.7012 -0.4023 -0.4074 -0.4203 -0.7388 0.4294 0.4505 0.4507 0.4252 -0.8888 0.4316 -0.8901 0.4414 0.4439 0.4558 -0.9137 0.4636 -0.9408 0.4588 -0.8948 0.4475 -0.8798 0.4195 0.4608 -0.8758 0.4278 0.4542 -0.8731 0.4700 0.4212 -0.9101 0.4268 0.4335 -0.9149 0.4527 0.4453 -0.9417 0.4592 0.4658 -0.9161 0.4540 0.4630 -0.9067 0.4420 0.4751 -0.8967 0.4503 0.4489 -0.8969 0.4299 0.4411 -0.9295 0.4674 0.4585 -0.9260 0.4558 0.4574 -0.8855 0.4663 0.4178 -0.8839 0.4450 0.4479 -0.9240 0.4522 0.4486 3.6628 0.9999 1.0068 0.9899 1.8919 0.7932 0.8288 0.8130 0.8350 1.6516 0.8286 1.6538 0.8172 0.8187 0.8047 1.6617 0.8023 1.6347 0.8207 1.6381 0.8153 1.6646 0.8046 0.8140 1.6541 0.8114 0.8107 1.6704 0.8015 0.8072 1.6239 0.8396 0.8393 1.6370 0.8254 0.8124 1.6354 0.8145 0.8122 1.6617 0.8213 0.7979 1.6770 0.8079 0.8060 1.6683 0.8086 0.8261 1.6481 0.8280 0.8301 1.6565 0.8031 0.8123 1.6584 0.8203 0.8152 1.6650 0.8069 0.8067 1.6533 0.8027 0.8165 1.6491 0.8248 0.8204 3.6628 0.9999 1.0068 0.9899 1.8919 0.7932 0.8288 0.8130 0.8350 1.6516 0.8286 1.6538 0.8172 0.8187 0.8047 1.6617 0.8023 1.6347 0.8207 1.6381 0.8153 1.6646 0.8046 0.8140 1.6541 0.8114 0.8107 1.6704 0.8015 0.8072 1.6239 0.8396 0.8393 1.6370 0.8254 0.8124 1.6354 0.8145 0.8122 1.6617 0.8213 0.7979 1.6770 0.8079 0.8060 1.6683 0.8086 0.8261 1.6481 0.8280 0.8301 1.6565 0.8031 0.8123 1.6584 0.8203 0.8152 1.6650 0.8069 0.8067 1.6533 0.8027 0.8165 1.6491 0.8248 0.8204 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9209 0.8916 0.8287 0.8811 0.7834 0.1005 0.6631 0.1487 0.7135 0.7365 0.7357 0.7169 0.1573 0.7356 0.7120 0.1549 0.6550 0.1645 0.1433 0.6400 0.1521 0.1714 0.7165 0.1425 0.8028 0.6349 0.1766 0.7815 0.7032 0.1250 0.6586 0.7979 0.1422 0.7142 0.6948 0.1610 0.1169 0.6558 0.7274 0.1689 0.6474 0.6372 0.1893 0.1655 0.6516 0.7137 0.1347 0.7507 0.5752 0.1470 0.2272 0.7222 0.6686 0.7377 0.6933 0.1373 0.6523 0.6867 0.1227 0.6582 0.6711 0.1011 0.6096 0.8040 0.7540 0.7131 0.6661 0.6924 0 1 0 2 0 3 0 4 4 5 4 26 6 17 6 63 7 15 8 19 9 10 9 13 9 47 11 12 11 14 11 64 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 28 51 30 31 30 32 30 55 31 51 33 34 33 35 34 48 36 37 36 38 36 58 38 54 39 40 39 41 39 56 42 43 42 44 42 52 44 45 45 46 45 47 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 -0.035202274 -1925.319664563409 26.05144 -24.46341 1.58803 14.88730 -15.89997 -1.01266 -2.64289 2.12758 -0.51531 1.95266 4.96327