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:-2.6031,-1.625,-.009;-1.5468,-.71,-.0293;-2.1604,-2.8715,.4732;-3.585,-1.1454,.8988;-3.1265,-1.7243,-1.3572;-3.793,-2.4103,-1.4234;-1.1514,1.7919,-1.3645;2.3737,-2.4885,-1.8451;3.8198,-2.7018,.5838;.9313,4.1238,-1.1472;1.4307,4.0312,-.3207;-.9276,-1.6842,-3.2697;-.1239,-2.0505,-2.8706;.0497,3.7769,-.9356;-1.6432,-1.8707,-2.6442;1.4264,-2.2968,-1.7473;1.4159,-1.3534,-1.4676;-1.2334,2.3454,-.5633;-2.1492,2.2062,-.2239;3.5442,-3.0111,1.4567;2.6002,-3.2027,1.3627;4.2109,-2.1387,-1.4257;4.9777,-2.558,-1.8174;4.3337,-1.1673,-1.5625;-3.8746,.8576,-2.5391;-4.0354,1.4215,-1.7778;-3.7082,-.0213,-2.1639;4.5327,.5107,-1.7357;3.853,.9086,-2.2908;4.3111,.8106,-.8291;3.2089,-.7008,3.0145;3.4605,-.0434,2.3463;3.4262,-1.5529,2.5889;-3.6359,1.8465,.5949;-3.3655,2.0892,1.5135;-3.7103,.8864,.6417;.0306,1.9615,1.8061;-.4047,1.9833,.9246;.2123,1.0123,2.0187;.7354,-2.9224,.8191;.9218,-2.7743,-.1316;-.1926,-3.1793,.8552;1.3178,.1796,-.7737;.4044,.1696,-.4677;1.3891,.8806,-1.4807;1.6156,1.9871,-2.6484;.7947,1.8253,-3.1382;1.4608,2.8409,-2.1757;-2.5747,2.1792,3.0665;-1.6592,2.333,2.7876;-2.5418,1.253,3.379;3.4526,1.0209,.732;2.6348,.6322,.3609;3.1885,1.9301,.9686;.561,-.5891,2.4935;1.4844,-.6217,2.8458;.541,-1.3018,1.8292;2.1498,3.3758,1.3579;1.3363,2.8499,1.6152;2.3488,3.9482,2.1004;-2.154,-.535,3.5989;-2.6347,-.9303,2.8656;-1.2181,-.6248,3.358;-1.0742,1.0341,-3.0601;-.9439,.0613,-3.1407;-2.0373,1.1459,-3.1365; 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 3430.4170038384 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 1.967e-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 0.415 sec Total time needed 0.471 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:-2.6031,-1.625,-.009;-1.5468,-.71,-.0293;-2.1604,-2.8715,.4732;-3.585,-1.1454,.8988;-3.1265,-1.7243,-1.3572;-3.793,-2.4103,-1.4234;-1.1514,1.7919,-1.3645;2.3737,-2.4885,-1.8451;3.8198,-2.7018,.5838;.9313,4.1238,-1.1472;1.4307,4.0312,-.3207;-.9276,-1.6842,-3.2697;-.1239,-2.0505,-2.8706;.0497,3.7769,-.9356;-1.6432,-1.8707,-2.6442;1.4264,-2.2968,-1.7473;1.4159,-1.3534,-1.4676;-1.2334,2.3454,-.5633;-2.1492,2.2062,-.2239;3.5442,-3.0111,1.4567;2.6002,-3.2027,1.3627;4.2109,-2.1387,-1.4257;4.9777,-2.558,-1.8174;4.3337,-1.1673,-1.5625;-3.8746,.8576,-2.5391;-4.0354,1.4215,-1.7778;-3.7082,-.0213,-2.1639;4.5327,.5107,-1.7357;3.853,.9086,-2.2908;4.3111,.8106,-.8291;3.2089,-.7008,3.0145;3.4605,-.0434,2.3463;3.4262,-1.5529,2.5889;-3.6359,1.8465,.5949;-3.3655,2.0892,1.5135;-3.7103,.8864,.6417;.0306,1.9615,1.8061;-.4047,1.9833,.9246;.2123,1.0123,2.0187;.7354,-2.9224,.8191;.9218,-2.7743,-.1316;-.1926,-3.1793,.8552;1.3178,.1796,-.7737;.4044,.1696,-.4677;1.3891,.8806,-1.4807;1.6156,1.9871,-2.6484;.7947,1.8253,-3.1382;1.4608,2.8409,-2.1757;-2.5747,2.1792,3.0665;-1.6592,2.333,2.7876;-2.5418,1.253,3.379;3.4526,1.0209,.732;2.6348,.6322,.3609;3.1885,1.9301,.9686;.561,-.5891,2.4935;1.4844,-.6217,2.8458;.541,-1.3018,1.8292;2.1498,3.3758,1.3579;1.3363,2.8499,1.6152;2.3488,3.9482,2.1004;-2.154,-.535,3.5989;-2.6347,-.9303,2.8656;-1.2181,-.6248,3.358;-1.0742,1.0341,-3.0601;-.9439,.0613,-3.1407;-2.0373,1.1459,-3.1365; -1925.52943235 3430.41700384 -5355.94643619 -9534.07233314 4178.12589695 -3839.21101299 1913.68158064 2.00619113 121.000106255484 121.000106255484 242.000212510967 -124.325485366736 -10.900031365912 -135.225516732648 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 -679.0556 -678.9725 -678.9411 -528.2905 -528.2713 -528.2426 -527.9774 -527.8816 -527.8354 -527.7759 -527.7704 -527.7689 -527.6506 -527.6159 -527.5983 -527.5817 -527.4968 -527.4290 -527.3894 -527.3636 -527.3281 -527.3272 -527.0697 -527.0558 -189.3576 -32.9287 -31.6514 -31.5879 -28.5469 -28.3687 -28.2937 -28.0057 -27.9368 -27.8426 -27.7493 -27.7296 -27.6323 -27.5921 -27.4934 -27.4463 -27.4287 -27.4135 -27.3462 -27.2928 -27.2288 -27.1681 -26.9507 -26.8452 -26.7621 -14.8120 -14.3915 -14.2878 -14.2169 -13.9729 -13.9024 -13.8420 -13.7032 -13.6614 -13.6337 -13.5766 -13.5194 -13.4402 -13.3452 -13.2950 -13.2140 -13.1774 -13.0890 -13.0050 -12.9916 -12.8694 -12.7655 -12.5166 -12.4100 -11.3017 -11.2752 -10.9676 -10.8336 -10.5582 -10.5197 -10.4541 -10.2706 -10.1803 -10.1126 -10.0401 -9.9063 -9.8785 -9.7571 -9.6562 -9.5973 -9.5850 -9.5410 -9.4368 -9.3575 -9.3132 -9.1274 -9.0445 -8.9836 -8.8574 -8.7139 -8.4792 -8.1278 -8.0818 -8.0183 -7.8658 -7.7640 -7.6827 -7.6399 -7.6112 -7.5748 -7.5328 -7.5265 -7.4907 -7.4130 -7.3916 -7.2612 -7.2272 -7.2136 -7.1195 -7.1189 -6.8742 -6.8304 4.3219 5.2223 5.4004 5.8746 6.0722 6.2506 6.6327 6.9229 7.1341 7.3922 7.7217 7.9108 8.1581 8.3038 8.6697 8.7633 8.9358 9.3354 9.5105 9.7877 9.9954 10.1486 10.2187 10.3999 10.6452 10.7426 10.9546 10.9995 11.1709 11.2655 11.3468 11.3840 11.4621 11.5082 11.7127 11.7957 11.9182 12.0660 12.1392 12.2476 12.4236 12.5111 12.6325 13.3625 14.1516 15.5941 16.3054 16.4882 18.1766 23.8360 23.8542 24.1812 24.6160 24.9195 25.1168 25.2879 25.5068 25.5438 25.6144 25.8248 26.1665 26.3918 26.4915 26.6375 26.8402 26.9030 27.1856 27.2025 27.2762 27.4115 27.5594 27.6390 27.8578 27.9642 28.2405 28.3616 28.5061 28.6318 28.7259 28.8911 28.9753 29.0580 29.3139 29.4307 29.5075 29.5164 29.6416 29.8760 29.9648 30.0920 30.4004 30.5406 30.5921 30.7123 30.7614 30.8446 31.0444 31.2610 31.3584 31.4923 31.6652 31.7972 32.0786 32.1215 32.2497 32.3007 32.4451 32.6318 32.7131 32.8388 33.0358 33.1302 33.2619 33.5154 33.5544 33.8037 33.8836 33.9107 34.1660 34.2413 34.3778 34.4716 34.6175 34.8222 35.0219 35.1022 35.2154 35.3690 35.4469 35.4908 35.6390 35.7954 35.9018 36.1922 36.2668 36.4346 36.7039 36.9875 37.0681 37.1045 37.2935 37.6343 37.8132 38.3488 38.7413 38.7957 39.1451 39.2000 39.2193 39.4600 39.5607 39.6942 39.8986 40.1229 40.2576 40.6249 40.8164 40.9839 41.4808 41.6575 41.7924 41.9305 42.3935 42.5207 43.1437 43.5442 44.4291 44.7276 45.7387 46.2131 48.3830 48.7246 48.8327 49.1380 49.5309 49.9302 50.2551 50.2887 50.3591 50.3752 50.4319 50.4955 50.6111 50.6309 50.6539 50.6941 50.7475 50.7980 50.8466 50.8715 50.9109 50.9450 50.9617 50.9828 51.0298 51.1086 51.1368 51.1877 51.2113 51.2336 51.2421 51.2847 51.2966 51.3284 51.3733 51.3958 51.4583 51.4767 51.5283 51.5638 51.6134 51.6455 51.6863 51.7453 51.7768 51.8127 51.9213 51.9279 51.9761 52.0280 52.1070 52.2300 52.2845 52.4980 52.5570 52.8311 53.0068 53.2195 53.2443 53.4095 53.4897 53.8098 53.8680 54.2532 54.5335 54.6051 54.9172 54.9324 55.1162 55.4500 55.6105 55.7296 55.9185 56.0515 56.1513 56.3575 56.4494 56.5524 56.8460 57.1060 57.1344 57.2854 57.4561 57.7581 58.1605 58.4087 58.9600 59.6314 60.0102 60.1043 60.9488 66.5293 68.6676 69.1663 69.2903 69.5619 69.5801 69.9194 70.2701 70.3862 70.8423 71.1749 71.3526 71.3639 71.5242 71.9000 72.0209 72.1852 72.2674 72.4376 72.8576 72.8747 73.2000 73.8070 74.3616 75.1153 75.5162 75.9701 76.1112 76.2238 76.3065 76.3587 76.6343 76.7840 76.9132 76.9805 77.1073 77.3054 77.5090 77.5423 77.7057 78.0367 78.2990 78.5378 78.6376 78.9500 79.4089 87.0924 90.7542 91.5826 91.9983 273.4342 689.8780 690.5296 691.0244 692.0036 692.6378 693.7209 694.3621 694.9641 695.2516 695.8204 696.2104 696.4538 696.6598 697.3406 697.9754 698.0237 698.2389 698.7465 699.3142 699.9999 700.8378 893.1360 893.6371 902.5349 -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 0.701141 -0.404636 -0.402735 -0.419804 -0.736374 0.429567 0.445488 0.450089 0.427735 -0.891022 0.439723 -0.897538 0.445434 0.444895 0.454444 -0.912814 0.458988 -0.936366 0.459497 -0.885333 0.445223 -0.881997 0.417819 0.458971 -0.875868 0.427145 0.450326 -0.882545 0.434492 0.456052 -0.901318 0.433848 0.440827 -0.913201 0.453047 0.445013 -0.940080 0.458325 0.467661 -0.909698 0.450166 0.455883 -0.914177 0.454092 0.461778 -0.906007 0.452904 0.454703 -0.898170 0.432198 0.440425 -0.911084 0.453005 0.451883 -0.925436 0.457423 0.451591 -0.887095 0.469197 0.421895 -0.882770 0.447215 0.445713 -0.925043 0.450084 0.445205 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 9.4046 9.4027 9.4198 8.7364 0.5704 0.5545 0.5499 0.5723 8.8910 0.5603 8.8975 0.5546 0.5551 0.5456 8.9128 0.5410 8.9364 0.5405 8.8853 0.5548 8.8820 0.5822 0.5410 8.8759 0.5729 0.5497 8.8825 0.5655 0.5439 8.9013 0.5662 0.5592 8.9132 0.5470 0.5550 8.9401 0.5417 0.5323 8.9097 0.5498 0.5441 8.9142 0.5459 0.5382 8.9060 0.5471 0.5453 8.8982 0.5678 0.5596 8.9111 0.5470 0.5481 8.9254 0.5426 0.5484 8.8871 0.5308 0.5781 8.8828 0.5528 0.5543 8.9250 0.5499 0.5548 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 -0.4046 -0.4027 -0.4198 -0.7364 0.4296 0.4455 0.4501 0.4277 -0.8910 0.4397 -0.8975 0.4454 0.4449 0.4544 -0.9128 0.4590 -0.9364 0.4595 -0.8853 0.4452 -0.8820 0.4178 0.4590 -0.8759 0.4271 0.4503 -0.8825 0.4345 0.4561 -0.9013 0.4338 0.4408 -0.9132 0.4530 0.4450 -0.9401 0.4583 0.4677 -0.9097 0.4502 0.4559 -0.9142 0.4541 0.4618 -0.9060 0.4529 0.4547 -0.8982 0.4322 0.4404 -0.9111 0.4530 0.4519 -0.9254 0.4574 0.4516 -0.8871 0.4692 0.4219 -0.8828 0.4472 0.4457 -0.9250 0.4501 0.4452 3.6606 0.9998 1.0106 0.9885 1.8945 0.7928 0.8331 0.8156 0.8287 1.6567 0.8238 1.6501 0.8179 0.8163 0.8065 1.6666 0.8069 1.6366 0.8198 1.6446 0.8146 1.6572 0.8058 0.8179 1.6480 0.8126 0.8131 1.6642 0.8081 0.8143 1.6456 0.8276 0.8291 1.6388 0.8254 0.8107 1.6399 0.8163 0.8109 1.6560 0.8228 0.8007 1.6669 0.8078 0.8187 1.6635 0.8050 0.8228 1.6484 0.8263 0.8304 1.6709 0.8149 0.8183 1.6547 0.8216 0.8191 1.6704 0.8030 0.8039 1.6539 0.8020 0.8173 1.6407 0.8282 0.8204 3.6606 0.9998 1.0106 0.9885 1.8945 0.7928 0.8331 0.8156 0.8287 1.6567 0.8238 1.6501 0.8179 0.8163 0.8065 1.6666 0.8069 1.6366 0.8198 1.6446 0.8146 1.6572 0.8058 0.8179 1.6480 0.8126 0.8131 1.6642 0.8081 0.8143 1.6456 0.8276 0.8291 1.6388 0.8254 0.8107 1.6399 0.8163 0.8109 1.6560 0.8228 0.8007 1.6669 0.8078 0.8187 1.6635 0.8050 0.8228 1.6484 0.8263 0.8304 1.6709 0.8149 0.8183 1.6547 0.8216 0.8191 1.6704 0.8030 0.8039 1.6539 0.8020 0.8173 1.6407 0.8282 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 0.8927 0.9087 0.8315 0.8887 0.7830 0.6738 0.1410 0.7107 0.1024 0.7482 0.7200 0.7208 0.1715 0.1034 0.7190 0.7115 0.1645 0.6486 0.1559 0.1521 0.6415 0.1537 0.1682 0.7268 0.1326 0.8044 0.6388 0.1764 0.7815 0.7129 0.1111 0.7732 0.6756 0.1399 0.7235 0.6973 0.1765 0.1033 0.6542 0.7330 0.1706 0.6464 0.6363 0.1940 0.1632 0.6634 0.7295 0.1190 0.7237 0.5995 0.1221 0.2064 0.7260 0.6512 0.7334 0.6960 0.1351 0.6787 0.6900 0.1265 0.6436 0.6897 0.6013 0.8001 0.7495 0.7201 0.6602 0.7064 0 1 0 2 0 3 0 4 4 5 6 17 6 63 7 15 7 21 8 19 9 10 9 13 9 47 10 57 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 29 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 57 58 57 59 60 61 60 62 63 64 63 65 -0.036039242 -1925.320885478404 25.49241 -24.52965 0.96276 15.35084 -15.71190 -0.36106 -3.52968 2.53644 -0.99324 1.42961 3.63379 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:-2.6032,-1.6251,-.0092;-1.5472,-.71,-.0292;-2.1613,-2.872,.4728;-3.586,-1.1453,.898;-3.1269,-1.7241,-1.3575;-3.7931,-2.4107,-1.4247;-1.1532,1.7929,-1.3646;2.3732,-2.4888,-1.8442;3.8198,-2.7039,.5835;.931,4.124,-1.1482;1.4299,4.0331,-.321;-.9276,-1.6838,-3.2701;-.1234,-2.0492,-2.8711;.0488,3.7785,-.9362;-1.6428,-1.872,-2.6446;1.426,-2.2973,-1.7466;1.415,-1.3526,-1.4698;-1.2324,2.346,-.563;-2.1483,2.2092,-.2228;3.5438,-3.011,1.4571;2.5999,-3.2038,1.363;4.2112,-2.1389,-1.4256;4.9779,-2.56,-1.8153;4.3374,-1.1673,-1.5615;-3.8745,.8574,-2.5393;-4.0355,1.4203,-1.777;-3.7107,-.0222,-2.1644;4.5319,.5089,-1.7353;3.8521,.9076,-2.2893;4.3135,.8098,-.8283;3.2081,-.6996,3.014;3.4617,-.0442,2.3445;3.4249,-1.5533,2.591;-3.635,1.8442,.5953;-3.3639,2.0878,1.5138;-3.7091,.8842,.6429;.0313,1.9631,1.8067;-.4052,1.9845,.9258;.2136,1.0143,2.0191;.7343,-2.9218,.8195;.9222,-2.7751,-.1313;-.1933,-3.1802,.8548;1.3182,.1797,-.7743;.4047,.1686,-.4684;1.3888,.8809,-1.4807;1.615,1.9874,-2.649;.7949,1.8251,-3.14;1.4598,2.8424,-2.1786;-2.5749,2.1796,3.0659;-1.6598,2.3347,2.7872;-2.5399,1.2552,3.3831;3.4518,1.0223,.7314;2.6336,.6331,.3619;3.1877,1.931,.97;.5618,-.5895,2.4938;1.4852,-.6245,2.8463;.5404,-1.3025,1.83;2.1491,3.3779,1.3581;1.3384,2.8483,1.6172;2.3484,3.9506,2.1002;-2.1531,-.5351,3.5978;-2.6337,-.9324,2.8658;-1.2171,-.6267,3.3577;-1.0754,1.0345,-3.0571;-.9436,.0627,-3.1468;-2.038,1.1462,-3.1394; 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 3430.3591452536 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 1.968e-02 Time for diagonalization 0.055 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.048 sec Total time needed 0.104 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:-2.6032,-1.6251,-.0092;-1.5472,-.71,-.0292;-2.1613,-2.872,.4728;-3.586,-1.1453,.898;-3.1269,-1.7241,-1.3575;-3.7931,-2.4107,-1.4247;-1.1532,1.7929,-1.3646;2.3732,-2.4888,-1.8442;3.8198,-2.7039,.5835;.931,4.124,-1.1482;1.4299,4.0331,-.321;-.9276,-1.6838,-3.2701;-.1234,-2.0492,-2.8711;.0488,3.7785,-.9362;-1.6428,-1.872,-2.6446;1.426,-2.2973,-1.7466;1.415,-1.3526,-1.4698;-1.2324,2.346,-.563;-2.1483,2.2092,-.2228;3.5438,-3.011,1.4571;2.5999,-3.2038,1.363;4.2112,-2.1389,-1.4256;4.9779,-2.56,-1.8153;4.3374,-1.1673,-1.5615;-3.8745,.8574,-2.5393;-4.0355,1.4203,-1.777;-3.7107,-.0222,-2.1644;4.5319,.5089,-1.7353;3.8521,.9076,-2.2893;4.3135,.8098,-.8283;3.2081,-.6996,3.014;3.4617,-.0442,2.3445;3.4249,-1.5533,2.591;-3.635,1.8442,.5953;-3.3639,2.0878,1.5138;-3.7091,.8842,.6429;.0313,1.9631,1.8067;-.4052,1.9845,.9258;.2136,1.0143,2.0191;.7343,-2.9218,.8195;.9222,-2.7751,-.1313;-.1933,-3.1802,.8548;1.3182,.1797,-.7743;.4047,.1686,-.4684;1.3888,.8809,-1.4807;1.615,1.9874,-2.649;.7949,1.8251,-3.14;1.4598,2.8424,-2.1786;-2.5749,2.1796,3.0659;-1.6598,2.3347,2.7872;-2.5399,1.2552,3.3831;3.4518,1.0223,.7314;2.6336,.6331,.3619;3.1877,1.931,.97;.5618,-.5895,2.4938;1.4852,-.6245,2.8463;.5404,-1.3025,1.83;2.1491,3.3779,1.3581;1.3384,2.8483,1.6172;2.3484,3.9506,2.1002;-2.1531,-.5351,3.5978;-2.6337,-.9324,2.8658;-1.2171,-.6267,3.3577;-1.0754,1.0345,-3.0571;-.9436,.0627,-3.1468;-2.038,1.1462,-3.1394; -1925.52942076 3430.35914525 -5355.88856602 -9534.01003078 4178.12146476 -3839.20827476 1913.67885400 2.00619256 121.000099691631 121.000099691631 242.000199383261 -124.325335707913 -10.900018247338 -135.225353955251 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 -679.0452 -678.9633 -678.9369 -528.2819 -528.2619 -528.2360 -527.9775 -527.8770 -527.8279 -527.7676 -527.7663 -527.7653 -527.6460 -527.6047 -527.5903 -527.5725 -527.4850 -527.4159 -527.3892 -527.3610 -527.3258 -527.3212 -527.0715 -527.0569 -189.3504 -32.9194 -31.6437 -31.5796 -28.5398 -28.3618 -28.2878 -28.0007 -27.9292 -27.8350 -27.7405 -27.7226 -27.6276 -27.5838 -27.4846 -27.4382 -27.4223 -27.4059 -27.3406 -27.2876 -27.2222 -27.1619 -26.9468 -26.8428 -26.7589 -14.8026 -14.3858 -14.2801 -14.2114 -13.9690 -13.8976 -13.8369 -13.6970 -13.6531 -13.6281 -13.5660 -13.5173 -13.4282 -13.3387 -13.2892 -13.2106 -13.1698 -13.0813 -12.9969 -12.9833 -12.8707 -12.7667 -12.5084 -12.4014 -11.2975 -11.2673 -10.9630 -10.8251 -10.5536 -10.5129 -10.4480 -10.2647 -10.1725 -10.1060 -10.0343 -9.9018 -9.8731 -9.7520 -9.6521 -9.5912 -9.5788 -9.5340 -9.4333 -9.3493 -9.3054 -9.1236 -9.0359 -8.9776 -8.8491 -8.7084 -8.4694 -8.1209 -8.0763 -8.0107 -7.8643 -7.7587 -7.6785 -7.6356 -7.6074 -7.5662 -7.5269 -7.5169 -7.4870 -7.4044 -7.3840 -7.2501 -7.2248 -7.2125 -7.1155 -7.1094 -6.8727 -6.8267 4.3302 5.2292 5.4065 5.8803 6.0788 6.2568 6.6382 6.9279 7.1377 7.3972 7.7254 7.9144 8.1639 8.3074 8.6740 8.7670 8.9440 9.3411 9.5169 9.7921 9.9960 10.1549 10.2162 10.4017 10.6512 10.7441 10.9607 10.9994 11.1763 11.2707 11.3497 11.3885 11.4623 11.5114 11.7132 11.8027 11.9286 12.0701 12.1465 12.2506 12.4274 12.5178 12.6345 13.3674 14.1607 15.6032 16.3112 16.4932 18.1839 23.8433 23.8585 24.1852 24.6230 24.9268 25.1222 25.2946 25.5131 25.5485 25.6184 25.8315 26.1687 26.3958 26.4957 26.6396 26.8355 26.9071 27.1893 27.2069 27.2776 27.4141 27.5647 27.6418 27.8606 27.9635 28.2429 28.3629 28.5101 28.6360 28.7274 28.8931 28.9745 29.0587 29.3190 29.4336 29.5088 29.5176 29.6443 29.8763 29.9782 30.0983 30.4034 30.5452 30.5989 30.7170 30.7632 30.8481 31.0479 31.2665 31.3622 31.5000 31.6715 31.8043 32.0886 32.1229 32.2529 32.3068 32.4505 32.6367 32.7218 32.8433 33.0451 33.1346 33.2648 33.5169 33.5572 33.8109 33.8869 33.9193 34.1719 34.2448 34.3840 34.4791 34.6237 34.8289 35.0272 35.1119 35.2227 35.3728 35.4541 35.5061 35.6478 35.7994 35.9063 36.2069 36.2682 36.4430 36.7087 36.9930 37.0771 37.1119 37.3020 37.6371 37.8132 38.3576 38.7431 38.7823 39.1499 39.1936 39.2211 39.4624 39.5544 39.6987 39.9033 40.1241 40.2648 40.6166 40.7911 40.9657 41.4781 41.6604 41.7807 41.9281 42.3919 42.5199 43.1433 43.5371 44.4258 44.7210 45.7540 46.2199 48.3960 48.7228 48.8315 49.1374 49.5342 49.9320 50.2603 50.2939 50.3655 50.3822 50.4398 50.5001 50.6147 50.6373 50.6600 50.6974 50.7524 50.8012 50.8508 50.8741 50.9148 50.9525 50.9660 50.9886 51.0353 51.1145 51.1407 51.1915 51.2170 51.2370 51.2454 51.2898 51.2985 51.3354 51.3794 51.3986 51.4591 51.4821 51.5303 51.5681 51.6171 51.6497 51.6878 51.7429 51.7785 51.8090 51.9247 51.9283 51.9804 52.0335 52.1119 52.2338 52.2888 52.5048 52.5672 52.8414 53.0124 53.2269 53.2539 53.4131 53.4950 53.8172 53.8798 54.2625 54.5417 54.6141 54.9238 54.9425 55.1253 55.4551 55.6181 55.7418 55.9244 56.0555 56.1578 56.3607 56.4482 56.5552 56.8467 57.1063 57.1385 57.2852 57.4498 57.7600 58.1637 58.4125 58.9581 59.6297 60.0158 60.1086 60.9262 66.5267 68.6776 69.1708 69.2839 69.5575 69.5689 69.9089 70.2703 70.3784 70.8576 71.1694 71.3542 71.3625 71.5267 71.9087 72.0379 72.1861 72.2694 72.4445 72.8616 72.8873 73.1954 73.8431 74.3621 75.1152 75.5250 75.9646 76.1135 76.2167 76.3125 76.3554 76.6358 76.7806 76.8985 76.9763 77.1097 77.3064 77.5299 77.5634 77.7318 78.0395 78.2930 78.5300 78.6300 78.9616 79.4224 87.0987 90.7629 91.5854 91.9985 273.4398 689.8814 690.5289 691.0247 692.0069 692.6385 693.7207 694.3558 694.9674 695.2478 695.8144 696.2098 696.4510 696.6625 697.3328 697.9740 698.0176 698.2416 698.7387 699.3145 700.0001 700.8325 893.1441 893.6390 902.5440 -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 0.701401 -0.404296 -0.402885 -0.420053 -0.736373 0.429339 0.446178 0.450109 0.427729 -0.891235 0.439780 -0.897685 0.445370 0.444892 0.454484 -0.912783 0.458966 -0.936600 0.459390 -0.885442 0.445114 -0.882106 0.417602 0.459180 -0.876062 0.427104 0.450318 -0.882715 0.434701 0.456289 -0.901307 0.433905 0.440930 -0.913607 0.453062 0.445179 -0.940024 0.458516 0.467653 -0.909748 0.450238 0.455797 -0.914102 0.454209 0.461952 -0.906000 0.452609 0.454878 -0.898161 0.432268 0.440718 -0.911238 0.453158 0.451800 -0.925630 0.457416 0.451620 -0.887070 0.469204 0.421743 -0.883046 0.447254 0.445685 -0.925223 0.450327 0.445325 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 4.2986 9.4043 9.4029 9.4201 8.7364 0.5707 0.5538 0.5499 0.5723 8.8912 0.5602 8.8977 0.5546 0.5551 0.5455 8.9128 0.5410 8.9366 0.5406 8.8854 0.5549 8.8821 0.5824 0.5408 8.8761 0.5729 0.5497 8.8827 0.5653 0.5437 8.9013 0.5661 0.5591 8.9136 0.5469 0.5548 8.9400 0.5415 0.5323 8.9097 0.5498 0.5442 8.9141 0.5458 0.5380 8.9060 0.5474 0.5451 8.8982 0.5677 0.5593 8.9112 0.5468 0.5482 8.9256 0.5426 0.5484 8.8871 0.5308 0.5783 8.8830 0.5527 0.5543 8.9252 0.5497 0.5547 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 0.7014 -0.4043 -0.4029 -0.4201 -0.7364 0.4293 0.4462 0.4501 0.4277 -0.8912 0.4398 -0.8977 0.4454 0.4449 0.4545 -0.9128 0.4590 -0.9366 0.4594 -0.8854 0.4451 -0.8821 0.4176 0.4592 -0.8761 0.4271 0.4503 -0.8827 0.4347 0.4563 -0.9013 0.4339 0.4409 -0.9136 0.4531 0.4452 -0.9400 0.4585 0.4677 -0.9097 0.4502 0.4558 -0.9141 0.4542 0.4620 -0.9060 0.4526 0.4549 -0.8982 0.4323 0.4407 -0.9112 0.4532 0.4518 -0.9256 0.4574 0.4516 -0.8871 0.4692 0.4217 -0.8830 0.4473 0.4457 -0.9252 0.4503 0.4453 3.6603 1.0003 1.0105 0.9882 1.8944 0.7930 0.8324 0.8155 0.8288 1.6564 0.8238 1.6498 0.8180 0.8164 0.8065 1.6667 0.8069 1.6366 0.8199 1.6443 0.8147 1.6570 0.8060 0.8176 1.6477 0.8127 0.8132 1.6642 0.8079 0.8140 1.6457 0.8276 0.8290 1.6384 0.8253 0.8107 1.6400 0.8161 0.8109 1.6560 0.8227 0.8007 1.6672 0.8076 0.8185 1.6634 0.8052 0.8226 1.6485 0.8262 0.8300 1.6706 0.8148 0.8184 1.6545 0.8215 0.8190 1.6703 0.8030 0.8040 1.6535 0.8019 0.8174 1.6406 0.8279 0.8201 3.6603 1.0003 1.0105 0.9882 1.8944 0.7930 0.8324 0.8155 0.8288 1.6564 0.8238 1.6498 0.8180 0.8164 0.8065 1.6667 0.8069 1.6366 0.8199 1.6443 0.8147 1.6570 0.8060 0.8176 1.6477 0.8127 0.8132 1.6642 0.8079 0.8140 1.6457 0.8276 0.8290 1.6384 0.8253 0.8107 1.6400 0.8161 0.8109 1.6560 0.8227 0.8007 1.6672 0.8076 0.8185 1.6634 0.8052 0.8226 1.6485 0.8262 0.8300 1.6706 0.8148 0.8184 1.6545 0.8215 0.8190 1.6703 0.8030 0.8040 1.6535 0.8019 0.8174 1.6406 0.8279 0.8201 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.8933 0.9085 0.8310 0.8884 0.7831 0.6734 0.1408 0.7107 0.1023 0.7481 0.7201 0.7207 0.1713 0.1033 0.7190 0.7115 0.1643 0.6485 0.1560 0.1523 0.6419 0.1537 0.1680 0.7269 0.1323 0.8045 0.6384 0.1765 0.7815 0.7129 0.1108 0.7730 0.6756 0.1397 0.7234 0.6974 0.1765 0.1034 0.6541 0.7326 0.1705 0.6462 0.6367 0.1941 0.1628 0.6632 0.7296 0.1189 0.7237 0.5997 0.1220 0.2061 0.7263 0.6513 0.7333 0.6961 0.1346 0.6785 0.6901 0.1266 0.6435 0.6897 0.6012 0.8002 0.7496 0.7201 0.6603 0.7066 0 1 0 2 0 3 0 4 4 5 6 17 6 63 7 15 7 21 8 19 9 10 9 13 9 47 10 57 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 29 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 57 58 57 59 60 61 60 62 63 64 63 65 -0.036029044 -1925.320895650074 25.50498 -24.53233 0.97265 15.34360 -15.70899 -0.36539 -3.52771 2.53253 -0.99518 1.43873 3.65697 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:-2.6037,-1.6256,-.0099;-1.5479,-.7108,-.029;-2.1629,-2.873,.472;-3.5874,-1.1456,.8969;-3.1276,-1.7244,-1.3584;-3.7929,-2.412,-1.4269;-1.1533,1.7944,-1.3662;2.373,-2.4896,-1.8429;3.819,-2.7052,.5837;.9304,4.1255,-1.1493;1.4294,4.0344,-.3221;-.9271,-1.683,-3.2727;-.1229,-2.0479,-2.873;.0483,3.7791,-.9377;-1.6419,-1.8708,-2.6466;1.4259,-2.2976,-1.7462;1.4151,-1.3522,-1.4704;-1.232,2.3467,-.5639;-2.1474,2.2087,-.2234;3.5435,-3.0133,1.4572;2.5992,-3.2051,1.3636;4.2128,-2.1402,-1.4226;4.9792,-2.5612,-1.8129;4.3375,-1.1681,-1.5608;-3.8783,.8563,-2.5398;-4.0347,1.4184,-1.7757;-3.7115,-.0231,-2.1655;4.5321,.5055,-1.7333;3.8527,.9041,-2.2878;4.3144,.8079,-.8267;3.2075,-.7004,3.0138;3.4609,-.0449,2.3443;3.4249,-1.5539,2.5913;-3.6337,1.8424,.5976;-3.3624,2.085,1.5166;-3.7068,.8822,.6438;.032,1.9647,1.8065;-.404,1.9856,.9253;.2149,1.0165,2.0192;.7333,-2.9223,.8193;.9209,-2.7725,-.1314;-.1944,-3.1806,.8545;1.3182,.1802,-.7757;.4046,.1679,-.4701;1.3883,.8819,-1.4813;1.6146,1.9887,-2.6507;.7942,1.8267,-3.1415;1.4597,2.8434,-2.1798;-2.5741,2.181,3.0674;-1.6596,2.3358,2.7872;-2.5398,1.2564,3.3836;3.4508,1.0232,.7324;2.6331,.6343,.3615;3.1873,1.9323,.97;.5627,-.591,2.4946;1.4869,-.6246,2.8454;.5418,-1.3034,1.83;2.1494,3.3794,1.3598;1.3359,2.8531,1.6178;2.3483,3.9542,2.1003;-2.1506,-.5366,3.5983;-2.6321,-.9331,2.8665;-1.215,-.6276,3.357;-1.0768,1.0364,-3.06;-.9445,.0639,-3.1409;-2.0399,1.1463,-3.1381; 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 3429.6883903630 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 1.969e-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 0.049 sec Total time needed 0.105 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:-2.6037,-1.6256,-.0099;-1.5479,-.7108,-.029;-2.1629,-2.873,.472;-3.5874,-1.1456,.8969;-3.1276,-1.7244,-1.3584;-3.7929,-2.412,-1.4269;-1.1533,1.7944,-1.3662;2.373,-2.4896,-1.8429;3.819,-2.7052,.5837;.9304,4.1255,-1.1493;1.4294,4.0344,-.3221;-.9271,-1.683,-3.2727;-.1229,-2.0479,-2.873;.0483,3.7791,-.9377;-1.6419,-1.8708,-2.6466;1.4259,-2.2976,-1.7462;1.4151,-1.3522,-1.4704;-1.232,2.3467,-.5639;-2.1474,2.2087,-.2234;3.5435,-3.0133,1.4572;2.5992,-3.2051,1.3636;4.2128,-2.1402,-1.4226;4.9792,-2.5612,-1.8129;4.3375,-1.1681,-1.5608;-3.8783,.8563,-2.5398;-4.0347,1.4184,-1.7757;-3.7115,-.0231,-2.1655;4.5321,.5055,-1.7333;3.8527,.9041,-2.2878;4.3144,.8079,-.8267;3.2075,-.7004,3.0138;3.4609,-.0449,2.3443;3.4249,-1.5539,2.5913;-3.6337,1.8424,.5976;-3.3624,2.085,1.5166;-3.7068,.8822,.6438;.032,1.9647,1.8065;-.404,1.9856,.9253;.2149,1.0165,2.0192;.7333,-2.9223,.8193;.9209,-2.7725,-.1314;-.1944,-3.1806,.8545;1.3182,.1802,-.7757;.4046,.1679,-.4701;1.3883,.8819,-1.4813;1.6146,1.9887,-2.6507;.7942,1.8267,-3.1415;1.4597,2.8434,-2.1798;-2.5741,2.181,3.0674;-1.6596,2.3358,2.7872;-2.5398,1.2564,3.3836;3.4508,1.0232,.7324;2.6331,.6343,.3615;3.1873,1.9323,.97;.5627,-.591,2.4946;1.4869,-.6246,2.8454;.5418,-1.3034,1.83;2.1494,3.3794,1.3598;1.3359,2.8531,1.6178;2.3483,3.9542,2.1003;-2.1506,-.5366,3.5983;-2.6321,-.9331,2.8665;-1.215,-.6276,3.357;-1.0768,1.0364,-3.06;-.9445,.0639,-3.1409;-2.0399,1.1463,-3.1381; -1925.52929171 3429.68839036 -5355.21768207 -9532.62944459 4177.41176252 -3839.20346652 1913.67417481 2.00619495 121.000101621772 121.000101621772 242.000203243543 -124.324578651660 -10.899826298630 -135.224404950290 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 -679.0445 -678.9762 -678.9390 -528.2840 -528.2759 -528.2352 -527.9873 -527.8823 -527.8346 -527.7793 -527.7762 -527.7686 -527.6469 -527.6169 -527.5988 -527.5782 -527.4819 -527.4162 -527.3871 -527.3698 -527.3341 -527.3173 -527.0760 -527.0656 -189.3559 -32.9236 -31.6532 -31.5791 -28.5477 -28.3654 -28.2928 -28.0058 -27.9347 -27.8396 -27.7440 -27.7268 -27.6320 -27.5887 -27.4877 -27.4419 -27.4247 -27.4094 -27.3436 -27.2917 -27.2230 -27.1696 -26.9559 -26.8472 -26.7650 -14.8077 -14.3914 -14.2898 -14.2140 -13.9774 -13.9046 -13.8421 -13.7025 -13.6587 -13.6310 -13.5661 -13.5261 -13.4270 -13.3412 -13.2901 -13.2106 -13.1714 -13.0830 -12.9995 -12.9879 -12.8750 -12.7780 -12.5108 -12.4076 -11.3014 -11.2732 -10.9683 -10.8261 -10.5565 -10.5164 -10.4522 -10.2693 -10.1785 -10.1128 -10.0385 -9.9060 -9.8754 -9.7531 -9.6535 -9.5976 -9.5842 -9.5394 -9.4370 -9.3571 -9.3117 -9.1278 -9.0426 -8.9823 -8.8532 -8.7125 -8.4706 -8.1260 -8.0761 -8.0191 -7.8729 -7.7656 -7.6843 -7.6413 -7.6168 -7.5755 -7.5283 -7.5189 -7.4901 -7.4084 -7.3869 -7.2541 -7.2292 -7.2116 -7.1226 -7.1151 -6.8766 -6.8343 4.3212 5.2249 5.4017 5.8748 6.0735 6.2510 6.6303 6.9235 7.1319 7.3873 7.7196 7.9076 8.1568 8.3038 8.6692 8.7582 8.9425 9.3334 9.5103 9.7856 9.9891 10.1478 10.2109 10.3985 10.6485 10.7401 10.9520 10.9893 11.1692 11.2653 11.3442 11.3818 11.4557 11.5032 11.7072 11.7950 11.9284 12.0628 12.1466 12.2422 12.4129 12.5072 12.6206 13.3617 14.1541 15.6031 16.3047 16.4892 18.1821 23.8430 23.8532 24.1779 24.6198 24.9234 25.1198 25.2918 25.5102 25.5463 25.6118 25.8275 26.1675 26.3941 26.4917 26.6366 26.8270 26.9052 27.1824 27.2035 27.2676 27.4088 27.5589 27.6389 27.8574 27.9610 28.2406 28.3596 28.5081 28.6360 28.7241 28.8899 28.9749 29.0569 29.3167 29.4279 29.5051 29.5155 29.6411 29.8740 29.9682 30.0982 30.4010 30.5383 30.5947 30.7162 30.7555 30.8390 31.0443 31.2661 31.3578 31.4955 31.6625 31.7938 32.0801 32.1180 32.2442 32.2973 32.4439 32.6287 32.7141 32.8360 33.0341 33.1341 33.2591 33.5101 33.5486 33.7974 33.8754 33.9048 34.1654 34.2371 34.3782 34.4732 34.6152 34.8243 35.0221 35.0994 35.2207 35.3704 35.4458 35.5068 35.6441 35.7882 35.8968 36.1947 36.2602 36.4303 36.7004 36.9859 37.0626 37.1066 37.2953 37.6266 37.8043 38.3380 38.7382 38.7856 39.1431 39.1795 39.2134 39.4524 39.5511 39.6902 39.8955 40.1176 40.2549 40.6191 40.7971 40.9791 41.4694 41.6645 41.7830 41.9279 42.4008 42.5086 43.1391 43.5363 44.4331 44.7148 45.7485 46.2205 48.3929 48.7180 48.8199 49.1321 49.5285 49.9270 50.2524 50.2877 50.3536 50.3792 50.4346 50.4940 50.6109 50.6363 50.6564 50.6916 50.7462 50.7979 50.8468 50.8719 50.9084 50.9446 50.9590 50.9845 51.0325 51.1131 51.1363 51.1897 51.2129 51.2310 51.2400 51.2857 51.2949 51.3305 51.3740 51.3955 51.4560 51.4764 51.5284 51.5631 51.6165 51.6464 51.6828 51.7433 51.7727 51.8081 51.9218 51.9231 51.9741 52.0288 52.1058 52.2280 52.2823 52.4960 52.5630 52.8306 53.0047 53.2228 53.2432 53.4078 53.4843 53.8070 53.8627 54.2558 54.5344 54.6096 54.9216 54.9328 55.1235 55.4541 55.6180 55.7285 55.9225 56.0528 56.1495 56.3528 56.4423 56.5539 56.8436 57.1030 57.1297 57.2788 57.4405 57.7553 58.1623 58.4155 58.9556 59.6286 60.0156 60.1142 60.9304 66.5108 68.6797 69.1615 69.2824 69.5560 69.5630 69.8928 70.2656 70.3605 70.8557 71.1581 71.3490 71.3581 71.5232 71.9094 72.0421 72.1677 72.2691 72.4428 72.8500 72.8915 73.1884 73.8192 74.3496 75.0830 75.5163 75.9512 76.1129 76.2147 76.2999 76.3485 76.6207 76.7728 76.8905 76.9539 77.0976 77.3036 77.5366 77.5618 77.7137 78.0331 78.2747 78.5166 78.6073 78.9640 79.3969 87.0917 90.7579 91.5776 91.9881 273.4304 689.8736 690.5187 691.0170 691.9996 692.6338 693.7206 694.3558 694.9666 695.2419 695.8115 696.2019 696.4434 696.6680 697.3202 697.9711 698.0137 698.2422 698.7372 699.3132 699.9830 700.8125 893.1371 893.6325 902.5390 -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 0.701615 -0.404094 -0.402880 -0.420295 -0.736637 0.429455 0.445710 0.450083 0.427799 -0.891023 0.439542 -0.897225 0.445230 0.444922 0.454268 -0.912590 0.458833 -0.936414 0.459348 -0.885546 0.445047 -0.882320 0.417586 0.459201 -0.875783 0.426967 0.450224 -0.882433 0.434755 0.456359 -0.901119 0.434016 0.440887 -0.913835 0.452921 0.445224 -0.939704 0.458490 0.467532 -0.909727 0.450215 0.455815 -0.913939 0.454138 0.461883 -0.905930 0.452698 0.454789 -0.897710 0.432352 0.440630 -0.911227 0.453116 0.451937 -0.925815 0.457452 0.451355 -0.887220 0.469310 0.421751 -0.883108 0.447041 0.445778 -0.924852 0.449962 0.445186 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 4.2984 9.4041 9.4029 9.4203 8.7366 0.5705 0.5543 0.5499 0.5722 8.8910 0.5605 8.8972 0.5548 0.5551 0.5457 8.9126 0.5412 8.9364 0.5407 8.8855 0.5550 8.8823 0.5824 0.5408 8.8758 0.5730 0.5498 8.8824 0.5652 0.5436 8.9011 0.5660 0.5591 8.9138 0.5471 0.5548 8.9397 0.5415 0.5325 8.9097 0.5498 0.5442 8.9139 0.5459 0.5381 8.9059 0.5473 0.5452 8.8977 0.5676 0.5594 8.9112 0.5469 0.5481 8.9258 0.5425 0.5486 8.8872 0.5307 0.5782 8.8831 0.5530 0.5542 8.9249 0.5500 0.5548 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 0.7016 -0.4041 -0.4029 -0.4203 -0.7366 0.4295 0.4457 0.4501 0.4278 -0.8910 0.4395 -0.8972 0.4452 0.4449 0.4543 -0.9126 0.4588 -0.9364 0.4593 -0.8855 0.4450 -0.8823 0.4176 0.4592 -0.8758 0.4270 0.4502 -0.8824 0.4348 0.4564 -0.9011 0.4340 0.4409 -0.9138 0.4529 0.4452 -0.9397 0.4585 0.4675 -0.9097 0.4502 0.4558 -0.9139 0.4541 0.4619 -0.9059 0.4527 0.4548 -0.8977 0.4324 0.4406 -0.9112 0.4531 0.4519 -0.9258 0.4575 0.4514 -0.8872 0.4693 0.4218 -0.8831 0.4470 0.4458 -0.9249 0.4500 0.4452 3.6601 1.0006 1.0105 0.9879 1.8941 0.7929 0.8329 0.8155 0.8288 1.6566 0.8239 1.6503 0.8181 0.8163 0.8066 1.6668 0.8070 1.6366 0.8200 1.6442 0.8147 1.6567 0.8060 0.8175 1.6481 0.8128 0.8132 1.6646 0.8078 0.8140 1.6460 0.8275 0.8290 1.6380 0.8254 0.8107 1.6402 0.8161 0.8112 1.6560 0.8227 0.8007 1.6672 0.8076 0.8186 1.6634 0.8050 0.8227 1.6491 0.8261 0.8301 1.6707 0.8148 0.8183 1.6542 0.8215 0.8192 1.6700 0.8027 0.8040 1.6532 0.8020 0.8174 1.6408 0.8282 0.8204 3.6601 1.0006 1.0105 0.9879 1.8941 0.7929 0.8329 0.8155 0.8288 1.6566 0.8239 1.6503 0.8181 0.8163 0.8066 1.6668 0.8070 1.6366 0.8200 1.6442 0.8147 1.6567 0.8060 0.8175 1.6481 0.8128 0.8132 1.6646 0.8078 0.8140 1.6460 0.8275 0.8290 1.6380 0.8254 0.8107 1.6402 0.8161 0.8112 1.6560 0.8227 0.8007 1.6672 0.8076 0.8186 1.6634 0.8050 0.8227 1.6491 0.8261 0.8301 1.6707 0.8148 0.8183 1.6542 0.8215 0.8192 1.6700 0.8027 0.8040 1.6532 0.8020 0.8174 1.6408 0.8282 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 0.8937 0.9085 0.8306 0.8882 0.7830 0.6736 0.1412 0.7108 0.1022 0.7479 0.7204 0.7207 0.1712 0.1032 0.7193 0.7118 0.1643 0.6486 0.1561 0.1522 0.6419 0.1535 0.1680 0.7271 0.1323 0.8045 0.6380 0.1768 0.7816 0.7129 0.1111 0.7730 0.6756 0.1396 0.7233 0.6975 0.1769 0.1034 0.6539 0.7323 0.1709 0.6464 0.6371 0.1939 0.1626 0.6631 0.7296 0.1191 0.7239 0.5999 0.1218 0.2060 0.7264 0.6515 0.7333 0.6965 0.1343 0.6787 0.6900 0.1265 0.6431 0.6898 0.6012 0.8002 0.7499 0.7198 0.6605 0.7065 0 1 0 2 0 3 0 4 4 5 6 17 6 63 7 15 7 21 8 19 9 10 9 13 9 47 10 57 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 29 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 57 58 57 59 60 61 60 62 63 64 63 65 -0.036018469 -1925.320911903098 25.52044 -24.53640 0.98404 15.35761 -15.71142 -0.35381 -3.52059 2.52693 -0.99366 1.44253 3.66661 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:-2.6042,-1.6262,-.0113;-1.5484,-.712,-.0305;-2.1636,-2.8738,.4706;-3.5875,-1.1459,.8961;-3.128,-1.7249,-1.36;-3.7923,-2.4132,-1.4293;-1.1519,1.7961,-1.3663;2.3724,-2.4914,-1.8417;3.8187,-2.7069,.5845;.9294,4.1276,-1.1507;1.4292,4.0357,-.3241;-.9259,-1.6813,-3.2736;-.1229,-2.0486,-2.8737;.0481,3.7795,-.9389;-1.6418,-1.8703,-2.649;1.4258,-2.2966,-1.7457;1.4178,-1.3517,-1.4688;-1.2322,2.3481,-.5639;-2.1471,2.2069,-.2234;3.5427,-3.0159,1.4575;2.5984,-3.2069,1.3635;4.2133,-2.1419,-1.4202;4.9802,-2.5627,-1.8098;4.3373,-1.1694,-1.5583;-3.8795,.8557,-2.5394;-4.0363,1.4158,-1.7739;-3.7138,-.0245,-2.1666;4.5331,.5022,-1.7308;3.8546,.8995,-2.2872;4.3132,.8056,-.8251;3.2074,-.7017,3.0136;3.4592,-.0448,2.3449;3.4259,-1.5543,2.5899;-3.6322,1.8407,.5997;-3.3613,2.0834,1.5189;-3.7051,.8804,.6457;.0325,1.9669,1.8062;-.4017,1.9873,.9241;.2141,1.0189,2.0198;.7325,-2.9215,.8188;.9206,-2.7727,-.132;-.195,-3.1803,.8538;1.317,.1813,-.777;.4035,.169,-.471;1.3869,.8825,-1.4829;1.6143,1.9902,-2.6526;.7934,1.829,-3.1427;1.46,2.8442,-2.1802;-2.5733,2.1814,3.0687;-1.6586,2.3365,2.7892;-2.5397,1.2564,3.3832;3.4497,1.0244,.7338;2.6326,.6361,.361;3.1865,1.9337,.9712;.5635,-.5909,2.4943;1.488,-.6241,2.8449;.5423,-1.3043,1.8307;2.1491,3.3823,1.3602;1.3365,2.8548,1.6187;2.3478,3.9577,2.1003;-2.1478,-.5381,3.5992;-2.63,-.9334,2.8672;-1.2123,-.6276,3.3565;-1.0793,1.0378,-3.0586;-.9461,.066,-3.1445;-2.0423,1.1472,-3.139; 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 3429.3546263122 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 0.055 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.050 sec Total time needed 0.106 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:-2.6042,-1.6262,-.0113;-1.5484,-.712,-.0305;-2.1636,-2.8738,.4706;-3.5875,-1.1459,.8961;-3.128,-1.7249,-1.36;-3.7923,-2.4132,-1.4293;-1.1519,1.7961,-1.3663;2.3724,-2.4914,-1.8417;3.8187,-2.7069,.5845;.9294,4.1276,-1.1507;1.4292,4.0357,-.3241;-.9259,-1.6813,-3.2736;-.1229,-2.0486,-2.8737;.0481,3.7795,-.9389;-1.6418,-1.8703,-2.649;1.4258,-2.2966,-1.7457;1.4178,-1.3517,-1.4688;-1.2322,2.3481,-.5639;-2.1471,2.2069,-.2234;3.5427,-3.0159,1.4575;2.5984,-3.2069,1.3635;4.2133,-2.1419,-1.4202;4.9802,-2.5627,-1.8098;4.3373,-1.1694,-1.5583;-3.8795,.8557,-2.5394;-4.0363,1.4158,-1.7739;-3.7138,-.0245,-2.1666;4.5331,.5022,-1.7308;3.8546,.8995,-2.2872;4.3132,.8056,-.8251;3.2074,-.7017,3.0136;3.4592,-.0448,2.3449;3.4259,-1.5543,2.5899;-3.6322,1.8407,.5997;-3.3613,2.0834,1.5189;-3.7051,.8804,.6457;.0325,1.9669,1.8062;-.4017,1.9873,.9241;.2141,1.0189,2.0198;.7325,-2.9215,.8188;.9206,-2.7727,-.132;-.195,-3.1803,.8538;1.317,.1813,-.777;.4035,.169,-.471;1.3869,.8825,-1.4829;1.6143,1.9902,-2.6526;.7934,1.829,-3.1427;1.46,2.8442,-2.1802;-2.5733,2.1814,3.0687;-1.6586,2.3365,2.7892;-2.5397,1.2564,3.3832;3.4497,1.0244,.7338;2.6326,.6361,.361;3.1865,1.9337,.9712;.5635,-.5909,2.4943;1.488,-.6241,2.8449;.5423,-1.3043,1.8307;2.1491,3.3823,1.3602;1.3365,2.8548,1.6187;2.3478,3.9577,2.1003;-2.1478,-.5381,3.5992;-2.63,-.9334,2.8672;-1.2123,-.6276,3.3565;-1.0793,1.0378,-3.0586;-.9461,.066,-3.1445;-2.0423,1.1472,-3.139; -1925.52923394 3429.35462631 -5354.88386025 -9531.96500319 4177.08114294 -3839.20305197 1913.67381803 2.00619511 121.000106651252 121.000106651252 242.000213302503 -124.324574130318 -10.899767264397 -135.224341394716 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 -679.0414 -678.9723 -678.9363 -528.2830 -528.2781 -528.2341 -527.9974 -527.8881 -527.8364 -527.7828 -527.7774 -527.7669 -527.6451 -527.6138 -527.5996 -527.5748 -527.4775 -527.4105 -527.3862 -527.3676 -527.3317 -527.3142 -527.0782 -527.0685 -189.3537 -32.9209 -31.6502 -31.5758 -28.5491 -28.3652 -28.2950 -28.0092 -27.9357 -27.8388 -27.7427 -27.7272 -27.6347 -27.5889 -27.4864 -27.4404 -27.4233 -27.4086 -27.3442 -27.2918 -27.2207 -27.1686 -26.9554 -26.8475 -26.7649 -14.8057 -14.3937 -14.2901 -14.2156 -13.9774 -13.9079 -13.8434 -13.7031 -13.6592 -13.6310 -13.5635 -13.5302 -13.4228 -13.3399 -13.2888 -13.2090 -13.1700 -13.0794 -12.9976 -12.9853 -12.8778 -12.7814 -12.5081 -12.4049 -11.3027 -11.2730 -10.9684 -10.8243 -10.5560 -10.5153 -10.4517 -10.2696 -10.1757 -10.1120 -10.0394 -9.9072 -9.8756 -9.7506 -9.6515 -9.5987 -9.5840 -9.5381 -9.4361 -9.3550 -9.3106 -9.1272 -9.0396 -8.9822 -8.8500 -8.7119 -8.4689 -8.1265 -8.0755 -8.0211 -7.8785 -7.7663 -7.6877 -7.6453 -7.6203 -7.5732 -7.5270 -7.5174 -7.4898 -7.4081 -7.3851 -7.2517 -7.2287 -7.2119 -7.1176 -7.1119 -6.8777 -6.8357 4.3205 5.2253 5.4012 5.8741 6.0731 6.2526 6.6273 6.9240 7.1300 7.3860 7.7186 7.9077 8.1546 8.3034 8.6691 8.7562 8.9455 9.3334 9.5125 9.7851 9.9871 10.1452 10.2083 10.3975 10.6515 10.7398 10.9537 10.9871 11.1691 11.2646 11.3411 11.3825 11.4542 11.5006 11.7073 11.7970 11.9304 12.0610 12.1482 12.2425 12.4191 12.5066 12.6139 13.3652 14.1505 15.6044 16.3035 16.4890 18.1841 23.8440 23.8552 24.1818 24.6177 24.9197 25.1217 25.2909 25.5092 25.5487 25.6104 25.8247 26.1710 26.3936 26.4919 26.6374 26.8227 26.9086 27.1802 27.2052 27.2661 27.4065 27.5567 27.6398 27.8577 27.9620 28.2396 28.3587 28.5095 28.6358 28.7217 28.8916 28.9771 29.0566 29.3152 29.4298 29.5037 29.5145 29.6404 29.8734 29.9742 30.0996 30.3997 30.5379 30.5942 30.7136 30.7583 30.8356 31.0431 31.2700 31.3577 31.4975 31.6664 31.7946 32.0782 32.1172 32.2437 32.2945 32.4401 32.6277 32.7113 32.8331 33.0318 33.1334 33.2585 33.5068 33.5514 33.7948 33.8717 33.9036 34.1665 34.2371 34.3766 34.4763 34.6166 34.8262 35.0204 35.1005 35.2219 35.3678 35.4423 35.5125 35.6431 35.7844 35.8910 36.1995 36.2590 36.4251 36.7005 36.9855 37.0640 37.1072 37.2974 37.6232 37.8020 38.3367 38.7366 38.7871 39.1444 39.1725 39.2096 39.4510 39.5587 39.6863 39.9012 40.1172 40.2555 40.6116 40.8006 40.9789 41.4704 41.6651 41.7829 41.9253 42.4000 42.5005 43.1324 43.5458 44.4329 44.7127 45.7443 46.2227 48.3882 48.7235 48.8245 49.1317 49.5270 49.9261 50.2509 50.2857 50.3537 50.3803 50.4362 50.4937 50.6100 50.6353 50.6533 50.6915 50.7432 50.7986 50.8494 50.8704 50.9074 50.9444 50.9566 50.9851 51.0319 51.1134 51.1351 51.1891 51.2119 51.2306 51.2387 51.2855 51.2931 51.3298 51.3752 51.3954 51.4554 51.4756 51.5294 51.5610 51.6194 51.6439 51.6853 51.7422 51.7721 51.8018 51.9212 51.9230 51.9739 52.0325 52.1034 52.2208 52.2785 52.4905 52.5629 52.8266 53.0067 53.2249 53.2423 53.4052 53.4816 53.8062 53.8632 54.2546 54.5392 54.6095 54.9246 54.9335 55.1250 55.4557 55.6203 55.7312 55.9197 56.0518 56.1491 56.3550 56.4394 56.5546 56.8416 57.1017 57.1287 57.2776 57.4457 57.7637 58.1594 58.4240 58.9547 59.6299 60.0140 60.1154 60.9350 66.5142 68.6790 69.1596 69.2858 69.5593 69.5667 69.8951 70.2625 70.3631 70.8545 71.1502 71.3389 71.3604 71.5160 71.9086 72.0498 72.1724 72.2731 72.4431 72.8465 72.8984 73.1903 73.8400 74.3510 75.0737 75.5188 75.9471 76.1161 76.2171 76.3024 76.3563 76.6218 76.7667 76.8884 76.9454 77.1014 77.2984 77.5412 77.5723 77.7152 78.0433 78.2799 78.5130 78.5938 78.9592 79.3771 87.0913 90.7542 91.5851 91.9913 273.4327 689.8720 690.5179 691.0130 691.9986 692.6321 693.7253 694.3515 694.9694 695.2404 695.8140 696.1984 696.4405 696.6778 697.3174 697.9713 698.0143 698.2459 698.7317 699.3125 699.9796 700.8067 893.1401 893.6323 902.5373 -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 0.701628 -0.403886 -0.402886 -0.420402 -0.736663 0.429380 0.445909 0.449984 0.427755 -0.890933 0.439457 -0.897289 0.445309 0.444989 0.454178 -0.912516 0.459020 -0.936615 0.459483 -0.885545 0.444997 -0.882501 0.417577 0.459197 -0.875811 0.426971 0.450194 -0.882188 0.434760 0.456415 -0.901033 0.434035 0.440862 -0.913984 0.452897 0.445199 -0.939528 0.458474 0.467433 -0.909745 0.450231 0.455816 -0.913936 0.454305 0.461811 -0.905773 0.452563 0.454610 -0.897471 0.432462 0.440465 -0.911146 0.453043 0.451941 -0.926041 0.457434 0.451395 -0.887294 0.469306 0.421757 -0.883159 0.446860 0.445794 -0.924970 0.450173 0.445250 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 4.2984 9.4039 9.4029 9.4204 8.7367 0.5706 0.5541 0.5500 0.5722 8.8909 0.5605 8.8973 0.5547 0.5550 0.5458 8.9125 0.5410 8.9366 0.5405 8.8855 0.5550 8.8825 0.5824 0.5408 8.8758 0.5730 0.5498 8.8822 0.5652 0.5436 8.9010 0.5660 0.5591 8.9140 0.5471 0.5548 8.9395 0.5415 0.5326 8.9097 0.5498 0.5442 8.9139 0.5457 0.5382 8.9058 0.5474 0.5454 8.8975 0.5675 0.5595 8.9111 0.5470 0.5481 8.9260 0.5426 0.5486 8.8873 0.5307 0.5782 8.8832 0.5531 0.5542 8.9250 0.5498 0.5548 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 0.7016 -0.4039 -0.4029 -0.4204 -0.7367 0.4294 0.4459 0.4500 0.4278 -0.8909 0.4395 -0.8973 0.4453 0.4450 0.4542 -0.9125 0.4590 -0.9366 0.4595 -0.8855 0.4450 -0.8825 0.4176 0.4592 -0.8758 0.4270 0.4502 -0.8822 0.4348 0.4564 -0.9010 0.4340 0.4409 -0.9140 0.4529 0.4452 -0.9395 0.4585 0.4674 -0.9097 0.4502 0.4558 -0.9139 0.4543 0.4618 -0.9058 0.4526 0.4546 -0.8975 0.4325 0.4405 -0.9111 0.4530 0.4519 -0.9260 0.4574 0.4514 -0.8873 0.4693 0.4218 -0.8832 0.4469 0.4458 -0.9250 0.4502 0.4452 3.6600 1.0008 1.0105 0.9878 1.8940 0.7929 0.8327 0.8156 0.8289 1.6567 0.8240 1.6501 0.8180 0.8163 0.8067 1.6669 0.8068 1.6365 0.8199 1.6442 0.8148 1.6565 0.8060 0.8175 1.6481 0.8127 0.8133 1.6649 0.8077 0.8140 1.6461 0.8275 0.8291 1.6378 0.8254 0.8108 1.6404 0.8162 0.8113 1.6560 0.8227 0.8007 1.6672 0.8075 0.8187 1.6633 0.8051 0.8229 1.6494 0.8260 0.8302 1.6707 0.8149 0.8184 1.6540 0.8215 0.8192 1.6698 0.8027 0.8040 1.6530 0.8021 0.8174 1.6408 0.8280 0.8203 3.6600 1.0008 1.0105 0.9878 1.8940 0.7929 0.8327 0.8156 0.8289 1.6567 0.8240 1.6501 0.8180 0.8163 0.8067 1.6669 0.8068 1.6365 0.8199 1.6442 0.8148 1.6565 0.8060 0.8175 1.6481 0.8127 0.8133 1.6649 0.8077 0.8140 1.6461 0.8275 0.8291 1.6378 0.8254 0.8108 1.6404 0.8162 0.8113 1.6560 0.8227 0.8007 1.6672 0.8075 0.8187 1.6633 0.8051 0.8229 1.6494 0.8260 0.8302 1.6707 0.8149 0.8184 1.6540 0.8215 0.8192 1.6698 0.8027 0.8040 1.6530 0.8021 0.8174 1.6408 0.8280 0.8203 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8940 0.9085 0.8304 0.8882 0.7831 0.6734 0.1412 0.7111 0.1019 0.7478 0.7206 0.7206 0.1712 0.1030 0.7193 0.7120 0.1640 0.6485 0.1562 0.1522 0.6418 0.1537 0.1680 0.7271 0.1323 0.8045 0.6377 0.1771 0.7816 0.7130 0.1110 0.7732 0.6754 0.1397 0.7232 0.6975 0.1770 0.1033 0.6538 0.7321 0.1710 0.6463 0.6376 0.1938 0.1622 0.6630 0.7296 0.1192 0.7238 0.6001 0.1218 0.2059 0.7267 0.6516 0.7333 0.6967 0.1342 0.6788 0.6900 0.1266 0.6430 0.6897 0.6012 0.8001 0.7502 0.7196 0.6606 0.7066 0 1 0 2 0 3 0 4 4 5 6 17 6 63 7 15 7 21 8 19 9 10 9 13 9 47 10 57 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 29 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 57 58 57 59 60 61 60 62 63 64 63 65 -0.036008960 -1925.320922329891 25.52793 -24.53828 0.98966 15.35694 -15.71502 -0.35808 -3.51696 2.51342 -1.00354 1.45421 3.69631 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:-2.6047,-1.6271,-.013;-1.5488,-.713,-.0325;-2.1641,-2.8745,.4689;-3.5874,-1.1465,.895;-3.1285,-1.7258,-1.3618;-3.7917,-2.4148,-1.4311;-1.1532,1.7962,-1.3673;2.3724,-2.4912,-1.841;3.8186,-2.7098,.5845;.9288,4.1284,-1.1517;1.4282,4.0382,-.325;-.9255,-1.6801,-3.2749;-.1225,-2.0467,-2.8746;.0474,3.7811,-.9393;-1.6414,-1.8693,-2.6506;1.4258,-2.2963,-1.745;1.4174,-1.3513,-1.469;-1.2312,2.3479,-.5643;-2.1458,2.2081,-.2222;3.542,-3.0171,1.458;2.5979,-3.2085,1.3636;4.2133,-2.1438,-1.4179;4.9808,-2.5654,-1.8056;4.3393,-1.1714,-1.5543;-3.8815,.8547,-2.5388;-4.0382,1.4138,-1.7727;-3.7153,-.0258,-2.1668;4.5336,.4991,-1.7283;3.8561,.8961,-2.2862;4.3128,.8043,-.8234;3.2075,-.7018,3.013;3.4593,-.0453,2.3439;3.4249,-1.555,2.5898;-3.6302,1.8385,.6004;-3.3592,2.083,1.519;-3.7032,.8783,.6479;.0332,1.9685,1.8061;-.4019,1.9889,.9245;.2153,1.0206,2.019;.732,-2.9213,.8185;.9198,-2.7726,-.1321;-.1956,-3.1797,.8537;1.3164,.1821,-.7779;.4028,.1694,-.4722;1.3858,.8826,-1.4846;1.6137,1.9914,-2.654;.7935,1.8305,-3.145;1.4593,2.8457,-2.1823;-2.5728,2.1807,3.0693;-1.6581,2.3377,2.7904;-2.5371,1.2565,3.3857;3.4481,1.0257,.7341;2.6301,.6385,.3624;3.1862,1.9351,.9728;.5641,-.5904,2.4932;1.4881,-.6257,2.8453;.5417,-1.3046,1.8306;2.1492,3.385,1.3601;1.3369,2.8572,1.6189;2.3478,3.9611,2.0997;-2.1453,-.5386,3.5988;-2.6274,-.935,2.8672;-1.2096,-.6282,3.3565;-1.081,1.0393,-3.0593;-.9473,.0676,-3.145;-2.0443,1.1481,-3.1373; 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 3429.2083925624 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 0.055 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.050 sec Total time needed 0.107 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:-2.6047,-1.6271,-.013;-1.5488,-.713,-.0325;-2.1641,-2.8745,.4689;-3.5874,-1.1465,.895;-3.1285,-1.7258,-1.3618;-3.7917,-2.4148,-1.4311;-1.1532,1.7962,-1.3673;2.3724,-2.4912,-1.841;3.8186,-2.7098,.5845;.9288,4.1284,-1.1517;1.4282,4.0382,-.325;-.9255,-1.6801,-3.2749;-.1225,-2.0467,-2.8746;.0474,3.7811,-.9393;-1.6414,-1.8693,-2.6506;1.4258,-2.2963,-1.745;1.4174,-1.3513,-1.469;-1.2312,2.3479,-.5643;-2.1458,2.2081,-.2222;3.542,-3.0171,1.458;2.5979,-3.2085,1.3636;4.2133,-2.1438,-1.4179;4.9808,-2.5654,-1.8056;4.3393,-1.1714,-1.5543;-3.8815,.8547,-2.5388;-4.0382,1.4138,-1.7727;-3.7153,-.0258,-2.1668;4.5336,.4991,-1.7283;3.8561,.8961,-2.2862;4.3128,.8043,-.8234;3.2075,-.7018,3.013;3.4593,-.0453,2.3439;3.4249,-1.555,2.5898;-3.6302,1.8385,.6004;-3.3592,2.083,1.519;-3.7032,.8783,.6479;.0332,1.9685,1.8061;-.4019,1.9889,.9245;.2153,1.0206,2.019;.732,-2.9213,.8185;.9198,-2.7726,-.1321;-.1956,-3.1797,.8537;1.3164,.1821,-.7779;.4028,.1694,-.4722;1.3858,.8826,-1.4846;1.6137,1.9914,-2.654;.7935,1.8305,-3.145;1.4593,2.8457,-2.1823;-2.5728,2.1807,3.0693;-1.6581,2.3377,2.7904;-2.5371,1.2565,3.3857;3.4481,1.0257,.7341;2.6301,.6385,.3624;3.1862,1.9351,.9728;.5641,-.5904,2.4932;1.4881,-.6257,2.8453;.5417,-1.3046,1.8306;2.1492,3.385,1.3601;1.3369,2.8572,1.6189;2.3478,3.9611,2.0997;-2.1453,-.5386,3.5988;-2.6274,-.935,2.8672;-1.2096,-.6282,3.3565;-1.081,1.0393,-3.0593;-.9473,.0676,-3.145;-2.0443,1.1481,-3.1373; -1925.52922001 3429.20839256 -5354.73761258 -9531.68933320 4176.95172063 -3839.20396632 1913.67474630 2.00619461 121.000102132513 121.000102132513 242.000204265026 -124.324793439578 -10.899768310708 -135.224561750286 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 -679.0391 -678.9687 -678.9351 -528.2810 -528.2743 -528.2323 -527.9982 -527.8865 -527.8320 -527.7823 -527.7745 -527.7652 -527.6425 -527.6107 -527.5956 -527.5720 -527.4760 -527.4058 -527.3835 -527.3659 -527.3308 -527.3119 -527.0771 -527.0693 -189.3511 -32.9192 -31.6476 -31.5741 -28.5458 -28.3632 -28.2934 -28.0079 -27.9332 -27.8367 -27.7413 -27.7252 -27.6336 -27.5867 -27.4848 -27.4389 -27.4210 -27.4068 -27.3424 -27.2899 -27.2184 -27.1665 -26.9542 -26.8458 -26.7634 -14.8037 -14.3923 -14.2861 -14.2149 -13.9775 -13.9072 -13.8423 -13.6995 -13.6559 -13.6289 -13.5623 -13.5297 -13.4210 -13.3382 -13.2869 -13.2076 -13.1682 -13.0783 -12.9950 -12.9830 -12.8782 -12.7813 -12.5065 -12.4024 -11.3012 -11.2699 -10.9663 -10.8229 -10.5537 -10.5131 -10.4494 -10.2669 -10.1735 -10.1099 -10.0379 -9.9062 -9.8732 -9.7487 -9.6497 -9.5962 -9.5817 -9.5354 -9.4342 -9.3527 -9.3079 -9.1256 -9.0371 -8.9796 -8.8473 -8.7097 -8.4682 -8.1242 -8.0747 -8.0188 -7.8779 -7.7638 -7.6867 -7.6437 -7.6189 -7.5704 -7.5249 -7.5163 -7.4864 -7.4053 -7.3840 -7.2480 -7.2273 -7.2098 -7.1169 -7.1110 -6.8761 -6.8339 4.3238 5.2280 5.4029 5.8753 6.0747 6.2548 6.6279 6.9273 7.1310 7.3870 7.7200 7.9087 8.1544 8.3055 8.6706 8.7549 8.9491 9.3349 9.5162 9.7864 9.9878 10.1473 10.2087 10.4002 10.6530 10.7415 10.9551 10.9878 11.1724 11.2683 11.3435 11.3825 11.4555 11.5021 11.7089 11.8010 11.9317 12.0634 12.1494 12.2452 12.4180 12.5086 12.6149 13.3695 14.1518 15.6057 16.3059 16.4917 18.1864 23.8468 23.8568 24.1818 24.6199 24.9233 25.1235 25.2936 25.5105 25.5508 25.6123 25.8283 26.1709 26.3956 26.4922 26.6384 26.8203 26.9107 27.1810 27.2070 27.2670 27.4090 27.5585 27.6408 27.8599 27.9637 28.2411 28.3592 28.5093 28.6388 28.7221 28.8918 28.9765 29.0583 29.3177 29.4293 29.5022 29.5166 29.6414 29.8737 29.9785 30.1020 30.4020 30.5399 30.5979 30.7167 30.7584 30.8385 31.0441 31.2731 31.3595 31.4980 31.6671 31.7963 32.0815 32.1199 32.2455 32.2955 32.4414 32.6274 32.7129 32.8335 33.0343 33.1347 33.2590 33.5081 33.5541 33.7969 33.8733 33.9044 34.1682 34.2379 34.3796 34.4765 34.6188 34.8307 35.0202 35.1012 35.2245 35.3687 35.4437 35.5210 35.6459 35.7852 35.8919 36.2045 36.2588 36.4281 36.7019 36.9842 37.0644 37.1053 37.2994 37.6236 37.8026 38.3335 38.7378 38.7862 39.1457 39.1631 39.2112 39.4495 39.5521 39.6871 39.8993 40.1171 40.2582 40.6135 40.7914 40.9790 41.4705 41.6686 41.7780 41.9233 42.4063 42.5002 43.1286 43.5372 44.4325 44.7052 45.7471 46.2213 48.3861 48.7294 48.8289 49.1341 49.5283 49.9279 50.2528 50.2869 50.3575 50.3823 50.4384 50.4960 50.6104 50.6365 50.6550 50.6925 50.7450 50.8000 50.8507 50.8708 50.9086 50.9466 50.9570 50.9877 51.0345 51.1140 51.1373 51.1912 51.2139 51.2321 51.2391 51.2872 51.2943 51.3329 51.3769 51.3966 51.4563 51.4773 51.5310 51.5627 51.6221 51.6458 51.6879 51.7449 51.7746 51.8050 51.9222 51.9249 51.9762 52.0356 52.1038 52.2182 52.2794 52.4880 52.5653 52.8265 53.0083 53.2280 53.2464 53.4070 53.4811 53.8093 53.8638 54.2568 54.5401 54.6122 54.9294 54.9354 55.1322 55.4578 55.6240 55.7334 55.9238 56.0569 56.1507 56.3552 56.4393 56.5566 56.8422 57.1014 57.1308 57.2794 57.4468 57.7625 58.1607 58.4221 58.9553 59.6328 60.0177 60.1186 60.9297 66.5216 68.6802 69.1602 69.2891 69.5603 69.5645 69.8909 70.2665 70.3683 70.8575 71.1521 71.3410 71.3622 71.5181 71.9106 72.0519 72.1757 72.2779 72.4444 72.8464 72.9022 73.1933 73.8448 74.3541 75.0769 75.5236 75.9461 76.1176 76.2184 76.3058 76.3528 76.6219 76.7642 76.8837 76.9446 77.1050 77.2980 77.5475 77.5937 77.7338 78.0468 78.2848 78.5203 78.5878 78.9558 79.3759 87.0922 90.7543 91.5901 91.9976 273.4362 689.8719 690.5203 691.0153 691.9980 692.6324 693.7251 694.3558 694.9718 695.2402 695.8166 696.1973 696.4403 696.6838 697.3123 697.9724 698.0097 698.2440 698.7332 699.3118 699.9788 700.8010 893.1437 893.6338 902.5388 -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 0.701584 -0.403860 -0.402871 -0.420384 -0.736669 0.429384 0.445993 0.450001 0.427781 -0.890939 0.439421 -0.897229 0.445226 0.444954 0.454178 -0.912528 0.459017 -0.936702 0.459441 -0.885665 0.444957 -0.882539 0.417523 0.459353 -0.875838 0.426987 0.450260 -0.882163 0.434763 0.456559 -0.901096 0.434064 0.440884 -0.914182 0.452946 0.445327 -0.939552 0.458538 0.467460 -0.909809 0.450337 0.455769 -0.913901 0.454311 0.461884 -0.905701 0.452444 0.454691 -0.897487 0.432394 0.440600 -0.911135 0.453129 0.451960 -0.926081 0.457421 0.451415 -0.887240 0.469282 0.421662 -0.883249 0.446806 0.445757 -0.924952 0.450097 0.445210 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 4.2984 9.4039 9.4029 9.4204 8.7367 0.5706 0.5540 0.5500 0.5722 8.8909 0.5606 8.8972 0.5548 0.5550 0.5458 8.9125 0.5410 8.9367 0.5406 8.8857 0.5550 8.8825 0.5825 0.5406 8.8758 0.5730 0.5497 8.8822 0.5652 0.5434 8.9011 0.5659 0.5591 8.9142 0.5471 0.5547 8.9396 0.5415 0.5325 8.9098 0.5497 0.5442 8.9139 0.5457 0.5381 8.9057 0.5476 0.5453 8.8975 0.5676 0.5594 8.9111 0.5469 0.5480 8.9261 0.5426 0.5486 8.8872 0.5307 0.5783 8.8832 0.5532 0.5542 8.9250 0.5499 0.5548 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 0.7016 -0.4039 -0.4029 -0.4204 -0.7367 0.4294 0.4460 0.4500 0.4278 -0.8909 0.4394 -0.8972 0.4452 0.4450 0.4542 -0.9125 0.4590 -0.9367 0.4594 -0.8857 0.4450 -0.8825 0.4175 0.4594 -0.8758 0.4270 0.4503 -0.8822 0.4348 0.4566 -0.9011 0.4341 0.4409 -0.9142 0.4529 0.4453 -0.9396 0.4585 0.4675 -0.9098 0.4503 0.4558 -0.9139 0.4543 0.4619 -0.9057 0.4524 0.4547 -0.8975 0.4324 0.4406 -0.9111 0.4531 0.4520 -0.9261 0.4574 0.4514 -0.8872 0.4693 0.4217 -0.8832 0.4468 0.4458 -0.9250 0.4501 0.4452 3.6600 1.0008 1.0105 0.9878 1.8940 0.7929 0.8326 0.8155 0.8289 1.6566 0.8240 1.6502 0.8180 0.8163 0.8067 1.6669 0.8068 1.6365 0.8199 1.6441 0.8148 1.6565 0.8060 0.8173 1.6481 0.8127 0.8132 1.6650 0.8076 0.8138 1.6460 0.8275 0.8291 1.6376 0.8254 0.8108 1.6404 0.8161 0.8112 1.6560 0.8226 0.8007 1.6673 0.8075 0.8186 1.6633 0.8051 0.8228 1.6493 0.8260 0.8301 1.6707 0.8148 0.8183 1.6540 0.8214 0.8192 1.6698 0.8027 0.8041 1.6529 0.8021 0.8176 1.6407 0.8281 0.8204 3.6600 1.0008 1.0105 0.9878 1.8940 0.7929 0.8326 0.8155 0.8289 1.6566 0.8240 1.6502 0.8180 0.8163 0.8067 1.6669 0.8068 1.6365 0.8199 1.6441 0.8148 1.6565 0.8060 0.8173 1.6481 0.8127 0.8132 1.6650 0.8076 0.8138 1.6460 0.8275 0.8291 1.6376 0.8254 0.8108 1.6404 0.8161 0.8112 1.6560 0.8226 0.8007 1.6673 0.8075 0.8186 1.6633 0.8051 0.8228 1.6493 0.8260 0.8301 1.6707 0.8148 0.8183 1.6540 0.8214 0.8192 1.6698 0.8027 0.8041 1.6529 0.8021 0.8176 1.6407 0.8281 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 0.8941 0.9085 0.8304 0.8882 0.7831 0.6732 0.1414 0.7111 0.1019 0.7476 0.7208 0.7206 0.1710 0.1028 0.7195 0.7120 0.1639 0.6485 0.1562 0.1522 0.6419 0.1537 0.1680 0.7272 0.1323 0.8046 0.6374 0.1772 0.7816 0.7129 0.1112 0.7734 0.6753 0.1397 0.7232 0.6975 0.1770 0.1034 0.6539 0.7318 0.1708 0.6463 0.6379 0.1937 0.1619 0.6629 0.7297 0.1193 0.7238 0.6003 0.1217 0.2056 0.7270 0.6518 0.7335 0.6967 0.1340 0.6788 0.6900 0.1265 0.6430 0.6896 0.6014 0.8002 0.7504 0.7194 0.6608 0.7065 0 1 0 2 0 3 0 4 4 5 6 17 6 63 7 15 7 21 8 19 9 10 9 13 9 47 10 57 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 29 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 57 58 57 59 60 61 60 62 63 64 63 65 -0.036001880 -1925.320931583710 25.53240 -24.53935 0.99304 15.36617 -15.72129 -0.35511 -3.49331 2.49712 -0.99618 1.45073 3.68747 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:-2.6052,-1.6284,-.0154;-1.5492,-.7142,-.0353;-2.1648,-2.8758,.4664;-3.5876,-1.1477,.8926;-3.1292,-1.7273,-1.3639;-3.7913,-2.4175,-1.4332;-1.153,1.7971,-1.3677;2.3731,-2.49,-1.8396;3.818,-2.7128,.5846;.928,4.13,-1.153;1.4275,4.0408,-.3264;-.9254,-1.6785,-3.2765;-.1218,-2.0429,-2.8757;.0468,3.7822,-.9402;-1.6411,-1.8684,-2.6521;1.4262,-2.2963,-1.7444;1.4156,-1.3508,-1.4702;-1.2308,2.3477,-.5639;-2.1452,2.2072,-.2215;3.5412,-3.019,1.4585;2.597,-3.2097,1.3643;4.2141,-2.1474,-1.4128;4.9816,-2.5691,-1.8002;4.3401,-1.1752,-1.5495;-3.8835,.8535,-2.5372;-4.0406,1.4117,-1.7706;-3.7172,-.0276,-2.1666;4.5345,.4952,-1.7241;3.8584,.8922,-2.2837;4.3129,.8025,-.82;3.2078,-.7027,3.012;3.4599,-.0467,2.3425;3.4238,-1.5565,2.5894;-3.6283,1.8373,.602;-3.358,2.0813,1.5207;-3.7005,.8769,.6486;.0342,1.9699,1.8061;-.4017,1.9905,.9248;.2174,1.0219,2.0178;.7306,-2.9214,.8189;.9193,-2.7719,-.1315;-.1971,-3.1796,.8529;1.3158,.1834,-.7794;.402,.1703,-.4742;1.3856,.8847,-1.4852;1.6127,1.9927,-2.656;.7927,1.8326,-3.1475;1.4584,2.8472,-2.1847;-2.571,2.1801,3.0719;-1.6569,2.3377,2.7912;-2.5343,1.2556,3.3872;3.4457,1.0274,.7348;2.627,.641,.3638;3.1854,1.9374,.9724;.5641,-.59,2.4921;1.4881,-.6251,2.8443;.5427,-1.3028,1.8279;2.1495,3.3887,1.3598;1.3377,2.8605,1.6187;2.3476,3.9652,2.0992;-2.1416,-.5389,3.5987;-2.6238,-.9363,2.8677;-1.2059,-.6284,3.356;-1.0844,1.0413,-3.0589;-.9485,.0701,-3.1461;-2.0479,1.1482,-3.1367; 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 3428.9759655775 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 1.970e-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 0.050 sec Total time needed 0.107 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:-2.6052,-1.6284,-.0154;-1.5492,-.7142,-.0353;-2.1648,-2.8758,.4664;-3.5876,-1.1477,.8926;-3.1292,-1.7273,-1.3639;-3.7913,-2.4175,-1.4332;-1.153,1.7971,-1.3677;2.3731,-2.49,-1.8396;3.818,-2.7128,.5846;.928,4.13,-1.153;1.4275,4.0408,-.3264;-.9254,-1.6785,-3.2765;-.1218,-2.0429,-2.8757;.0468,3.7822,-.9402;-1.6411,-1.8684,-2.6521;1.4262,-2.2963,-1.7444;1.4156,-1.3508,-1.4702;-1.2308,2.3477,-.5639;-2.1452,2.2072,-.2215;3.5412,-3.019,1.4585;2.597,-3.2097,1.3643;4.2141,-2.1474,-1.4128;4.9816,-2.5691,-1.8002;4.3401,-1.1752,-1.5495;-3.8835,.8535,-2.5372;-4.0406,1.4117,-1.7706;-3.7172,-.0276,-2.1666;4.5345,.4952,-1.7241;3.8584,.8922,-2.2837;4.3129,.8025,-.82;3.2078,-.7027,3.012;3.4599,-.0467,2.3425;3.4238,-1.5565,2.5894;-3.6283,1.8373,.602;-3.358,2.0813,1.5207;-3.7005,.8769,.6486;.0342,1.9699,1.8061;-.4017,1.9905,.9248;.2174,1.0219,2.0178;.7306,-2.9214,.8189;.9193,-2.7719,-.1315;-.1971,-3.1796,.8529;1.3158,.1834,-.7794;.402,.1703,-.4742;1.3856,.8847,-1.4852;1.6127,1.9927,-2.656;.7927,1.8326,-3.1475;1.4584,2.8472,-2.1847;-2.571,2.1801,3.0719;-1.6569,2.3377,2.7912;-2.5343,1.2556,3.3872;3.4457,1.0274,.7348;2.627,.641,.3638;3.1854,1.9374,.9724;.5641,-.59,2.4921;1.4881,-.6251,2.8443;.5427,-1.3028,1.8279;2.1495,3.3887,1.3598;1.3377,2.8605,1.6187;2.3476,3.9652,2.0992;-2.1416,-.5389,3.5987;-2.6238,-.9363,2.8677;-1.2059,-.6284,3.356;-1.0844,1.0413,-3.0589;-.9485,.0701,-3.1461;-2.0479,1.1482,-3.1367; -1925.52921221 3428.97596558 -5354.50517779 -9531.22313288 4176.71795509 -3839.20467723 1913.67546502 2.00619423 121.000095319833 121.000095319833 242.000190639666 -124.324901209876 -10.899749601274 -135.224650811149 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 -679.0368 -678.9676 -678.9350 -528.2816 -528.2760 -528.2358 -528.0015 -527.8895 -527.8344 -527.7809 -527.7759 -527.7643 -527.6416 -527.6071 -527.5970 -527.5705 -527.4773 -527.4058 -527.3812 -527.3650 -527.3327 -527.3094 -527.0766 -527.0660 -189.3493 -32.9179 -31.6466 -31.5729 -28.5472 -28.3644 -28.2968 -28.0101 -27.9341 -27.8369 -27.7413 -27.7257 -27.6352 -27.5871 -27.4848 -27.4382 -27.4198 -27.4067 -27.3429 -27.2899 -27.2177 -27.1655 -26.9533 -26.8445 -26.7615 -14.8027 -14.3934 -14.2883 -14.2187 -13.9769 -13.9088 -13.8434 -13.7003 -13.6551 -13.6293 -13.5623 -13.5332 -13.4215 -13.3376 -13.2858 -13.2063 -13.1681 -13.0781 -12.9946 -12.9835 -12.8784 -12.7777 -12.5056 -12.4015 -11.3018 -11.2692 -10.9674 -10.8224 -10.5535 -10.5130 -10.4492 -10.2665 -10.1718 -10.1096 -10.0399 -9.9077 -9.8727 -9.7468 -9.6492 -9.5960 -9.5824 -9.5356 -9.4336 -9.3526 -9.3079 -9.1255 -9.0356 -8.9781 -8.8463 -8.7092 -8.4676 -8.1263 -8.0779 -8.0206 -7.8809 -7.7657 -7.6875 -7.6453 -7.6183 -7.5681 -7.5238 -7.5153 -7.4860 -7.4065 -7.3850 -7.2476 -7.2275 -7.2077 -7.1163 -7.1088 -6.8756 -6.8317 4.3229 5.2282 5.4020 5.8749 6.0730 6.2548 6.6253 6.9283 7.1292 7.3834 7.7187 7.9086 8.1541 8.3075 8.6711 8.7511 8.9504 9.3370 9.5174 9.7866 9.9890 10.1471 10.2058 10.4000 10.6544 10.7421 10.9543 10.9867 11.1723 11.2690 11.3430 11.3837 11.4545 11.5023 11.7096 11.8013 11.9310 12.0632 12.1507 12.2437 12.4194 12.5078 12.6132 13.3699 14.1558 15.6084 16.3093 16.4942 18.1892 23.8488 23.8561 24.1793 24.6195 24.9251 25.1247 25.2960 25.5104 25.5511 25.6134 25.8314 26.1716 26.3978 26.4940 26.6366 26.8182 26.9132 27.1814 27.2071 27.2685 27.4083 27.5596 27.6396 27.8609 27.9633 28.2418 28.3604 28.5080 28.6395 28.7199 28.8908 28.9775 29.0580 29.3193 29.4284 29.5010 29.5162 29.6427 29.8724 29.9800 30.1070 30.4011 30.5392 30.6002 30.7181 30.7529 30.8380 31.0447 31.2746 31.3622 31.4981 31.6662 31.7941 32.0819 32.1193 32.2438 32.2961 32.4401 32.6245 32.7096 32.8328 33.0345 33.1379 33.2584 33.5078 33.5556 33.7948 33.8734 33.9025 34.1690 34.2353 34.3803 34.4761 34.6194 34.8318 35.0206 35.0973 35.2242 35.3725 35.4439 35.5260 35.6444 35.7811 35.8908 36.2087 36.2576 36.4289 36.7001 36.9776 37.0670 37.1006 37.3004 37.6172 37.7992 38.3228 38.7379 38.7827 39.1454 39.1507 39.2152 39.4516 39.5535 39.6877 39.9000 40.1159 40.2566 40.6137 40.7888 40.9778 41.4689 41.6710 41.7795 41.9250 42.4096 42.5063 43.1252 43.5402 44.4405 44.6943 45.7459 46.2201 48.3928 48.7306 48.8242 49.1330 49.5272 49.9248 50.2510 50.2860 50.3540 50.3801 50.4391 50.4942 50.6098 50.6331 50.6529 50.6904 50.7439 50.7994 50.8515 50.8676 50.9087 50.9466 50.9559 50.9882 51.0343 51.1132 51.1380 51.1918 51.2145 51.2331 51.2375 51.2881 51.2942 51.3327 51.3767 51.3973 51.4561 51.4770 51.5324 51.5610 51.6235 51.6446 51.6877 51.7448 51.7741 51.8028 51.9219 51.9247 51.9773 52.0379 52.0996 52.2113 52.2779 52.4833 52.5689 52.8236 53.0072 53.2284 53.2461 53.4096 53.4780 53.8088 53.8632 54.2575 54.5402 54.6146 54.9302 54.9328 55.1356 55.4582 55.6254 55.7372 55.9243 56.0619 56.1491 56.3528 56.4390 56.5568 56.8421 57.1067 57.1335 57.2840 57.4448 57.7605 58.1620 58.4226 58.9571 59.6367 60.0233 60.1265 60.9284 66.5257 68.6845 69.1587 69.2952 69.5643 69.5693 69.8848 70.2702 70.3700 70.8607 71.1493 71.3347 71.3635 71.5155 71.9069 72.0549 72.1694 72.2779 72.4431 72.8420 72.9012 73.1895 73.8641 74.3569 75.0842 75.5268 75.9432 76.1218 76.2219 76.3076 76.3551 76.6223 76.7606 76.8838 76.9501 77.1034 77.2936 77.5413 77.5976 77.7339 78.0368 78.2795 78.5226 78.5742 78.9425 79.3641 87.0945 90.7577 91.5868 92.0016 273.4383 689.8672 690.5183 691.0152 691.9951 692.6323 693.7307 694.3567 694.9725 695.2405 695.8237 696.1939 696.4392 696.6806 697.3161 697.9698 698.0043 698.2438 698.7290 699.3145 699.9694 700.8019 893.1456 893.6359 902.5416 -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 0.701541 -0.404019 -0.402854 -0.420299 -0.736647 0.429402 0.446126 0.449979 0.427943 -0.890922 0.439383 -0.897161 0.445083 0.444944 0.454250 -0.912490 0.458903 -0.936922 0.459467 -0.885873 0.444892 -0.882413 0.417603 0.459445 -0.875899 0.427012 0.450397 -0.882093 0.434664 0.456669 -0.901146 0.434098 0.440881 -0.914186 0.452870 0.445407 -0.939534 0.458515 0.467316 -0.909803 0.450312 0.455819 -0.913891 0.454308 0.461885 -0.905510 0.452301 0.454682 -0.897531 0.432321 0.440617 -0.911099 0.453137 0.451994 -0.925968 0.457419 0.451401 -0.887203 0.469228 0.421673 -0.883266 0.446649 0.445921 -0.924982 0.449984 0.445273 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 4.2985 9.4040 9.4029 9.4203 8.7366 0.5706 0.5539 0.5500 0.5721 8.8909 0.5606 8.8972 0.5549 0.5551 0.5457 8.9125 0.5411 8.9369 0.5405 8.8859 0.5551 8.8824 0.5824 0.5406 8.8759 0.5730 0.5496 8.8821 0.5653 0.5433 8.9011 0.5659 0.5591 8.9142 0.5471 0.5546 8.9395 0.5415 0.5327 8.9098 0.5497 0.5442 8.9139 0.5457 0.5381 8.9055 0.5477 0.5453 8.8975 0.5677 0.5594 8.9111 0.5469 0.5480 8.9260 0.5426 0.5486 8.8872 0.5308 0.5783 8.8833 0.5534 0.5541 8.9250 0.5500 0.5547 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 0.7015 -0.4040 -0.4029 -0.4203 -0.7366 0.4294 0.4461 0.4500 0.4279 -0.8909 0.4394 -0.8972 0.4451 0.4449 0.4543 -0.9125 0.4589 -0.9369 0.4595 -0.8859 0.4449 -0.8824 0.4176 0.4594 -0.8759 0.4270 0.4504 -0.8821 0.4347 0.4567 -0.9011 0.4341 0.4409 -0.9142 0.4529 0.4454 -0.9395 0.4585 0.4673 -0.9098 0.4503 0.4558 -0.9139 0.4543 0.4619 -0.9055 0.4523 0.4547 -0.8975 0.4323 0.4406 -0.9111 0.4531 0.4520 -0.9260 0.4574 0.4514 -0.8872 0.4692 0.4217 -0.8833 0.4466 0.4459 -0.9250 0.4500 0.4453 3.6601 1.0006 1.0105 0.9879 1.8940 0.7929 0.8325 0.8156 0.8289 1.6565 0.8240 1.6502 0.8182 0.8163 0.8066 1.6667 0.8069 1.6363 0.8198 1.6439 0.8148 1.6569 0.8060 0.8172 1.6481 0.8127 0.8131 1.6650 0.8075 0.8137 1.6460 0.8274 0.8291 1.6376 0.8255 0.8108 1.6403 0.8162 0.8114 1.6560 0.8226 0.8007 1.6674 0.8075 0.8187 1.6633 0.8052 0.8227 1.6492 0.8261 0.8301 1.6708 0.8148 0.8183 1.6543 0.8215 0.8192 1.6697 0.8028 0.8041 1.6528 0.8021 0.8175 1.6406 0.8281 0.8204 3.6601 1.0006 1.0105 0.9879 1.8940 0.7929 0.8325 0.8156 0.8289 1.6565 0.8240 1.6502 0.8182 0.8163 0.8066 1.6667 0.8069 1.6363 0.8198 1.6439 0.8148 1.6569 0.8060 0.8172 1.6481 0.8127 0.8131 1.6650 0.8075 0.8137 1.6460 0.8274 0.8291 1.6376 0.8255 0.8108 1.6403 0.8162 0.8114 1.6560 0.8226 0.8007 1.6674 0.8075 0.8187 1.6633 0.8052 0.8227 1.6492 0.8261 0.8301 1.6708 0.8148 0.8183 1.6543 0.8215 0.8192 1.6697 0.8028 0.8041 1.6528 0.8021 0.8175 1.6406 0.8281 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 0.8939 0.9085 0.8308 0.8882 0.7831 0.6729 0.1416 0.7111 0.1019 0.7471 0.7209 0.7207 0.1708 0.1027 0.7196 0.7120 0.1638 0.6486 0.1562 0.1521 0.6418 0.1538 0.1681 0.7273 0.1324 0.8045 0.6374 0.1771 0.7816 0.7127 0.1113 0.7737 0.6751 0.1398 0.7233 0.6974 0.1770 0.1032 0.6540 0.7317 0.1708 0.6463 0.6381 0.1935 0.1619 0.6630 0.7296 0.1194 0.7238 0.6005 0.1216 0.2055 0.7275 0.6520 0.7335 0.6967 0.1341 0.6788 0.6901 0.1264 0.6430 0.6895 0.6016 0.8002 0.7509 0.7189 0.6610 0.7063 0 1 0 2 0 3 0 4 4 5 6 17 6 63 7 15 7 21 8 19 9 10 9 13 9 47 10 57 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 29 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 57 58 57 59 60 61 60 62 63 64 63 65 -0.035996670 -1925.320944497439 25.54080 -24.54051 1.00029 15.38224 -15.73354 -0.35130 -3.47674 2.47323 -1.00351 1.45981 3.71053 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:-2.6055,-1.6307,-.0195;-1.549,-.7167,-.0402;-2.1655,-2.8784,.4623;-3.5874,-1.1495,.8885;-3.1302,-1.73,-1.3676;-3.7905,-2.422,-1.4367;-1.1539,1.7986,-1.3691;2.3733,-2.4908,-1.8366;3.8169,-2.7178,.5857;.926,4.1331,-1.1553;1.4265,4.0452,-.3291;-.9248,-1.6748,-3.2791;-.1214,-2.0396,-2.8781;.0456,3.7838,-.9415;-1.6411,-1.8666,-2.656;1.4267,-2.2943,-1.7445;1.4171,-1.3491,-1.4697;-1.2305,2.3472,-.5637;-2.1447,2.2061,-.2203;3.5393,-3.0223,1.46;2.595,-3.2125,1.3655;4.2144,-2.1537,-1.4051;4.9824,-2.5763,-1.7904;4.3423,-1.1817,-1.5406;-3.888,.8509,-2.5346;-4.044,1.4084,-1.7672;-3.7203,-.0306,-2.1658;4.5368,.4893,-1.7165;3.8626,.8855,-2.2789;4.3123,.7982,-.8135;3.2083,-.7045,3.0103;3.4603,-.048,2.3414;3.4244,-1.5584,2.5875;-3.6252,1.8351,.6045;-3.356,2.0788,1.5234;-3.6957,.8746,.65;.0359,1.9728,1.8051;-.3998,1.993,.9237;.219,1.0248,2.0167;.7285,-2.9201,.8188;.9186,-2.7713,-.1315;-.1992,-3.1786,.8514;1.3135,.1873,-.7814;.3991,.1735,-.4782;1.3836,.8872,-1.4883;1.6114,1.9956,-2.6592;.7914,1.8365,-3.1509;1.4574,2.8498,-2.1876;-2.5674,2.1783,3.0757;-1.6541,2.3369,2.7938;-2.5292,1.2532,3.3897;3.4419,1.0303,.7361;2.6231,.6452,.3641;3.1835,1.9411,.9726;.5649,-.588,2.4891;1.4882,-.6254,2.8422;.5419,-1.3016,1.8258;2.15,3.3952,1.3588;1.339,2.8666,1.6178;2.3474,3.972,2.0981;-2.135,-.54,3.5983;-2.6177,-.9382,2.8683;-1.1994,-.628,3.3538;-1.0899,1.0452,-3.0597;-.9515,.0743,-3.1449;-2.0542,1.1494,-3.1334; 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 3428.6729889754 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 1.969e-02 Time for diagonalization 0.055 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.050 sec Total time needed 0.107 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:-2.6055,-1.6307,-.0195;-1.549,-.7167,-.0402;-2.1655,-2.8784,.4623;-3.5874,-1.1495,.8885;-3.1302,-1.73,-1.3676;-3.7905,-2.422,-1.4367;-1.1539,1.7986,-1.3691;2.3733,-2.4908,-1.8366;3.8169,-2.7178,.5857;.926,4.1331,-1.1553;1.4265,4.0452,-.3291;-.9248,-1.6748,-3.2791;-.1214,-2.0396,-2.8781;.0456,3.7838,-.9415;-1.6411,-1.8666,-2.656;1.4267,-2.2943,-1.7445;1.4171,-1.3491,-1.4697;-1.2305,2.3472,-.5637;-2.1447,2.2061,-.2203;3.5393,-3.0223,1.46;2.595,-3.2125,1.3655;4.2144,-2.1537,-1.4051;4.9824,-2.5763,-1.7904;4.3423,-1.1817,-1.5406;-3.888,.8509,-2.5346;-4.044,1.4084,-1.7672;-3.7203,-.0306,-2.1658;4.5368,.4893,-1.7165;3.8626,.8855,-2.2789;4.3123,.7982,-.8135;3.2083,-.7045,3.0103;3.4603,-.048,2.3414;3.4244,-1.5584,2.5875;-3.6252,1.8351,.6045;-3.356,2.0788,1.5234;-3.6957,.8746,.65;.0359,1.9728,1.8051;-.3998,1.993,.9237;.219,1.0248,2.0167;.7285,-2.9201,.8188;.9186,-2.7713,-.1315;-.1992,-3.1786,.8514;1.3135,.1873,-.7814;.3991,.1735,-.4782;1.3836,.8872,-1.4883;1.6114,1.9956,-2.6592;.7914,1.8365,-3.1509;1.4574,2.8498,-2.1876;-2.5674,2.1783,3.0757;-1.6541,2.3369,2.7938;-2.5292,1.2532,3.3897;3.4419,1.0303,.7361;2.6231,.6452,.3641;3.1835,1.9411,.9726;.5649,-.588,2.4891;1.4882,-.6254,2.8422;.5419,-1.3016,1.8258;2.15,3.3952,1.3588;1.339,2.8666,1.6178;2.3474,3.972,2.0981;-2.135,-.54,3.5983;-2.6177,-.9382,2.8683;-1.1994,-.628,3.3538;-1.0899,1.0452,-3.0597;-.9515,.0743,-3.1449;-2.0542,1.1494,-3.1334; -1925.52922204 3428.67298898 -5354.20221102 -9530.61890331 4176.41669229 -3839.20516720 1913.67594516 2.00619398 121.000090261415 121.000090261415 242.000180522830 -124.325008835473 -10.899736556527 -135.224745391999 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 -679.0355 -678.9667 -678.9366 -528.2820 -528.2733 -528.2448 -528.0045 -527.8924 -527.8346 -527.7774 -527.7760 -527.7641 -527.6432 -527.6021 -527.5972 -527.5704 -527.4784 -527.4067 -527.3809 -527.3624 -527.3324 -527.3092 -527.0736 -527.0601 -189.3485 -32.9172 -31.6457 -31.5733 -28.5469 -28.3655 -28.3010 -28.0130 -27.9337 -27.8369 -27.7408 -27.7263 -27.6370 -27.5868 -27.4844 -27.4369 -27.4191 -27.4064 -27.3433 -27.2903 -27.2173 -27.1636 -26.9509 -26.8424 -26.7585 -14.8019 -14.3946 -14.2874 -14.2243 -13.9752 -13.9105 -13.8444 -13.6987 -13.6534 -13.6296 -13.5634 -13.5354 -13.4230 -13.3363 -13.2865 -13.2065 -13.1683 -13.0775 -12.9942 -12.9834 -12.8787 -12.7725 -12.5059 -12.4012 -11.3029 -11.2679 -10.9678 -10.8221 -10.5524 -10.5124 -10.4500 -10.2657 -10.1696 -10.1094 -10.0428 -9.9091 -9.8719 -9.7451 -9.6493 -9.5955 -9.5830 -9.5337 -9.4322 -9.3525 -9.3078 -9.1248 -9.0347 -8.9769 -8.8460 -8.7086 -8.4675 -8.1278 -8.0842 -8.0215 -7.8833 -7.7655 -7.6890 -7.6471 -7.6160 -7.5645 -7.5243 -7.5145 -7.4830 -7.4065 -7.3854 -7.2469 -7.2259 -7.2078 -7.1166 -7.1079 -6.8732 -6.8279 4.3233 5.2261 5.4009 5.8737 6.0716 6.2541 6.6216 6.9297 7.1280 7.3797 7.7179 7.9098 8.1532 8.3092 8.6719 8.7465 8.9526 9.3395 9.5187 9.7874 9.9907 10.1469 10.2038 10.3995 10.6581 10.7435 10.9552 10.9882 11.1721 11.2690 11.3450 11.3854 11.4564 11.5024 11.7113 11.7991 11.9309 12.0637 12.1515 12.2443 12.4224 12.5062 12.6156 13.3693 14.1580 15.6108 16.3101 16.4973 18.1908 23.8518 23.8543 24.1803 24.6162 24.9235 25.1262 25.2978 25.5092 25.5525 25.6143 25.8380 26.1710 26.3994 26.4940 26.6346 26.8159 26.9163 27.1827 27.2079 27.2740 27.4099 27.5592 27.6380 27.8611 27.9652 28.2417 28.3578 28.5061 28.6407 28.7179 28.8902 28.9779 29.0607 29.3195 29.4284 29.4971 29.5169 29.6433 29.8715 29.9823 30.1155 30.4026 30.5369 30.6015 30.7152 30.7518 30.8396 31.0454 31.2785 31.3646 31.4962 31.6660 31.7934 32.0814 32.1215 32.2484 32.2966 32.4404 32.6224 32.7063 32.8296 33.0342 33.1420 33.2587 33.5086 33.5617 33.7931 33.8747 33.9013 34.1693 34.2318 34.3808 34.4765 34.6226 34.8339 35.0177 35.0927 35.2260 35.3724 35.4432 35.5370 35.6419 35.7777 35.8910 36.2107 36.2521 36.4306 36.6964 36.9686 37.0676 37.0939 37.3030 37.6111 37.8004 38.3122 38.7387 38.7921 39.1366 39.1437 39.2170 39.4506 39.5596 39.6874 39.9024 40.1126 40.2531 40.6146 40.7872 40.9851 41.4680 41.6780 41.7826 41.9241 42.4165 42.5044 43.1179 43.5438 44.4458 44.6773 45.7453 46.2133 48.4001 48.7305 48.8160 49.1307 49.5238 49.9237 50.2489 50.2847 50.3561 50.3776 50.4386 50.4946 50.6084 50.6279 50.6505 50.6909 50.7427 50.8001 50.8538 50.8631 50.9097 50.9470 50.9546 50.9891 51.0334 51.1102 51.1386 51.1925 51.2150 51.2339 51.2365 51.2893 51.2955 51.3325 51.3773 51.3974 51.4561 51.4749 51.5320 51.5594 51.6235 51.6433 51.6860 51.7467 51.7750 51.8049 51.9214 51.9259 51.9782 52.0414 52.0924 52.1999 52.2746 52.4759 52.5744 52.8180 53.0068 53.2312 53.2473 53.4106 53.4755 53.8066 53.8608 54.2573 54.5408 54.6182 54.9307 54.9366 55.1400 55.4599 55.6302 55.7384 55.9233 56.0641 56.1492 56.3499 56.4353 56.5572 56.8436 57.1124 57.1404 57.2935 57.4519 57.7624 58.1668 58.4230 58.9570 59.6429 60.0201 60.1361 60.9346 66.5297 68.6892 69.1534 69.3044 69.5722 69.5801 69.8832 70.2754 70.3735 70.8651 71.1457 71.3292 71.3699 71.5132 71.9045 72.0610 72.1723 72.2749 72.4438 72.8412 72.9091 73.1845 73.8866 74.3584 75.1006 75.5277 75.9556 76.1257 76.2211 76.3079 76.3602 76.6203 76.7553 76.8842 76.9590 77.1010 77.2859 77.5423 77.5874 77.7347 78.0305 78.2706 78.5216 78.5760 78.9212 79.3634 87.0948 90.7607 91.5792 92.0050 273.4387 689.8603 690.5190 691.0167 691.9923 692.6312 693.7407 694.3618 694.9748 695.2391 695.8362 696.1902 696.4394 696.6729 697.3195 697.9696 698.0040 698.2431 698.7262 699.3202 699.9661 700.8035 893.1468 893.6357 902.5425 -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 0.701544 -0.404282 -0.402886 -0.420095 -0.736613 0.429428 0.446052 0.449947 0.428057 -0.890842 0.439324 -0.897018 0.445036 0.444913 0.454210 -0.912424 0.458830 -0.937144 0.459488 -0.886078 0.444783 -0.882313 0.417763 0.459520 -0.875897 0.427032 0.450611 -0.882037 0.434505 0.456818 -0.901256 0.434136 0.440897 -0.914187 0.452814 0.445517 -0.939609 0.458531 0.467311 -0.909780 0.450209 0.455896 -0.913955 0.454398 0.461863 -0.905219 0.452153 0.454612 -0.897642 0.432212 0.440576 -0.911181 0.453263 0.452091 -0.926047 0.457506 0.451576 -0.887106 0.469187 0.421671 -0.883229 0.446386 0.446043 -0.924974 0.449855 0.445248 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 4.2985 9.4043 9.4029 9.4201 8.7366 0.5706 0.5539 0.5501 0.5719 8.8908 0.5607 8.8970 0.5550 0.5551 0.5458 8.9124 0.5412 8.9371 0.5405 8.8861 0.5552 8.8823 0.5822 0.5405 8.8759 0.5730 0.5494 8.8820 0.5655 0.5432 8.9013 0.5659 0.5591 8.9142 0.5472 0.5545 8.9396 0.5415 0.5327 8.9098 0.5498 0.5441 8.9140 0.5456 0.5381 8.9052 0.5478 0.5454 8.8976 0.5678 0.5594 8.9112 0.5467 0.5479 8.9260 0.5425 0.5484 8.8871 0.5308 0.5783 8.8832 0.5536 0.5540 8.9250 0.5501 0.5548 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 0.7015 -0.4043 -0.4029 -0.4201 -0.7366 0.4294 0.4461 0.4499 0.4281 -0.8908 0.4393 -0.8970 0.4450 0.4449 0.4542 -0.9124 0.4588 -0.9371 0.4595 -0.8861 0.4448 -0.8823 0.4178 0.4595 -0.8759 0.4270 0.4506 -0.8820 0.4345 0.4568 -0.9013 0.4341 0.4409 -0.9142 0.4528 0.4455 -0.9396 0.4585 0.4673 -0.9098 0.4502 0.4559 -0.9140 0.4544 0.4619 -0.9052 0.4522 0.4546 -0.8976 0.4322 0.4406 -0.9112 0.4533 0.4521 -0.9260 0.4575 0.4516 -0.8871 0.4692 0.4217 -0.8832 0.4464 0.4460 -0.9250 0.4499 0.4452 3.6601 1.0003 1.0105 0.9880 1.8941 0.7929 0.8327 0.8156 0.8290 1.6565 0.8240 1.6502 0.8181 0.8163 0.8066 1.6667 0.8070 1.6359 0.8198 1.6438 0.8149 1.6574 0.8059 0.8171 1.6483 0.8126 0.8129 1.6649 0.8074 0.8137 1.6458 0.8273 0.8291 1.6376 0.8256 0.8108 1.6403 0.8161 0.8113 1.6561 0.8227 0.8007 1.6673 0.8074 0.8187 1.6633 0.8051 0.8228 1.6490 0.8262 0.8301 1.6708 0.8147 0.8182 1.6545 0.8214 0.8191 1.6698 0.8029 0.8041 1.6529 0.8021 0.8175 1.6405 0.8282 0.8205 3.6601 1.0003 1.0105 0.9880 1.8941 0.7929 0.8327 0.8156 0.8290 1.6565 0.8240 1.6502 0.8181 0.8163 0.8066 1.6667 0.8070 1.6359 0.8198 1.6438 0.8149 1.6574 0.8059 0.8171 1.6483 0.8126 0.8129 1.6649 0.8074 0.8137 1.6458 0.8273 0.8291 1.6376 0.8256 0.8108 1.6403 0.8161 0.8113 1.6561 0.8227 0.8007 1.6673 0.8074 0.8187 1.6633 0.8051 0.8228 1.6490 0.8262 0.8301 1.6708 0.8147 0.8182 1.6545 0.8214 0.8191 1.6698 0.8029 0.8041 1.6529 0.8021 0.8175 1.6405 0.8282 0.8205 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.8935 0.9082 0.8315 0.8882 0.7831 0.6725 0.1421 0.7112 0.1018 0.7465 0.7212 0.7207 0.1705 0.1025 0.7199 0.7121 0.1635 0.6489 0.1561 0.1520 0.6416 0.1538 0.1682 0.7275 0.1326 0.8044 0.6374 0.1770 0.7816 0.7123 0.1117 0.7742 0.6747 0.1402 0.7234 0.6972 0.1769 0.1030 0.6543 0.7314 0.1706 0.6462 0.6384 0.1932 0.1615 0.6631 0.7294 0.1196 0.7236 0.6007 0.1216 0.2054 0.7281 0.6523 0.7336 0.6966 0.1342 0.6787 0.6901 0.1264 0.6430 0.6892 0.6021 0.8002 0.7515 0.7182 0.6613 0.7060 0 1 0 2 0 3 0 4 4 5 6 17 6 63 7 15 7 21 8 19 9 10 9 13 9 47 10 57 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 29 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 57 58 57 59 60 61 60 62 63 64 63 65 -0.035989578 -1925.320966396331 25.55031 -24.53910 1.01121 15.39680 -15.75644 -0.35965 -3.43453 2.43229 -1.00225 1.46846 3.73253 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:-2.6056,-1.6327,-.0221;-1.5487,-.7192,-.0434;-2.1656,-2.8805,.4596;-3.5864,-1.1508,.8865;-3.1307,-1.732,-1.3702;-3.7902,-2.4249,-1.4395;-1.1554,1.7999,-1.3697;2.3738,-2.4905,-1.8355;3.8157,-2.7211,.5873;.9243,4.1353,-1.157;1.4254,4.0483,-.331;-.924,-1.6725,-3.2807;-.1214,-2.0386,-2.8794;.0444,3.7853,-.9424;-1.6412,-1.8654,-2.6589;1.4274,-2.2928,-1.7445;1.4184,-1.3475,-1.4701;-1.2306,2.3479,-.5636;-2.1441,2.2065,-.2187;3.5379,-3.0255,1.4616;2.5933,-3.2141,1.3675;4.2151,-2.1586,-1.3977;4.9827,-2.5816,-1.7834;4.3425,-1.1866,-1.5346;-3.8906,.8494,-2.5327;-4.0468,1.406,-1.7646;-3.7233,-.0327,-2.165;4.5393,.4845,-1.7101;3.8675,.88,-2.2756;4.3119,.7958,-.8086;3.209,-.7063,3.0097;3.4588,-.0486,2.3412;3.4246,-1.5595,2.5855;-3.6235,1.833,.6064;-3.3536,2.0778,1.5249;-3.6927,.8725,.6524;.0372,1.9747,1.8043;-.3981,1.9945,.9226;.2211,1.0268,2.0156;.7275,-2.9198,.818;.9158,-2.7674,-.132;-.2005,-3.1771,.8513;1.3124,.1899,-.7835;.3978,.1762,-.4808;1.3824,.8893,-1.491;1.61,1.998,-2.6615;.7898,1.8397,-3.1529;1.4565,2.8518,-2.1891;-2.5649,2.176,3.0778;-1.6519,2.3362,2.7955;-2.5253,1.2507,3.3911;3.4395,1.0319,.7364;2.6201,.6485,.3636;3.1829,1.9429,.9739;.5656,-.5872,2.4871;1.489,-.6245,2.84;.5423,-1.3014,1.8242;2.1504,3.3991,1.3575;1.3388,2.8716,1.6166;2.3477,3.9765,2.0964;-2.1304,-.5418,3.5975;-2.6136,-.9393,2.8674;-1.195,-.6279,3.3514;-1.094,1.0474,-3.0585;-.9547,.077,-3.1463;-2.0584,1.1505,-3.1318; 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 3428.5011201439 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 1.970e-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 0.303 sec Total time needed 0.360 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:-2.6056,-1.6327,-.0221;-1.5487,-.7192,-.0434;-2.1656,-2.8805,.4596;-3.5864,-1.1508,.8865;-3.1307,-1.732,-1.3702;-3.7902,-2.4249,-1.4395;-1.1554,1.7999,-1.3697;2.3738,-2.4905,-1.8355;3.8157,-2.7211,.5873;.9243,4.1353,-1.157;1.4254,4.0483,-.331;-.924,-1.6725,-3.2807;-.1214,-2.0386,-2.8794;.0444,3.7853,-.9424;-1.6412,-1.8654,-2.6589;1.4274,-2.2928,-1.7445;1.4184,-1.3475,-1.4701;-1.2306,2.3479,-.5636;-2.1441,2.2065,-.2187;3.5379,-3.0255,1.4616;2.5933,-3.2141,1.3675;4.2151,-2.1586,-1.3977;4.9827,-2.5816,-1.7834;4.3425,-1.1866,-1.5346;-3.8906,.8494,-2.5327;-4.0468,1.406,-1.7646;-3.7233,-.0327,-2.165;4.5393,.4845,-1.7101;3.8675,.88,-2.2756;4.3119,.7958,-.8086;3.209,-.7063,3.0097;3.4588,-.0486,2.3412;3.4246,-1.5595,2.5855;-3.6235,1.833,.6064;-3.3536,2.0778,1.5249;-3.6927,.8725,.6524;.0372,1.9747,1.8043;-.3981,1.9945,.9226;.2211,1.0268,2.0156;.7275,-2.9198,.818;.9158,-2.7674,-.132;-.2005,-3.1771,.8513;1.3124,.1899,-.7835;.3978,.1762,-.4808;1.3824,.8893,-1.491;1.61,1.998,-2.6615;.7898,1.8397,-3.1529;1.4565,2.8518,-2.1891;-2.5649,2.176,3.0778;-1.6519,2.3362,2.7955;-2.5253,1.2507,3.3911;3.4395,1.0319,.7364;2.6201,.6485,.3636;3.1829,1.9429,.9739;.5656,-.5872,2.4871;1.489,-.6245,2.84;.5423,-1.3014,1.8242;2.1504,3.3991,1.3575;1.3388,2.8716,1.6166;2.3477,3.9765,2.0964;-2.1304,-.5418,3.5975;-2.6136,-.9393,2.8674;-1.195,-.6279,3.3514;-1.094,1.0474,-3.0585;-.9547,.077,-3.1463;-2.0584,1.1505,-3.1318; -1925.52924550 3428.50112014 -5354.03036564 -9530.27517374 4176.24480810 -3839.20511826 1913.67587277 2.00619403 121.000082176267 121.000082176267 242.000164352534 -124.325011519611 -10.899752946999 -135.224764466611 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 -679.0359 -678.9647 -678.9373 -528.2853 -528.2737 -528.2494 -528.0066 -527.8968 -527.8342 -527.7774 -527.7768 -527.7654 -527.6419 -527.5998 -527.5982 -527.5697 -527.4814 -527.4070 -527.3752 -527.3609 -527.3324 -527.3075 -527.0727 -527.0582 -189.3494 -32.9171 -31.6442 -31.5739 -28.5480 -28.3675 -28.3032 -28.0154 -27.9336 -27.8380 -27.7408 -27.7260 -27.6379 -27.5873 -27.4838 -27.4366 -27.4180 -27.4053 -27.3428 -27.2893 -27.2169 -27.1628 -26.9502 -26.8416 -26.7575 -14.8014 -14.3969 -14.2877 -14.2260 -13.9772 -13.9132 -13.8449 -13.6974 -13.6528 -13.6277 -13.5633 -13.5374 -13.4228 -13.3365 -13.2870 -13.2053 -13.1678 -13.0772 -12.9939 -12.9822 -12.8789 -12.7717 -12.5062 -12.4001 -11.3028 -11.2688 -10.9686 -10.8224 -10.5518 -10.5133 -10.4511 -10.2657 -10.1682 -10.1095 -10.0455 -9.9113 -9.8719 -9.7438 -9.6484 -9.5960 -9.5839 -9.5338 -9.4301 -9.3524 -9.3075 -9.1245 -9.0335 -8.9756 -8.8456 -8.7078 -8.4682 -8.1295 -8.0868 -8.0238 -7.8850 -7.7649 -7.6906 -7.6483 -7.6169 -7.5634 -7.5234 -7.5152 -7.4828 -7.4073 -7.3866 -7.2460 -7.2259 -7.2038 -7.1148 -7.1067 -6.8732 -6.8268 4.3232 5.2264 5.3991 5.8738 6.0696 6.2538 6.6190 6.9323 7.1264 7.3772 7.7172 7.9096 8.1517 8.3125 8.6728 8.7429 8.9557 9.3403 9.5197 9.7880 9.9911 10.1458 10.2024 10.3997 10.6623 10.7475 10.9561 10.9889 11.1700 11.2703 11.3438 11.3844 11.4571 11.5017 11.7132 11.7991 11.9296 12.0653 12.1521 12.2448 12.4238 12.5061 12.6139 13.3723 14.1548 15.6097 16.3092 16.4966 18.1901 23.8504 23.8531 24.1790 24.6110 24.9230 25.1277 25.2968 25.5069 25.5528 25.6134 25.8406 26.1712 26.4005 26.4928 26.6328 26.8152 26.9171 27.1826 27.2084 27.2736 27.4086 27.5586 27.6376 27.8622 27.9664 28.2416 28.3574 28.5042 28.6406 28.7163 28.8892 28.9808 29.0602 29.3201 29.4290 29.4940 29.5171 29.6447 29.8719 29.9867 30.1200 30.4026 30.5357 30.6026 30.7131 30.7521 30.8395 31.0458 31.2806 31.3674 31.4971 31.6658 31.7950 32.0819 32.1245 32.2491 32.2967 32.4401 32.6190 32.7041 32.8247 33.0362 33.1428 33.2604 33.5102 33.5660 33.7929 33.8772 33.9016 34.1704 34.2286 34.3824 34.4766 34.6263 34.8333 35.0155 35.0897 35.2250 35.3738 35.4407 35.5453 35.6395 35.7749 35.8887 36.2161 36.2553 36.4292 36.6947 36.9626 37.0668 37.0902 37.3034 37.6097 37.8005 38.3040 38.7371 38.7924 39.1230 39.1433 39.2183 39.4494 39.5568 39.6853 39.9042 40.1090 40.2526 40.6128 40.7929 40.9856 41.4702 41.6815 41.7831 41.9220 42.4196 42.5033 43.1088 43.5374 44.4591 44.6753 45.7441 46.2137 48.3952 48.7341 48.8179 49.1322 49.5229 49.9237 50.2468 50.2833 50.3556 50.3750 50.4389 50.4948 50.6067 50.6253 50.6491 50.6908 50.7417 50.8008 50.8545 50.8622 50.9109 50.9472 50.9520 50.9900 51.0353 51.1070 51.1398 51.1921 51.2158 51.2329 51.2362 51.2891 51.2945 51.3326 51.3773 51.3979 51.4556 51.4744 51.5345 51.5592 51.6237 51.6420 51.6859 51.7468 51.7745 51.8026 51.9205 51.9265 51.9800 52.0430 52.0870 52.1894 52.2739 52.4689 52.5747 52.8134 53.0067 53.2321 53.2485 53.4099 53.4752 53.8047 53.8615 54.2542 54.5432 54.6173 54.9275 54.9405 55.1418 55.4623 55.6316 55.7399 55.9213 56.0679 56.1448 56.3518 56.4352 56.5577 56.8402 57.1126 57.1421 57.2976 57.4556 57.7628 58.1636 58.4230 58.9595 59.6449 60.0223 60.1406 60.9321 66.5316 68.6867 69.1475 69.3185 69.5833 69.5917 69.8864 70.2726 70.3732 70.8710 71.1434 71.3234 71.3766 71.5093 71.9048 72.0642 72.1736 72.2782 72.4422 72.8430 72.9115 73.1880 73.9057 74.3581 75.0999 75.5273 75.9683 76.1318 76.2309 76.3081 76.3658 76.6151 76.7510 76.8916 76.9676 77.0958 77.2804 77.5365 77.5820 77.7441 78.0286 78.2697 78.5212 78.5679 78.9037 79.3670 87.0899 90.7576 91.5800 92.0077 273.4347 689.8567 690.5201 691.0174 691.9918 692.6302 693.7506 694.3628 694.9802 695.2418 695.8512 696.1867 696.4399 696.6714 697.3230 697.9732 698.0072 698.2412 698.7269 699.3233 699.9636 700.8024 893.1493 893.6316 902.5398 -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 0.701664 -0.404352 -0.402961 -0.419944 -0.736678 0.429420 0.446247 0.449836 0.428267 -0.890798 0.439254 -0.896981 0.445004 0.444913 0.454205 -0.912331 0.458798 -0.937373 0.459477 -0.886300 0.444772 -0.882196 0.417872 0.459509 -0.875962 0.427069 0.450702 -0.881910 0.434270 0.457027 -0.901222 0.434057 0.440871 -0.914261 0.452799 0.445581 -0.939591 0.458508 0.467240 -0.909795 0.450282 0.455967 -0.913993 0.454429 0.461920 -0.905029 0.451977 0.454561 -0.897696 0.432142 0.440558 -0.911214 0.453315 0.452148 -0.926106 0.457472 0.451545 -0.887040 0.469134 0.421650 -0.883300 0.446256 0.446154 -0.925026 0.449909 0.445281 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 4.2983 9.4044 9.4030 9.4199 8.7367 0.5706 0.5538 0.5502 0.5717 8.8908 0.5607 8.8970 0.5550 0.5551 0.5458 8.9123 0.5412 8.9374 0.5405 8.8863 0.5552 8.8822 0.5821 0.5405 8.8760 0.5729 0.5493 8.8819 0.5657 0.5430 8.9012 0.5659 0.5591 8.9143 0.5472 0.5544 8.9396 0.5415 0.5328 8.9098 0.5497 0.5440 8.9140 0.5456 0.5381 8.9050 0.5480 0.5454 8.8977 0.5679 0.5594 8.9112 0.5467 0.5479 8.9261 0.5425 0.5485 8.8870 0.5309 0.5784 8.8833 0.5537 0.5538 8.9250 0.5501 0.5547 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 0.7017 -0.4044 -0.4030 -0.4199 -0.7367 0.4294 0.4462 0.4498 0.4283 -0.8908 0.4393 -0.8970 0.4450 0.4449 0.4542 -0.9123 0.4588 -0.9374 0.4595 -0.8863 0.4448 -0.8822 0.4179 0.4595 -0.8760 0.4271 0.4507 -0.8819 0.4343 0.4570 -0.9012 0.4341 0.4409 -0.9143 0.4528 0.4456 -0.9396 0.4585 0.4672 -0.9098 0.4503 0.4560 -0.9140 0.4544 0.4619 -0.9050 0.4520 0.4546 -0.8977 0.4321 0.4406 -0.9112 0.4533 0.4521 -0.9261 0.4575 0.4515 -0.8870 0.4691 0.4216 -0.8833 0.4463 0.4462 -0.9250 0.4499 0.4453 3.6599 1.0001 1.0105 0.9883 1.8940 0.7930 0.8325 0.8156 0.8289 1.6565 0.8240 1.6502 0.8181 0.8164 0.8066 1.6666 0.8070 1.6357 0.8198 1.6438 0.8149 1.6578 0.8058 0.8172 1.6483 0.8126 0.8129 1.6650 0.8073 0.8135 1.6458 0.8273 0.8292 1.6376 0.8256 0.8108 1.6402 0.8162 0.8114 1.6562 0.8226 0.8007 1.6673 0.8074 0.8186 1.6632 0.8052 0.8228 1.6489 0.8263 0.8302 1.6708 0.8147 0.8182 1.6545 0.8215 0.8192 1.6698 0.8029 0.8041 1.6528 0.8021 0.8175 1.6404 0.8282 0.8205 3.6599 1.0001 1.0105 0.9883 1.8940 0.7930 0.8325 0.8156 0.8289 1.6565 0.8240 1.6502 0.8181 0.8164 0.8066 1.6666 0.8070 1.6357 0.8198 1.6438 0.8149 1.6578 0.8058 0.8172 1.6483 0.8126 0.8129 1.6650 0.8073 0.8135 1.6458 0.8273 0.8292 1.6376 0.8256 0.8108 1.6402 0.8162 0.8114 1.6562 0.8226 0.8007 1.6673 0.8074 0.8186 1.6632 0.8052 0.8228 1.6489 0.8263 0.8302 1.6708 0.8147 0.8182 1.6545 0.8215 0.8192 1.6698 0.8029 0.8041 1.6528 0.8021 0.8175 1.6404 0.8282 0.8205 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.8935 0.9080 0.8318 0.8880 0.7831 0.6721 0.1424 0.7113 0.1017 0.7459 0.7213 0.7207 0.1704 0.1023 0.7201 0.7121 0.1633 0.6490 0.1560 0.1519 0.6415 0.1539 0.1683 0.7276 0.1330 0.8043 0.6373 0.1770 0.7816 0.7122 0.1118 0.7748 0.6742 0.1406 0.7236 0.6969 0.1771 0.1028 0.6544 0.7311 0.1705 0.6462 0.6386 0.1930 0.1613 0.6631 0.7292 0.1199 0.7237 0.6007 0.1218 0.2054 0.7286 0.6525 0.7337 0.6965 0.1344 0.6785 0.6901 0.1263 0.6429 0.6890 0.6023 0.8003 0.7518 0.7177 0.6615 0.7059 0 1 0 2 0 3 0 4 4 5 6 17 6 63 7 15 7 21 8 19 9 10 9 13 9 47 10 57 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 29 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 57 58 57 59 60 61 60 62 63 64 63 65 -0.035985570 -1925.320978816912 25.54570 -24.53502 1.01068 15.42467 -15.77569 -0.35102 -3.41498 2.40593 -1.00905 1.47067 3.73814 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:-2.6056,-1.6333,-.0223;-1.5486,-.72,-.0434;-2.1655,-2.8811,.4595;-3.5861,-1.1511,.8867;-3.1308,-1.7324,-1.3705;-3.7903,-2.4251,-1.4399;-1.1553,1.8008,-1.3697;2.3731,-2.4904,-1.835;3.8157,-2.7224,.5885;.9236,4.136,-1.1572;1.4252,4.0487,-.3315;-.9244,-1.6724,-3.2813;-.1217,-2.0381,-2.88;.0439,3.7855,-.9426;-1.6413,-1.8654,-2.6592;1.4269,-2.2919,-1.7446;1.4186,-1.3462,-1.4715;-1.231,2.3489,-.5638;-2.1442,2.2062,-.2187;3.5369,-3.0256,1.4629;2.5924,-3.2144,1.368;4.2146,-2.1593,-1.397;4.9825,-2.5833,-1.7815;4.3441,-1.1873,-1.5325;-3.8916,.8494,-2.5321;-4.0471,1.4055,-1.7635;-3.7238,-.0328,-2.1648;4.5406,.4835,-1.7083;3.8695,.879,-2.2746;4.3121,.7949,-.807;3.2088,-.7061,3.0097;3.4589,-.0489,2.3408;3.4239,-1.5597,2.586;-3.6233,1.833,.6074;-3.3537,2.0769,1.5263;-3.6927,.8724,.6527;.0378,1.9751,1.8038;-.3978,1.995,.9222;.2217,1.0273,2.0151;.7268,-2.9181,.818;.9165,-2.7681,-.1321;-.2009,-3.1769,.8504;1.3131,.1906,-.7844;.3985,.1768,-.4817;1.383,.8906,-1.4914;1.6092,1.9989,-2.662;.7888,1.8405,-3.1532;1.4556,2.8526,-2.1893;-2.564,2.1755,3.078;-1.6511,2.3355,2.7953;-2.5249,1.2498,3.3901;3.4391,1.0321,.7364;2.6198,.6492,.3628;3.183,1.9435,.9731;.566,-.5869,2.4866;1.4892,-.6247,2.84;.5428,-1.3009,1.8236;2.1503,3.4,1.3566;1.3398,2.8709,1.6162;2.3476,3.9771,2.0958;-2.1296,-.5425,3.5968;-2.6131,-.9396,2.8667;-1.1943,-.6287,3.3505;-1.095,1.0476,-3.0582;-.9554,.0772,-3.1456;-2.0595,1.1501,-3.1316; 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 3428.4947327852 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 0.050 sec Total time needed 0.106 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:-2.6056,-1.6333,-.0223;-1.5486,-.72,-.0434;-2.1655,-2.8811,.4595;-3.5861,-1.1511,.8867;-3.1308,-1.7324,-1.3705;-3.7903,-2.4251,-1.4399;-1.1553,1.8008,-1.3697;2.3731,-2.4904,-1.835;3.8157,-2.7224,.5885;.9236,4.136,-1.1572;1.4252,4.0487,-.3315;-.9244,-1.6724,-3.2813;-.1217,-2.0381,-2.88;.0439,3.7855,-.9426;-1.6413,-1.8654,-2.6592;1.4269,-2.2919,-1.7446;1.4186,-1.3462,-1.4715;-1.231,2.3489,-.5638;-2.1442,2.2062,-.2187;3.5369,-3.0256,1.4629;2.5924,-3.2144,1.368;4.2146,-2.1593,-1.397;4.9825,-2.5833,-1.7815;4.3441,-1.1873,-1.5325;-3.8916,.8494,-2.5321;-4.0471,1.4055,-1.7635;-3.7238,-.0328,-2.1648;4.5406,.4835,-1.7083;3.8695,.879,-2.2746;4.3121,.7949,-.807;3.2088,-.7061,3.0097;3.4589,-.0489,2.3408;3.4239,-1.5597,2.586;-3.6233,1.833,.6074;-3.3537,2.0769,1.5263;-3.6927,.8724,.6527;.0378,1.9751,1.8038;-.3978,1.995,.9222;.2217,1.0273,2.0151;.7268,-2.9181,.818;.9165,-2.7681,-.1321;-.2009,-3.1769,.8504;1.3131,.1906,-.7844;.3985,.1768,-.4817;1.383,.8906,-1.4914;1.6092,1.9989,-2.662;.7888,1.8405,-3.1532;1.4556,2.8526,-2.1893;-2.564,2.1755,3.078;-1.6511,2.3355,2.7953;-2.5249,1.2498,3.3901;3.4391,1.0321,.7364;2.6198,.6492,.3628;3.183,1.9435,.9731;.566,-.5869,2.4866;1.4892,-.6247,2.84;.5428,-1.3009,1.8236;2.1503,3.4,1.3566;1.3398,2.8709,1.6162;2.3476,3.9771,2.0958;-2.1296,-.5425,3.5968;-2.6131,-.9396,2.8667;-1.1943,-.6287,3.3505;-1.095,1.0476,-3.0582;-.9554,.0772,-3.1456;-2.0595,1.1501,-3.1316; -1925.52925528 3428.49473279 -5354.02398806 -9530.26318727 4176.23919920 -3839.20510791 1913.67585263 2.00619405 121.000083626429 121.000083626429 242.000167252858 -124.325008021806 -10.899784122406 -135.224792144212 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 -679.0357 -678.9634 -678.9364 -528.2843 -528.2759 -528.2511 -528.0075 -527.8989 -527.8338 -527.7776 -527.7776 -527.7653 -527.6415 -527.5993 -527.5970 -527.5704 -527.4793 -527.4061 -527.3779 -527.3611 -527.3327 -527.3052 -527.0726 -527.0573 -189.3495 -32.9165 -31.6432 -31.5733 -28.5493 -28.3672 -28.3043 -28.0166 -27.9335 -27.8377 -27.7407 -27.7262 -27.6386 -27.5869 -27.4838 -27.4361 -27.4175 -27.4054 -27.3429 -27.2899 -27.2159 -27.1624 -26.9503 -26.8412 -26.7566 -14.8008 -14.3966 -14.2883 -14.2270 -13.9772 -13.9136 -13.8445 -13.6973 -13.6532 -13.6289 -13.5624 -13.5385 -13.4216 -13.3359 -13.2864 -13.2057 -13.1671 -13.0757 -12.9933 -12.9816 -12.8801 -12.7721 -12.5054 -12.3993 -11.3044 -11.2690 -10.9691 -10.8218 -10.5521 -10.5128 -10.4516 -10.2663 -10.1676 -10.1094 -10.0463 -9.9114 -9.8717 -9.7435 -9.6481 -9.5966 -9.5838 -9.5333 -9.4305 -9.3520 -9.3070 -9.1247 -9.0327 -8.9757 -8.8449 -8.7076 -8.4679 -8.1299 -8.0875 -8.0239 -7.8861 -7.7649 -7.6916 -7.6489 -7.6174 -7.5632 -7.5229 -7.5151 -7.4827 -7.4063 -7.3854 -7.2458 -7.2255 -7.2057 -7.1153 -7.1046 -6.8730 -6.8261 4.3228 5.2252 5.3992 5.8747 6.0690 6.2539 6.6179 6.9315 7.1268 7.3771 7.7173 7.9108 8.1525 8.3119 8.6739 8.7418 8.9567 9.3405 9.5200 9.7885 9.9909 10.1470 10.2008 10.3990 10.6651 10.7469 10.9570 10.9897 11.1704 11.2718 11.3445 11.3857 11.4569 11.5035 11.7142 11.7996 11.9322 12.0658 12.1530 12.2449 12.4249 12.5065 12.6142 13.3741 14.1526 15.6094 16.3085 16.4956 18.1907 23.8476 23.8526 24.1777 24.6088 24.9215 25.1284 25.2955 25.5062 25.5523 25.6127 25.8407 26.1726 26.4001 26.4935 26.6311 26.8121 26.9172 27.1819 27.2091 27.2741 27.4079 27.5578 27.6367 27.8615 27.9665 28.2421 28.3563 28.5043 28.6403 28.7150 28.8900 28.9800 29.0601 29.3201 29.4278 29.4928 29.5167 29.6443 29.8716 29.9864 30.1204 30.4022 30.5345 30.6026 30.7108 30.7529 30.8395 31.0458 31.2822 31.3680 31.4976 31.6671 31.7949 32.0826 32.1238 32.2483 32.2972 32.4405 32.6210 32.7037 32.8253 33.0375 33.1432 33.2604 33.5113 33.5663 33.7931 33.8773 33.9024 34.1712 34.2291 34.3836 34.4793 34.6293 34.8332 35.0172 35.0907 35.2270 35.3725 35.4409 35.5456 35.6407 35.7761 35.8896 36.2139 36.2540 36.4310 36.6954 36.9622 37.0699 37.0901 37.3050 37.6095 37.8026 38.3011 38.7368 38.7955 39.1182 39.1437 39.2183 39.4475 39.5636 39.6859 39.9056 40.1089 40.2528 40.6096 40.7921 40.9873 41.4678 41.6822 41.7857 41.9222 42.4195 42.5006 43.1085 43.5410 44.4563 44.6782 45.7416 46.2131 48.3916 48.7360 48.8214 49.1323 49.5235 49.9235 50.2461 50.2826 50.3547 50.3754 50.4390 50.4941 50.6064 50.6252 50.6478 50.6895 50.7414 50.8017 50.8539 50.8617 50.9100 50.9470 50.9517 50.9889 51.0334 51.1074 51.1389 51.1924 51.2150 51.2324 51.2367 51.2898 51.2951 51.3321 51.3776 51.3976 51.4556 51.4738 51.5334 51.5585 51.6247 51.6424 51.6872 51.7481 51.7749 51.8020 51.9183 51.9271 51.9802 52.0420 52.0855 52.1858 52.2737 52.4686 52.5731 52.8118 53.0053 53.2319 53.2473 53.4086 53.4739 53.8041 53.8589 54.2567 54.5423 54.6201 54.9270 54.9408 55.1421 55.4610 55.6321 55.7386 55.9213 56.0652 56.1431 56.3498 56.4327 56.5562 56.8383 57.1123 57.1419 57.2933 57.4548 57.7617 58.1615 58.4237 58.9577 59.6448 60.0198 60.1412 60.9336 66.5304 68.6860 69.1454 69.3186 69.5864 69.5956 69.8915 70.2704 70.3726 70.8735 71.1419 71.3231 71.3803 71.5082 71.9061 72.0680 72.1705 72.2797 72.4433 72.8406 72.9229 73.1855 73.9096 74.3573 75.0957 75.5258 75.9733 76.1337 76.2284 76.3062 76.3695 76.6163 76.7528 76.8928 76.9703 77.1047 77.2816 77.5417 77.5832 77.7407 78.0288 78.2634 78.5171 78.5656 78.9080 79.3687 87.0867 90.7548 91.5845 92.0066 273.4325 689.8555 690.5202 691.0156 691.9933 692.6308 693.7525 694.3628 694.9831 695.2416 695.8525 696.1875 696.4412 696.6702 697.3264 697.9758 698.0115 698.2441 698.7258 699.3263 699.9635 700.8049 893.1509 893.6297 902.5396 -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 0.701746 -0.404258 -0.403037 -0.419961 -0.736767 0.429416 0.446219 0.449839 0.428210 -0.890845 0.439284 -0.896960 0.444996 0.444960 0.454201 -0.912314 0.458844 -0.937368 0.459506 -0.886245 0.444739 -0.882257 0.417844 0.459557 -0.875916 0.427065 0.450662 -0.881875 0.434218 0.457063 -0.901226 0.434088 0.440906 -0.914284 0.452795 0.445504 -0.939520 0.458469 0.467246 -0.909815 0.450292 0.456000 -0.913965 0.454419 0.461915 -0.905005 0.451953 0.454520 -0.897685 0.432193 0.440537 -0.911258 0.453386 0.452131 -0.926264 0.457468 0.451699 -0.887082 0.469144 0.421660 -0.883357 0.446248 0.446176 -0.924994 0.449863 0.445277 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 4.2983 9.4043 9.4030 9.4200 8.7368 0.5706 0.5538 0.5502 0.5718 8.8908 0.5607 8.8970 0.5550 0.5550 0.5458 8.9123 0.5412 8.9374 0.5405 8.8862 0.5553 8.8823 0.5822 0.5404 8.8759 0.5729 0.5493 8.8819 0.5658 0.5429 8.9012 0.5659 0.5591 8.9143 0.5472 0.5545 8.9395 0.5415 0.5328 8.9098 0.5497 0.5440 8.9140 0.5456 0.5381 8.9050 0.5480 0.5455 8.8977 0.5678 0.5595 8.9113 0.5466 0.5479 8.9263 0.5425 0.5483 8.8871 0.5309 0.5783 8.8834 0.5538 0.5538 8.9250 0.5501 0.5547 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 0.7017 -0.4043 -0.4030 -0.4200 -0.7368 0.4294 0.4462 0.4498 0.4282 -0.8908 0.4393 -0.8970 0.4450 0.4450 0.4542 -0.9123 0.4588 -0.9374 0.4595 -0.8862 0.4447 -0.8823 0.4178 0.4596 -0.8759 0.4271 0.4507 -0.8819 0.4342 0.4571 -0.9012 0.4341 0.4409 -0.9143 0.4528 0.4455 -0.9395 0.4585 0.4672 -0.9098 0.4503 0.4560 -0.9140 0.4544 0.4619 -0.9050 0.4520 0.4545 -0.8977 0.4322 0.4405 -0.9113 0.4534 0.4521 -0.9263 0.4575 0.4517 -0.8871 0.4691 0.4217 -0.8834 0.4462 0.4462 -0.9250 0.4499 0.4453 3.6598 1.0002 1.0104 0.9883 1.8939 0.7930 0.8326 0.8156 0.8290 1.6565 0.8240 1.6502 0.8181 0.8163 0.8066 1.6667 0.8070 1.6358 0.8198 1.6438 0.8149 1.6577 0.8058 0.8171 1.6483 0.8126 0.8129 1.6649 0.8073 0.8135 1.6458 0.8273 0.8292 1.6375 0.8256 0.8108 1.6403 0.8162 0.8114 1.6563 0.8226 0.8007 1.6674 0.8074 0.8186 1.6631 0.8052 0.8229 1.6490 0.8262 0.8302 1.6708 0.8146 0.8182 1.6544 0.8215 0.8191 1.6698 0.8029 0.8041 1.6528 0.8022 0.8175 1.6405 0.8282 0.8205 3.6598 1.0002 1.0104 0.9883 1.8939 0.7930 0.8326 0.8156 0.8290 1.6565 0.8240 1.6502 0.8181 0.8163 0.8066 1.6667 0.8070 1.6358 0.8198 1.6438 0.8149 1.6577 0.8058 0.8171 1.6483 0.8126 0.8129 1.6649 0.8073 0.8135 1.6458 0.8273 0.8292 1.6375 0.8256 0.8108 1.6403 0.8162 0.8114 1.6563 0.8226 0.8007 1.6674 0.8074 0.8186 1.6631 0.8052 0.8229 1.6490 0.8262 0.8302 1.6708 0.8146 0.8182 1.6544 0.8215 0.8191 1.6698 0.8029 0.8041 1.6528 0.8022 0.8175 1.6405 0.8282 0.8205 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.8937 0.9078 0.8317 0.8879 0.7831 0.6721 0.1424 0.7113 0.1016 0.7460 0.7213 0.7206 0.1705 0.1024 0.7202 0.7121 0.1633 0.6490 0.1561 0.1519 0.6415 0.1539 0.1683 0.7276 0.1330 0.8043 0.6373 0.1771 0.7816 0.7122 0.1119 0.7750 0.6740 0.1408 0.7236 0.6969 0.1772 0.1028 0.6543 0.7312 0.1707 0.6462 0.6386 0.1930 0.1614 0.6631 0.7291 0.1200 0.7237 0.6005 0.1219 0.2056 0.7287 0.6524 0.7336 0.6964 0.1345 0.6783 0.6901 0.1263 0.6429 0.6887 0.6022 0.8003 0.7517 0.7176 0.6615 0.7059 0 1 0 2 0 3 0 4 4 5 6 17 6 63 7 15 7 21 8 19 9 10 9 13 9 47 10 57 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 29 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 57 58 57 59 60 61 60 62 63 64 63 65 -0.035985166 -1925.320982595269 25.55044 -24.53305 1.01739 15.42159 -15.78061 -0.35903 -3.41563 2.40565 -1.00998 1.47785 3.75640 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:-2.6056,-1.6333,-.0223;-1.5486,-.72,-.0434;-2.1655,-2.8811,.4595;-3.5861,-1.1511,.8867;-3.1308,-1.7324,-1.3705;-3.7903,-2.4251,-1.4399;-1.1553,1.8008,-1.3697;2.3731,-2.4904,-1.835;3.8157,-2.7224,.5885;.9236,4.136,-1.1572;1.4252,4.0487,-.3315;-.9244,-1.6724,-3.2813;-.1217,-2.0381,-2.88;.0439,3.7855,-.9426;-1.6413,-1.8654,-2.6592;1.4269,-2.2919,-1.7446;1.4186,-1.3462,-1.4715;-1.231,2.3489,-.5638;-2.1442,2.2062,-.2187;3.5369,-3.0256,1.4629;2.5924,-3.2144,1.368;4.2146,-2.1593,-1.397;4.9825,-2.5833,-1.7815;4.3441,-1.1873,-1.5325;-3.8916,.8494,-2.5321;-4.0471,1.4055,-1.7635;-3.7238,-.0328,-2.1648;4.5406,.4835,-1.7083;3.8695,.879,-2.2746;4.3121,.7949,-.807;3.2088,-.7061,3.0097;3.4589,-.0489,2.3408;3.4239,-1.5597,2.586;-3.6233,1.833,.6074;-3.3537,2.0769,1.5263;-3.6927,.8724,.6527;.0378,1.9751,1.8038;-.3978,1.995,.9222;.2217,1.0273,2.0151;.7268,-2.9181,.818;.9165,-2.7681,-.1321;-.2009,-3.1769,.8504;1.3131,.1906,-.7844;.3985,.1768,-.4817;1.383,.8906,-1.4914;1.6092,1.9989,-2.662;.7888,1.8405,-3.1532;1.4556,2.8526,-2.1893;-2.564,2.1755,3.078;-1.6511,2.3355,2.7953;-2.5249,1.2498,3.3901;3.4391,1.0321,.7364;2.6198,.6492,.3628;3.183,1.9435,.9731;.566,-.5869,2.4866;1.4892,-.6247,2.84;.5428,-1.3009,1.8236;2.1503,3.4,1.3566;1.3398,2.8709,1.6162;2.3476,3.9771,2.0958;-2.1296,-.5425,3.5968;-2.6131,-.9396,2.8667;-1.1943,-.6287,3.3505;-1.095,1.0476,-3.0582;-.9554,.0772,-3.1456;-2.0595,1.1501,-3.1316; 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 3428.4947327852 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 0.055 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.056 sec Total time needed 0.113 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:-2.6056,-1.6333,-.0223;-1.5486,-.72,-.0434;-2.1655,-2.8811,.4595;-3.5861,-1.1511,.8867;-3.1308,-1.7324,-1.3705;-3.7903,-2.4251,-1.4399;-1.1553,1.8008,-1.3697;2.3731,-2.4904,-1.835;3.8157,-2.7224,.5885;.9236,4.136,-1.1572;1.4252,4.0487,-.3315;-.9244,-1.6724,-3.2813;-.1217,-2.0381,-2.88;.0439,3.7855,-.9426;-1.6413,-1.8654,-2.6592;1.4269,-2.2919,-1.7446;1.4186,-1.3462,-1.4715;-1.231,2.3489,-.5638;-2.1442,2.2062,-.2187;3.5369,-3.0256,1.4629;2.5924,-3.2144,1.368;4.2146,-2.1593,-1.397;4.9825,-2.5833,-1.7815;4.3441,-1.1873,-1.5325;-3.8916,.8494,-2.5321;-4.0471,1.4055,-1.7635;-3.7238,-.0328,-2.1648;4.5406,.4835,-1.7083;3.8695,.879,-2.2746;4.3121,.7949,-.807;3.2088,-.7061,3.0097;3.4589,-.0489,2.3408;3.4239,-1.5597,2.586;-3.6233,1.833,.6074;-3.3537,2.0769,1.5263;-3.6927,.8724,.6527;.0378,1.9751,1.8038;-.3978,1.995,.9222;.2217,1.0273,2.0151;.7268,-2.9181,.818;.9165,-2.7681,-.1321;-.2009,-3.1769,.8504;1.3131,.1906,-.7844;.3985,.1768,-.4817;1.383,.8906,-1.4914;1.6092,1.9989,-2.662;.7888,1.8405,-3.1532;1.4556,2.8526,-2.1893;-2.564,2.1755,3.078;-1.6511,2.3355,2.7953;-2.5249,1.2498,3.3901;3.4391,1.0321,.7364;2.6198,.6492,.3628;3.183,1.9435,.9731;.566,-.5869,2.4866;1.4892,-.6247,2.84;.5428,-1.3009,1.8236;2.1503,3.4,1.3566;1.3398,2.8709,1.6162;2.3476,3.9771,2.0958;-2.1296,-.5425,3.5968;-2.6131,-.9396,2.8667;-1.1943,-.6287,3.3505;-1.095,1.0476,-3.0582;-.9554,.0772,-3.1456;-2.0595,1.1501,-3.1316; -1925.52925080 3428.49473279 -5354.02398359 -9530.26286882 4176.23888523 -3839.20483090 1913.67558010 2.00619419 121.000083626302 121.000083626302 242.000167252604 -124.325000143228 -10.899783829832 -135.224783973060 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 -679.0360 -678.9630 -678.9364 -528.2838 -528.2756 -528.2504 -528.0070 -527.8995 -527.8331 -527.7779 -527.7775 -527.7654 -527.6422 -527.5991 -527.5968 -527.5701 -527.4789 -527.4056 -527.3780 -527.3614 -527.3324 -527.3051 -527.0725 -527.0573 -189.3493 -32.9165 -31.6430 -31.5733 -28.5492 -28.3670 -28.3041 -28.0165 -27.9334 -27.8376 -27.7407 -27.7262 -27.6386 -27.5869 -27.4838 -27.4362 -27.4174 -27.4054 -27.3429 -27.2899 -27.2158 -27.1623 -26.9503 -26.8411 -26.7565 -14.8008 -14.3965 -14.2882 -14.2269 -13.9772 -13.9136 -13.8445 -13.6972 -13.6531 -13.6288 -13.5624 -13.5385 -13.4216 -13.3358 -13.2864 -13.2057 -13.1670 -13.0756 -12.9932 -12.9815 -12.8800 -12.7721 -12.5054 -12.3992 -11.3043 -11.2689 -10.9690 -10.8218 -10.5521 -10.5127 -10.4516 -10.2663 -10.1675 -10.1094 -10.0463 -9.9113 -9.8716 -9.7435 -9.6480 -9.5965 -9.5838 -9.5332 -9.4304 -9.3519 -9.3069 -9.1247 -9.0326 -8.9756 -8.8448 -8.7075 -8.4679 -8.1297 -8.0873 -8.0238 -7.8860 -7.7647 -7.6916 -7.6489 -7.6174 -7.5631 -7.5230 -7.5152 -7.4827 -7.4062 -7.3853 -7.2456 -7.2255 -7.2057 -7.1153 -7.1046 -6.8729 -6.8260 4.3228 5.2252 5.3993 5.8747 6.0691 6.2539 6.6179 6.9315 7.1268 7.3771 7.7173 7.9108 8.1525 8.3119 8.6740 8.7419 8.9567 9.3405 9.5200 9.7886 9.9909 10.1471 10.2008 10.3990 10.6651 10.7469 10.9571 10.9897 11.1705 11.2718 11.3445 11.3857 11.4569 11.5036 11.7143 11.7997 11.9322 12.0659 12.1531 12.2450 12.4250 12.5065 12.6142 13.3741 14.1526 15.6095 16.3086 16.4956 18.1908 23.8477 23.8526 24.1777 24.6088 24.9216 25.1284 25.2956 25.5063 25.5523 25.6127 25.8407 26.1726 26.4001 26.4935 26.6311 26.8122 26.9172 27.1820 27.2092 27.2742 27.4080 27.5578 27.6367 27.8616 27.9665 28.2421 28.3564 28.5043 28.6404 28.7151 28.8900 28.9800 29.0602 29.3201 29.4278 29.4928 29.5167 29.6444 29.8717 29.9864 30.1205 30.4023 30.5346 30.6027 30.7108 30.7530 30.8396 31.0458 31.2822 31.3681 31.4976 31.6671 31.7950 32.0826 32.1239 32.2484 32.2973 32.4405 32.6210 32.7037 32.8254 33.0375 33.1433 33.2604 33.5113 33.5664 33.7932 33.8773 33.9024 34.1713 34.2292 34.3836 34.4794 34.6294 34.8332 35.0173 35.0907 35.2271 35.3725 35.4409 35.5456 35.6407 35.7762 35.8896 36.2140 36.2541 36.4311 36.6954 36.9622 37.0699 37.0902 37.3051 37.6095 37.8027 38.3011 38.7369 38.7955 39.1182 39.1437 39.2183 39.4476 39.5637 39.6859 39.9056 40.1089 40.2529 40.6096 40.7921 40.9874 41.4678 41.6823 41.7857 41.9223 42.4196 42.5007 43.1085 43.5411 44.4564 44.6782 45.7416 46.2131 48.3916 48.7361 48.8215 49.1324 49.5235 49.9236 50.2462 50.2827 50.3548 50.3755 50.4390 50.4942 50.6065 50.6253 50.6478 50.6896 50.7415 50.8017 50.8540 50.8618 50.9100 50.9471 50.9517 50.9889 51.0334 51.1075 51.1389 51.1924 51.2150 51.2324 51.2367 51.2899 51.2952 51.3321 51.3776 51.3976 51.4556 51.4738 51.5334 51.5585 51.6247 51.6424 51.6872 51.7481 51.7749 51.8021 51.9184 51.9271 51.9803 52.0421 52.0855 52.1859 52.2738 52.4687 52.5732 52.8118 53.0053 53.2320 53.2473 53.4087 53.4740 53.8041 53.8589 54.2567 54.5423 54.6201 54.9270 54.9409 55.1421 55.4610 55.6322 55.7386 55.9213 56.0653 56.1432 56.3499 56.4329 56.5563 56.8384 57.1123 57.1419 57.2933 57.4549 57.7617 58.1616 58.4237 58.9577 59.6448 60.0198 60.1413 60.9336 66.5305 68.6861 69.1454 69.3186 69.5865 69.5957 69.8916 70.2704 70.3726 70.8736 71.1420 71.3232 71.3803 71.5082 71.9061 72.0680 72.1706 72.2797 72.4434 72.8406 72.9230 73.1856 73.9097 74.3574 75.0957 75.5258 75.9734 76.1338 76.2284 76.3063 76.3695 76.6163 76.7528 76.8929 76.9703 77.1047 77.2815 77.5417 77.5834 77.7408 78.0288 78.2634 78.5172 78.5656 78.9081 79.3687 87.0867 90.7549 91.5847 92.0066 273.4327 689.8557 690.5205 691.0156 691.9935 692.6310 693.7526 694.3629 694.9832 695.2416 695.8525 696.1875 696.4413 696.6706 697.3264 697.9757 698.0116 698.2442 698.7258 699.3264 699.9638 700.8049 893.1509 893.6297 902.5397 -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 0.701750 -0.404255 -0.403038 -0.419965 -0.736770 0.429417 0.446217 0.449837 0.428211 -0.890844 0.439283 -0.896956 0.444995 0.444960 0.454200 -0.912314 0.458846 -0.937365 0.459505 -0.886246 0.444740 -0.882249 0.417840 0.459554 -0.875911 0.427063 0.450660 -0.881867 0.434214 0.457061 -0.901226 0.434089 0.440907 -0.914276 0.452793 0.445500 -0.939526 0.458471 0.467247 -0.909827 0.450296 0.456005 -0.913962 0.454418 0.461912 -0.904994 0.451950 0.454515 -0.897687 0.432195 0.440536 -0.911266 0.453389 0.452132 -0.926261 0.457466 0.451701 -0.887075 0.469142 0.421657 -0.883357 0.446247 0.446176 -0.924999 0.449864 0.445279 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 4.2982 9.4043 9.4030 9.4200 8.7368 0.5706 0.5538 0.5502 0.5718 8.8908 0.5607 8.8970 0.5550 0.5550 0.5458 8.9123 0.5412 8.9374 0.5405 8.8862 0.5553 8.8822 0.5822 0.5404 8.8759 0.5729 0.5493 8.8819 0.5658 0.5429 8.9012 0.5659 0.5591 8.9143 0.5472 0.5545 8.9395 0.5415 0.5328 8.9098 0.5497 0.5440 8.9140 0.5456 0.5381 8.9050 0.5480 0.5455 8.8977 0.5678 0.5595 8.9113 0.5466 0.5479 8.9263 0.5425 0.5483 8.8871 0.5309 0.5783 8.8834 0.5538 0.5538 8.9250 0.5501 0.5547 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 0.7018 -0.4043 -0.4030 -0.4200 -0.7368 0.4294 0.4462 0.4498 0.4282 -0.8908 0.4393 -0.8970 0.4450 0.4450 0.4542 -0.9123 0.4588 -0.9374 0.4595 -0.8862 0.4447 -0.8822 0.4178 0.4596 -0.8759 0.4271 0.4507 -0.8819 0.4342 0.4571 -0.9012 0.4341 0.4409 -0.9143 0.4528 0.4455 -0.9395 0.4585 0.4672 -0.9098 0.4503 0.4560 -0.9140 0.4544 0.4619 -0.9050 0.4520 0.4545 -0.8977 0.4322 0.4405 -0.9113 0.4534 0.4521 -0.9263 0.4575 0.4517 -0.8871 0.4691 0.4217 -0.8834 0.4462 0.4462 -0.9250 0.4499 0.4453 3.6598 1.0002 1.0104 0.9883 1.8939 0.7930 0.8326 0.8156 0.8290 1.6565 0.8240 1.6502 0.8181 0.8163 0.8066 1.6667 0.8070 1.6358 0.8198 1.6438 0.8149 1.6577 0.8058 0.8171 1.6484 0.8126 0.8129 1.6649 0.8073 0.8135 1.6458 0.8273 0.8292 1.6375 0.8256 0.8108 1.6403 0.8162 0.8114 1.6563 0.8226 0.8007 1.6674 0.8074 0.8186 1.6631 0.8052 0.8229 1.6490 0.8262 0.8302 1.6708 0.8146 0.8182 1.6544 0.8215 0.8191 1.6698 0.8029 0.8041 1.6528 0.8022 0.8175 1.6405 0.8282 0.8205 3.6598 1.0002 1.0104 0.9883 1.8939 0.7930 0.8326 0.8156 0.8290 1.6565 0.8240 1.6502 0.8181 0.8163 0.8066 1.6667 0.8070 1.6358 0.8198 1.6438 0.8149 1.6577 0.8058 0.8171 1.6484 0.8126 0.8129 1.6649 0.8073 0.8135 1.6458 0.8273 0.8292 1.6375 0.8256 0.8108 1.6403 0.8162 0.8114 1.6563 0.8226 0.8007 1.6674 0.8074 0.8186 1.6631 0.8052 0.8229 1.6490 0.8262 0.8302 1.6708 0.8146 0.8182 1.6544 0.8215 0.8191 1.6698 0.8029 0.8041 1.6528 0.8022 0.8175 1.6405 0.8282 0.8205 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8937 0.9078 0.8317 0.8879 0.7831 0.6721 0.1424 0.7113 0.1016 0.7460 0.7213 0.7206 0.1705 0.1024 0.7202 0.7121 0.1633 0.6490 0.1561 0.1519 0.6415 0.1539 0.1683 0.7276 0.1330 0.8043 0.6373 0.1771 0.7816 0.7122 0.1119 0.7750 0.6740 0.1408 0.7236 0.6969 0.1772 0.1028 0.6543 0.7312 0.1707 0.6462 0.6386 0.1930 0.1614 0.6631 0.7291 0.1200 0.7237 0.6005 0.1219 0.2056 0.7287 0.6524 0.7336 0.6964 0.1345 0.6783 0.6901 0.1263 0.6429 0.6887 0.6022 0.8003 0.7517 0.7176 0.6615 0.7059 0 1 0 2 0 3 0 4 4 5 6 17 6 63 7 15 7 21 8 19 9 10 9 13 9 47 10 57 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 29 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 57 58 57 59 60 61 60 62 63 64 63 65 -0.035985166 -1925.320978118457 25.55044 -24.53307 1.01736 15.42159 -15.78054 -0.35896 -3.41563 2.40563 -1.00999 1.47783 3.75633