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 66 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H 1 2 2 2 3 4 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;11;19;17;21;13;23;26;29;32;35;38;41;44;47;50;53;56;59;62;65/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;;;;;;;/rA:67nB4FFFOHHHHHO3HOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s41;;s44;s44;;s47;s47;;s50;s50;;s53;s53;;s56;s56;;s59;s59;;s62;s62;;s65;s65;/rC:.028,-.3966,1.8587;-.6749,-1.6047,1.7351;-.8664,.5802,2.3383;1.0681,-.5826,2.7874;.5614,.051,.5707;1.3846,-.4457,.3381;2.6045,-.0558,-3.0379;-3.9929,.2691,1.562;-.253,-4.9146,-1.1064;1.2013,3.2497,.9003;2.6986,.9548,-3.1791;1.7317,1.3487,-3.3546;3.7013,1.9551,-1.0783;4.2193,1.3363,-.5361;3.116,1.3742,-2.3395;3.056,2.3426,-.4541;-.3717,-4.1521,-.5352;-1.302,-4.2071,-.1822;-3.6778,-.6351,1.7315;-2.8354,-.5317,2.1842;1.8816,2.5539,.9179;1.3857,1.7189,.8421;-.4709,4.045,.5602;-1.1661,3.8282,1.2472;-.5767,4.968,.3225;-4.2692,1.9677,.7952;-5.1686,2.3009,.7822;-4.0312,1.7438,-.1457;2.6972,-1.4842,-.0601;2.4756,-2.3004,.4563;3.5074,-1.0766,.311;4.674,.1031,.8719;5.5848,-.1067,1.0863;4.2681,.5167,1.6849;-2.8797,-4.1113,.2458;-3.2253,-3.3184,-.2098;-2.9677,-3.9076,1.1804;-2.2707,3.2393,2.2421;-1.8487,2.4746,2.6471;-3.0207,2.8706,1.7354;3.4171,1.2383,2.8705;2.7252,.6258,3.1476;2.9353,1.9383,2.3983;-1.4487,-.1416,-3.9598;-2.2934,.2387,-3.7018;-1.2285,-.7737,-3.2621;2.3462,-1.514,-2.709;2.5989,-1.6195,-1.762;1.3919,-1.6635,-2.7087;1.7527,-3.5799,1.2747;1.3417,-3.1742,2.0428;1.0087,-3.8609,.7143;-3.2648,-1.5344,-.7473;-2.316,-1.5422,-.9514;-3.3585,-1.2229,.1878;-.8117,1.9145,-1.0908;-.754,2.7573,-.591;-.3747,1.2497,-.5288;-3.4507,1.1595,-1.5864;-3.502,.1972,-1.4314;-2.5113,1.403,-1.4729;.4061,1.8082,-3.5153;-.2021,1.1297,-3.8832;.0111,1.9991,-2.638;-.5013,-1.6614,-1.6032;-.3998,-2.5894,-1.2925;-.1708,-1.1081,-.8774; 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 1687 RIJ-ON(X) (HFX calculated with O(N)) on functions 1687 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 242 Dim 459 ENuc 3453.1902271832 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 1.953e-02 Time for diagonalization 0.058 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.374 sec Total time needed 0.434 sec 0 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;11;19;17;21;13;23;26;29;32;35;38;41;44;47;50;53;56;59;62;65/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;;;;;;;/rA:67nB4FFFOHHHHHO3HOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s41;;s44;s44;;s47;s47;;s50;s50;;s53;s53;;s56;s56;;s59;s59;;s62;s62;;s65;s65;/rC:.028,-.3966,1.8587;-.6749,-1.6047,1.7351;-.8664,.5802,2.3383;1.0681,-.5826,2.7874;.5614,.051,.5707;1.3846,-.4457,.3381;2.6045,-.0558,-3.0379;-3.9929,.2691,1.562;-.253,-4.9146,-1.1064;1.2013,3.2497,.9003;2.6986,.9548,-3.1791;1.7317,1.3487,-3.3546;3.7013,1.9551,-1.0783;4.2193,1.3363,-.5361;3.116,1.3742,-2.3395;3.056,2.3426,-.4541;-.3717,-4.1521,-.5352;-1.302,-4.2071,-.1822;-3.6778,-.6351,1.7315;-2.8354,-.5317,2.1842;1.8816,2.5539,.9179;1.3857,1.7189,.8421;-.4709,4.045,.5602;-1.1661,3.8282,1.2472;-.5767,4.968,.3225;-4.2692,1.9677,.7952;-5.1686,2.3009,.7822;-4.0312,1.7438,-.1457;2.6972,-1.4842,-.0601;2.4756,-2.3004,.4563;3.5074,-1.0766,.311;4.674,.1031,.8719;5.5848,-.1067,1.0863;4.2681,.5167,1.6849;-2.8797,-4.1113,.2458;-3.2253,-3.3184,-.2098;-2.9677,-3.9076,1.1804;-2.2707,3.2393,2.2421;-1.8487,2.4746,2.6471;-3.0207,2.8706,1.7354;3.4171,1.2383,2.8705;2.7252,.6258,3.1476;2.9353,1.9383,2.3983;-1.4487,-.1416,-3.9598;-2.2934,.2387,-3.7018;-1.2285,-.7737,-3.2621;2.3462,-1.514,-2.709;2.5989,-1.6195,-1.762;1.3919,-1.6635,-2.7087;1.7527,-3.5799,1.2747;1.3417,-3.1742,2.0428;1.0087,-3.8609,.7143;-3.2648,-1.5344,-.7473;-2.316,-1.5422,-.9514;-3.3585,-1.2229,.1878;-.8117,1.9145,-1.0908;-.754,2.7573,-.591;-.3747,1.2497,-.5288;-3.4507,1.1595,-1.5864;-3.502,.1972,-1.4314;-2.5113,1.403,-1.4729;.4061,1.8082,-3.5153;-.2021,1.1297,-3.8832;.0111,1.9991,-2.638;-.5013,-1.6614,-1.6032;-.3998,-2.5894,-1.2925;-.1708,-1.1081,-.8774; -1926.03268562 3453.19022718 -5379.22291280 -9553.58079932 4174.35788651 -3840.12109484 1914.08840923 2.00624019 120.999774002331 120.999774002331 241.999548004662 -124.374702767421 -10.912495649424 -135.287198416846 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -681.6767 -681.5427 -681.4495 -531.4022 -531.1652 -531.0521 -531.0094 -530.9936 -530.9153 -530.9106 -530.7965 -530.7109 -530.6623 -530.6087 -530.5924 -530.5674 -530.5212 -530.5185 -530.4903 -530.4746 -530.4305 -530.4084 -530.4011 -530.3851 -191.9848 -35.5118 -34.2702 -34.1245 -31.9650 -31.3443 -31.2553 -31.0937 -31.0275 -30.9390 -30.8848 -30.8087 -30.7308 -30.7073 -30.6139 -30.5460 -30.4735 -30.4272 -30.3515 -30.3200 -30.2430 -30.1749 -30.1191 -29.9259 -29.7982 -17.4905 -17.3758 -17.3308 -17.1620 -17.1198 -17.0093 -16.9219 -16.8856 -16.7871 -16.6939 -16.6083 -16.5772 -16.5226 -16.4647 -16.4476 -16.3830 -16.3429 -16.3241 -16.3043 -16.2794 -16.2213 -16.2117 -15.8465 -15.1289 -15.0811 -14.3877 -14.0570 -13.8774 -13.7968 -13.6972 -13.5402 -13.3958 -13.2596 -13.0149 -13.0082 -12.8794 -12.7899 -12.7431 -12.6868 -12.5934 -12.5008 -12.3849 -12.2948 -12.2252 -12.1549 -12.0793 -12.0507 -11.7994 -11.7431 -11.7158 -11.4344 -11.2099 -10.9988 -10.8952 -10.8624 -10.8313 -10.7783 -10.7540 -10.6535 -10.5742 -10.5365 -10.4574 -10.4260 -10.4106 -10.3904 -10.3584 -10.2923 -10.2598 -10.2407 -10.2318 -10.1964 -10.1060 1.5007 2.4676 2.5389 3.0032 3.1753 3.6685 3.7797 4.1176 4.2220 4.3553 4.5544 4.6191 5.1015 5.3628 5.5742 5.6633 6.0789 6.5828 6.6255 7.0220 7.0964 7.3227 7.4029 7.5142 7.7501 7.8565 7.9234 8.1253 8.2720 8.4169 8.5995 8.6549 8.7068 8.8614 8.9163 9.0351 9.0686 9.1178 9.2860 9.4324 9.5082 9.6502 9.8094 10.0807 10.4833 11.0137 12.5919 13.8348 14.5771 15.4335 20.2791 20.3405 21.0299 21.5902 22.0243 22.2877 22.3377 22.4443 22.7218 22.7703 22.7967 22.9948 23.1410 23.1972 23.3920 23.5427 23.5840 23.6862 23.9457 23.9785 24.0962 24.2953 24.3505 24.5491 24.5613 24.8660 25.1167 25.1750 25.2921 25.4790 25.6060 25.7319 26.0426 26.1096 26.1533 26.2923 26.4586 26.5575 26.7930 26.8087 26.8691 27.0240 27.0749 27.2387 27.5773 27.6332 27.8201 27.9971 28.1214 28.1755 28.5555 28.7494 28.8263 29.0824 29.3811 29.5757 29.6080 29.7181 29.7319 29.8307 29.9920 30.2233 30.3854 30.4336 30.5686 30.8443 30.9033 31.0238 31.1538 31.4748 31.5247 31.5465 31.6738 31.8471 31.9220 32.0735 32.2046 32.3918 32.4718 32.6583 32.6839 32.7886 32.8873 32.9231 33.0058 33.2370 33.3899 33.4462 33.6006 33.7545 34.1443 34.5495 34.6148 34.8025 35.0532 35.3165 35.4279 35.5780 36.0704 36.3745 36.5155 36.6639 36.8491 36.8615 37.0219 37.2919 37.5390 37.7470 37.8729 38.1957 38.4696 38.6690 38.8908 39.4967 39.7021 40.1703 40.3858 41.2298 41.4369 41.6905 42.4819 42.5087 45.2214 46.0703 46.3124 46.4243 46.7244 46.8011 46.8471 47.1025 47.3353 47.4040 47.4649 47.5725 47.6266 47.6438 47.6764 47.7189 47.7621 47.8380 47.8503 47.8786 47.8903 47.8921 47.9067 47.9500 47.9786 48.0155 48.0813 48.1041 48.1211 48.1715 48.1822 48.2128 48.2458 48.2673 48.2881 48.3222 48.3512 48.3739 48.3866 48.4224 48.4586 48.4791 48.5321 48.5953 48.6134 48.7208 48.7670 48.7867 48.8745 49.0198 49.0480 49.1760 49.2851 49.4642 49.5072 49.5939 49.6862 49.8584 49.9862 50.1766 50.1943 50.6004 50.9551 51.1023 51.3420 51.6618 51.9261 52.0879 52.1590 52.5121 52.7344 52.8944 53.0355 53.2062 53.2919 53.4269 53.5795 53.7313 53.8017 54.0643 54.3146 54.4496 54.6514 54.7733 54.9637 55.0993 55.9504 56.4534 57.2686 58.2208 62.8886 66.0115 66.4135 66.4609 66.9964 67.1729 67.3810 67.5375 67.6221 67.8419 68.0165 68.2073 68.7467 68.8102 69.1871 69.3780 69.4128 69.5796 69.9558 70.2847 70.5663 70.7252 71.6209 71.8723 72.6787 72.9058 72.9439 73.2435 73.2935 73.7594 73.8091 73.9653 74.0366 74.2039 74.4782 74.6992 74.9157 75.0474 75.0606 75.2108 75.4984 75.5739 75.6145 75.9499 76.2671 78.5835 79.7577 84.6460 88.0127 88.9081 89.1512 270.7181 686.4398 687.8135 688.1636 688.9521 689.7591 690.0279 691.7444 692.2044 692.8099 693.0041 693.7272 694.0930 694.6409 694.8469 695.2085 695.6154 695.7268 696.2893 696.5739 697.2999 698.1729 891.3025 891.4370 899.6304 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H 0.707003 -0.414262 -0.410373 -0.404219 -0.821581 0.475052 0.487967 0.445988 0.439435 0.461314 -0.904247 0.498230 -0.902831 0.454571 0.495530 0.459323 -0.882184 0.473517 -0.879034 0.455777 -0.911721 0.455253 -0.891814 0.475149 0.437924 -0.885480 0.436888 0.466210 -0.938850 0.472795 0.468773 -0.887975 0.437598 0.467843 -0.858924 0.458633 0.437246 -0.881511 0.446484 0.459077 -0.873019 0.454027 0.454740 -0.856746 0.431823 0.446348 -0.881225 0.466989 0.434379 -0.864016 0.448757 0.455340 -0.905287 0.427803 0.451645 -0.920978 0.464140 0.462834 -0.903638 0.441514 0.448982 -0.909325 0.464098 0.459237 -0.911905 0.463411 0.451496 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H 4.2930 9.4143 9.4104 9.4042 8.8216 0.5249 0.5120 0.5540 0.5606 0.5387 8.9042 0.5018 8.9028 0.5454 0.5045 0.5407 8.8822 0.5265 8.8790 0.5442 8.9117 0.5447 8.8918 0.5249 0.5621 8.8855 0.5631 0.5338 8.9388 0.5272 0.5312 8.8880 0.5624 0.5322 8.8589 0.5414 0.5628 8.8815 0.5535 0.5409 8.8730 0.5460 0.5453 8.8567 0.5682 0.5537 8.8812 0.5330 0.5656 8.8640 0.5512 0.5447 8.9053 0.5722 0.5484 8.9210 0.5359 0.5372 8.9036 0.5585 0.5510 8.9093 0.5359 0.5408 8.9119 0.5366 0.5485 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7070 -0.4143 -0.4104 -0.4042 -0.8216 0.4751 0.4880 0.4460 0.4394 0.4613 -0.9042 0.4982 -0.9028 0.4546 0.4955 0.4593 -0.8822 0.4735 -0.8790 0.4558 -0.9117 0.4553 -0.8918 0.4751 0.4379 -0.8855 0.4369 0.4662 -0.9388 0.4728 0.4688 -0.8880 0.4376 0.4678 -0.8589 0.4586 0.4372 -0.8815 0.4465 0.4591 -0.8730 0.4540 0.4547 -0.8567 0.4318 0.4463 -0.8812 0.4670 0.4344 -0.8640 0.4488 0.4553 -0.9053 0.4278 0.4516 -0.9210 0.4641 0.4628 -0.9036 0.4415 0.4490 -0.9093 0.4641 0.4592 -0.9119 0.4634 0.4515 3.6575 0.9835 0.9973 1.0075 1.8354 0.7959 0.7911 0.8204 0.7886 0.8082 1.6684 0.7740 1.6598 0.8109 0.7820 0.8112 1.6937 0.8021 1.6724 0.7950 1.6695 0.8120 1.6820 0.7986 0.7915 1.6816 0.7915 0.8096 1.6580 0.8038 0.8033 1.6799 0.7914 0.8072 1.6934 0.8112 0.7920 1.6737 0.8014 0.8103 1.6883 0.7994 0.8077 1.6801 0.8097 0.8109 1.6840 0.8040 0.8191 1.6924 0.7903 0.8087 1.6646 0.8379 0.8246 1.6666 0.8113 0.8041 1.6546 0.8293 0.8185 1.6622 0.8081 0.8108 1.6740 0.8115 0.8149 3.6575 0.9835 0.9973 1.0075 1.8354 0.7959 0.7911 0.8204 0.7886 0.8082 1.6684 0.7740 1.6598 0.8109 0.7820 0.8112 1.6937 0.8021 1.6724 0.7950 1.6695 0.8120 1.6820 0.7986 0.7915 1.6816 0.7915 0.8096 1.6580 0.8038 0.8033 1.6799 0.7914 0.8072 1.6934 0.8112 0.7920 1.6737 0.8014 0.8103 1.6883 0.7994 0.8077 1.6801 0.8097 0.8109 1.6840 0.8040 0.8191 1.6924 0.7903 0.8087 1.6646 0.8379 0.8246 1.6666 0.8113 0.8041 1.6546 0.8293 0.8185 1.6622 0.8081 0.8108 1.6740 0.8115 0.8149 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9083 0.8795 0.9016 0.8285 0.6189 0.1172 0.1058 0.1622 0.5524 0.2348 0.7036 0.1145 0.7863 0.6964 0.1086 0.5021 0.5492 0.2686 0.7031 0.2285 0.6793 0.1065 0.1309 0.6101 0.1050 0.1520 0.1880 0.7430 0.1770 0.6753 0.1015 0.5991 0.7871 0.1487 0.1964 0.7886 0.6133 0.1255 0.1919 0.6231 0.6557 0.1457 0.1758 0.1407 0.7881 0.6080 0.1961 0.6804 0.7890 0.1293 0.7539 0.6832 0.7387 0.7076 0.7746 0.7295 0.1414 0.6561 0.7466 0.7677 0.7011 0.7080 0.6383 0.1304 0.1170 0.6565 0.6820 0.1243 0.1369 0.6925 0.6868 0.6674 0.6705 0.6527 0.6968 0 1 0 2 0 3 0 4 4 5 4 21 4 57 5 28 6 10 6 46 7 18 7 25 8 16 9 20 9 22 10 11 10 14 11 61 12 13 12 14 12 15 13 31 15 20 16 17 16 51 16 65 17 34 18 19 18 54 20 21 20 42 22 23 22 24 22 56 23 37 25 26 25 27 25 39 27 58 28 29 28 30 28 47 29 49 30 31 31 32 31 33 33 40 34 35 34 36 35 52 37 38 37 39 40 41 40 42 43 44 43 45 43 62 46 47 46 48 49 50 49 51 52 53 52 54 52 59 53 64 55 56 55 57 55 60 55 63 58 59 58 60 61 62 61 63 64 65 64 66 -0.035879439 -1925.822704409725 -0.61526 0.27867 -0.33659 4.78620 -4.57649 0.20971 -18.88177 19.44964 0.56787 0.69264 1.76055 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 66 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H 1 2 2 2 3 4 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;11;19;17;21;13;23;26;29;32;35;38;41;44;47;50;53;56;59;62;65/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;;;;;;;/rA:67nB4FFFOHHHHHO3HOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s41;;s44;s44;;s47;s47;;s50;s50;;s53;s53;;s56;s56;;s59;s59;;s62;s62;;s65;s65;/rC:.0278,-.3941,1.8597;-.6767,-1.6012,1.7365;-.8647,.5845,2.3392;1.0679,-.5811,2.7877;.5615,.0523,.5712;1.3839,-.4451,.3388;2.6054,-.0559,-3.0392;-3.9939,.2675,1.563;-.2533,-4.9136,-1.1065;1.2016,3.2492,.9009;2.6996,.9549,-3.1794;1.733,1.3492,-3.354;3.7004,1.9549,-1.0781;4.2198,1.3375,-.5353;3.1176,1.3736,-2.3395;3.0551,2.3422,-.454;-.3706,-4.151,-.5352;-1.3004,-4.2053,-.1795;-3.6793,-.6371,1.7309;-2.8372,-.5348,2.1843;1.8817,2.5531,.9175;1.3852,1.7183,.8426;-.4711,4.0443,.5598;-1.1658,3.8268,1.2475;-.5766,4.9676,.323;-4.2687,1.9668,.7961;-5.1679,2.3007,.784;-4.0314,1.743,-.145;2.6958,-1.483,-.0598;2.4742,-2.299,.4571;3.5067,-1.0759,.3103;4.6734,.1002,.8732;5.585,-.1082,1.0858;4.2714,.5242,1.6828;-2.8783,-4.1107,.2438;-3.2252,-3.3167,-.21;-2.9746,-3.914,1.1795;-2.2693,3.238,2.2427;-1.8464,2.4728,2.6459;-3.0192,2.8697,1.7357;3.4173,1.2383,2.8706;2.7259,.6254,3.1479;2.9354,1.937,2.3964;-1.4497,-.1421,-3.9594;-2.2938,.2396,-3.7005;-1.2296,-.7741,-3.2617;2.3483,-1.5135,-2.708;2.5994,-1.6198,-1.7611;1.3947,-1.6659,-2.7105;1.7522,-3.5777,1.2744;1.3393,-3.1737,2.0431;1.0095,-3.8613,.7135;-3.2641,-1.5324,-.7486;-2.3152,-1.5417,-.9509;-3.3595,-1.2251,.1879;-.8121,1.9137,-1.0911;-.7524,2.7569,-.5923;-.3745,1.2493,-.529;-3.451,1.1606,-1.5861;-3.503,.1982,-1.4327;-2.5113,1.4034,-1.4727;.4062,1.8068,-3.5159;-.2023,1.1287,-3.8838;.011,1.9984,-2.6389;-.5013,-1.6606,-1.6042;-.402,-2.5891,-1.2939;-.1713,-1.1087,-.8772; 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 1687 RIJ-ON(X) (HFX calculated with O(N)) on functions 1687 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 242 Dim 459 ENuc 3453.4165298162 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 1.951e-02 Time for diagonalization 0.058 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.065 sec Total time needed 0.123 sec 0 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;11;19;17;21;13;23;26;29;32;35;38;41;44;47;50;53;56;59;62;65/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;;;;;;;/rA:67nB4FFFOHHHHHO3HOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s41;;s44;s44;;s47;s47;;s50;s50;;s53;s53;;s56;s56;;s59;s59;;s62;s62;;s65;s65;/rC:.0278,-.3941,1.8597;-.6767,-1.6012,1.7365;-.8647,.5845,2.3392;1.0679,-.5811,2.7877;.5615,.0523,.5712;1.3839,-.4451,.3388;2.6054,-.0559,-3.0392;-3.9939,.2675,1.563;-.2533,-4.9136,-1.1065;1.2016,3.2492,.9009;2.6996,.9549,-3.1794;1.733,1.3492,-3.354;3.7004,1.9549,-1.0781;4.2198,1.3375,-.5353;3.1176,1.3736,-2.3395;3.0551,2.3422,-.454;-.3706,-4.151,-.5352;-1.3004,-4.2053,-.1795;-3.6793,-.6371,1.7309;-2.8372,-.5348,2.1843;1.8817,2.5531,.9175;1.3852,1.7183,.8426;-.4711,4.0443,.5598;-1.1658,3.8268,1.2475;-.5766,4.9676,.323;-4.2687,1.9668,.7961;-5.1679,2.3007,.784;-4.0314,1.743,-.145;2.6958,-1.483,-.0598;2.4742,-2.299,.4571;3.5067,-1.0759,.3103;4.6734,.1002,.8732;5.585,-.1082,1.0858;4.2714,.5242,1.6828;-2.8783,-4.1107,.2438;-3.2252,-3.3167,-.21;-2.9746,-3.914,1.1795;-2.2693,3.238,2.2427;-1.8464,2.4728,2.6459;-3.0192,2.8697,1.7357;3.4173,1.2383,2.8706;2.7259,.6254,3.1479;2.9354,1.937,2.3964;-1.4497,-.1421,-3.9594;-2.2938,.2396,-3.7005;-1.2296,-.7741,-3.2617;2.3483,-1.5135,-2.708;2.5994,-1.6198,-1.7611;1.3947,-1.6659,-2.7105;1.7522,-3.5777,1.2744;1.3393,-3.1737,2.0431;1.0095,-3.8613,.7135;-3.2641,-1.5324,-.7486;-2.3152,-1.5417,-.9509;-3.3595,-1.2251,.1879;-.8121,1.9137,-1.0911;-.7524,2.7569,-.5923;-.3745,1.2493,-.529;-3.451,1.1606,-1.5861;-3.503,.1982,-1.4327;-2.5113,1.4034,-1.4727;.4062,1.8068,-3.5159;-.2023,1.1287,-3.8838;.011,1.9984,-2.6389;-.5013,-1.6606,-1.6042;-.402,-2.5891,-1.2939;-.1713,-1.1087,-.8772; -1926.03271464 3453.41652982 -5379.44924446 -9554.06212651 4174.61288205 -3840.11980679 1914.08709215 2.00624090 120.999765531805 120.999765531805 241.999531063610 -124.374705523944 -10.912574946261 -135.287280470204 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -681.6740 -681.5385 -681.4481 -531.3985 -531.1647 -531.0477 -531.0023 -530.9868 -530.9114 -530.9041 -530.8056 -530.7105 -530.6587 -530.5972 -530.5871 -530.5611 -530.5262 -530.5137 -530.4891 -530.4682 -530.4218 -530.4076 -530.3936 -530.3861 -191.9799 -35.5099 -34.2679 -34.1232 -31.9613 -31.3424 -31.2487 -31.0894 -31.0211 -30.9350 -30.8799 -30.8052 -30.7293 -30.7047 -30.6080 -30.5440 -30.4728 -30.4240 -30.3466 -30.3147 -30.2390 -30.1695 -30.1146 -29.9233 -29.7912 -17.4882 -17.3730 -17.3290 -17.1602 -17.1162 -17.0046 -16.9161 -16.8806 -16.7833 -16.6937 -16.6046 -16.5792 -16.5209 -16.4658 -16.4425 -16.3807 -16.3398 -16.3225 -16.3016 -16.2743 -16.2198 -16.2104 -15.8428 -15.1269 -15.0782 -14.3838 -14.0570 -13.8743 -13.7936 -13.6936 -13.5345 -13.3911 -13.2584 -13.0124 -13.0048 -12.8762 -12.7858 -12.7411 -12.6834 -12.5899 -12.4955 -12.3799 -12.2899 -12.2219 -12.1526 -12.0764 -12.0475 -11.7956 -11.7369 -11.7130 -11.4321 -11.2033 -10.9971 -10.8892 -10.8596 -10.8256 -10.7727 -10.7506 -10.6577 -10.5729 -10.5311 -10.4523 -10.4218 -10.4050 -10.3880 -10.3536 -10.2897 -10.2543 -10.2382 -10.2279 -10.1931 -10.1034 1.5058 2.4696 2.5434 3.0061 3.1785 3.6649 3.7820 4.1202 4.2241 4.3562 4.5593 4.6247 5.0995 5.3660 5.5814 5.6676 6.0780 6.5805 6.6312 7.0232 7.1027 7.3267 7.4082 7.5144 7.7528 7.8618 7.9278 8.1247 8.2739 8.4220 8.6076 8.6646 8.7131 8.8683 8.9218 9.0415 9.0753 9.1243 9.2870 9.4408 9.5167 9.6547 9.8176 10.0866 10.4858 11.0238 12.5953 13.8403 14.5825 15.4395 20.2799 20.3429 21.0301 21.5919 22.0254 22.2928 22.3420 22.4458 22.7296 22.7726 22.7985 22.9987 23.1424 23.1983 23.3921 23.5450 23.5877 23.6901 23.9460 23.9779 24.0910 24.2936 24.3484 24.5486 24.5632 24.8696 25.1196 25.1755 25.2936 25.4790 25.6074 25.7296 26.0463 26.1086 26.1547 26.2956 26.4548 26.5569 26.7913 26.8106 26.8713 27.0253 27.0749 27.2388 27.5792 27.6373 27.8234 27.9975 28.1234 28.1758 28.5519 28.7575 28.8278 29.0837 29.3854 29.5787 29.6110 29.7179 29.7374 29.8340 29.9932 30.2311 30.3923 30.4438 30.5762 30.8530 30.9042 31.0267 31.1577 31.4741 31.5316 31.5556 31.6825 31.8472 31.9300 32.0778 32.2125 32.4015 32.4740 32.6603 32.6884 32.7922 32.8915 32.9258 33.0078 33.2383 33.3830 33.4500 33.6047 33.7587 34.1454 34.5531 34.6231 34.8097 35.0561 35.3209 35.4373 35.5860 36.0771 36.3758 36.5137 36.6658 36.8471 36.8616 37.0203 37.2896 37.5467 37.7442 37.8685 38.1929 38.4625 38.6678 38.8940 39.4871 39.6925 40.1731 40.4008 41.2325 41.4381 41.6929 42.4844 42.5165 45.2327 46.0752 46.3110 46.4267 46.7290 46.8042 46.8501 47.1053 47.3372 47.4070 47.4683 47.5763 47.6320 47.6483 47.6779 47.7217 47.7656 47.8419 47.8558 47.8873 47.8945 47.8976 47.9121 47.9537 47.9841 48.0210 48.0836 48.1061 48.1263 48.1730 48.1854 48.2159 48.2508 48.2721 48.2901 48.3280 48.3514 48.3728 48.3921 48.4256 48.4631 48.4807 48.5327 48.5969 48.6180 48.7255 48.7694 48.7930 48.8799 49.0270 49.0567 49.1809 49.2898 49.4639 49.5100 49.5935 49.6915 49.8631 49.9936 50.1818 50.2006 50.6050 50.9652 51.1061 51.3461 51.6645 51.9257 52.0868 52.1643 52.5174 52.7343 52.8997 53.0404 53.2095 53.2999 53.4316 53.5834 53.7298 53.8041 54.0661 54.3170 54.4471 54.6541 54.7712 54.9672 55.0901 55.9557 56.4518 57.2825 58.2231 62.8863 66.0183 66.4256 66.4573 67.0066 67.1690 67.3843 67.5414 67.6302 67.8557 68.0180 68.2062 68.7525 68.7963 69.1867 69.3849 69.4186 69.5842 69.9596 70.2908 70.5735 70.7467 71.6263 71.9057 72.6424 72.9154 72.9545 73.2381 73.2866 73.7594 73.8101 73.9627 74.0425 74.2109 74.4921 74.7188 74.9245 75.0670 75.0747 75.2194 75.4985 75.5864 75.6313 75.9626 76.2940 78.5963 79.7544 84.6491 88.0255 88.9193 89.1503 270.7294 686.4366 687.8198 688.1704 688.9576 689.7651 690.0323 691.7421 692.2024 692.8141 693.0098 693.7271 694.0968 694.6427 694.8530 695.2114 695.6226 695.7334 696.2946 696.5757 697.3182 698.1743 891.3080 891.4460 899.6427 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H 0.706845 -0.414220 -0.410312 -0.403995 -0.821826 0.475266 0.488151 0.446100 0.439445 0.461315 -0.904250 0.498250 -0.902829 0.454268 0.495667 0.459473 -0.882166 0.473675 -0.879013 0.455773 -0.911958 0.455545 -0.891876 0.475102 0.437849 -0.885488 0.436773 0.466245 -0.939081 0.472920 0.469026 -0.888054 0.437546 0.467908 -0.859053 0.458564 0.437308 -0.881683 0.446643 0.459028 -0.873209 0.454170 0.454651 -0.856810 0.431705 0.446400 -0.881447 0.467130 0.434490 -0.864018 0.448733 0.455357 -0.905481 0.427857 0.451778 -0.921015 0.464124 0.462870 -0.903821 0.441729 0.449088 -0.909419 0.464093 0.459170 -0.911817 0.463284 0.451527 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H 4.2932 9.4142 9.4103 9.4040 8.8218 0.5247 0.5118 0.5539 0.5606 0.5387 8.9042 0.5017 8.9028 0.5457 0.5043 0.5405 8.8822 0.5263 8.8790 0.5442 8.9120 0.5445 8.8919 0.5249 0.5622 8.8855 0.5632 0.5338 8.9391 0.5271 0.5310 8.8881 0.5625 0.5321 8.8591 0.5414 0.5627 8.8817 0.5534 0.5410 8.8732 0.5458 0.5453 8.8568 0.5683 0.5536 8.8814 0.5329 0.5655 8.8640 0.5513 0.5446 8.9055 0.5721 0.5482 8.9210 0.5359 0.5371 8.9038 0.5583 0.5509 8.9094 0.5359 0.5408 8.9118 0.5367 0.5485 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7068 -0.4142 -0.4103 -0.4040 -0.8218 0.4753 0.4882 0.4461 0.4394 0.4613 -0.9042 0.4983 -0.9028 0.4543 0.4957 0.4595 -0.8822 0.4737 -0.8790 0.4558 -0.9120 0.4555 -0.8919 0.4751 0.4378 -0.8855 0.4368 0.4662 -0.9391 0.4729 0.4690 -0.8881 0.4375 0.4679 -0.8591 0.4586 0.4373 -0.8817 0.4466 0.4590 -0.8732 0.4542 0.4547 -0.8568 0.4317 0.4464 -0.8814 0.4671 0.4345 -0.8640 0.4487 0.4554 -0.9055 0.4279 0.4518 -0.9210 0.4641 0.4629 -0.9038 0.4417 0.4491 -0.9094 0.4641 0.4592 -0.9118 0.4633 0.4515 3.6577 0.9836 0.9974 1.0077 1.8351 0.7957 0.7909 0.8203 0.7886 0.8082 1.6685 0.7740 1.6597 0.8112 0.7817 0.8111 1.6939 0.8019 1.6725 0.7948 1.6694 0.8118 1.6818 0.7986 0.7916 1.6816 0.7916 0.8096 1.6579 0.8037 0.8030 1.6798 0.7915 0.8071 1.6930 0.8113 0.7919 1.6736 0.8014 0.8103 1.6881 0.7994 0.8078 1.6800 0.8099 0.8109 1.6836 0.8040 0.8189 1.6924 0.7903 0.8087 1.6644 0.8379 0.8245 1.6666 0.8113 0.8041 1.6545 0.8290 0.8184 1.6620 0.8082 0.8108 1.6740 0.8116 0.8149 3.6577 0.9836 0.9974 1.0077 1.8351 0.7957 0.7909 0.8203 0.7886 0.8082 1.6685 0.7740 1.6597 0.8112 0.7817 0.8111 1.6939 0.8019 1.6725 0.7948 1.6694 0.8118 1.6818 0.7986 0.7916 1.6816 0.7916 0.8096 1.6579 0.8037 0.8030 1.6798 0.7915 0.8071 1.6930 0.8113 0.7919 1.6736 0.8014 0.8103 1.6881 0.7994 0.8078 1.6800 0.8099 0.8109 1.6836 0.8040 0.8189 1.6924 0.7903 0.8087 1.6644 0.8379 0.8245 1.6666 0.8113 0.8041 1.6545 0.8290 0.8184 1.6620 0.8082 0.8108 1.6740 0.8116 0.8149 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.9083 0.8796 0.9020 0.8283 0.6186 0.1176 0.1059 0.1623 0.5524 0.2346 0.7035 0.1146 0.7863 0.6964 0.1087 0.5024 0.5492 0.2683 0.7034 0.2284 0.6790 0.1064 0.1312 0.6100 0.1052 0.1520 0.1878 0.7433 0.1770 0.6747 0.1017 0.5989 0.7872 0.1486 0.1966 0.7887 0.6132 0.1255 0.1920 0.6229 0.6556 0.1460 0.1758 0.1406 0.7881 0.6080 0.1961 0.6802 0.7889 0.1295 0.7534 0.6833 0.7386 0.7074 0.7747 0.7293 0.1414 0.6558 0.7469 0.7677 0.7009 0.7079 0.6382 0.1302 0.1171 0.6566 0.6819 0.1243 0.1368 0.6924 0.6866 0.6674 0.6706 0.6528 0.6970 0 1 0 2 0 3 0 4 4 5 4 21 4 57 5 28 6 10 6 46 7 18 7 25 8 16 9 20 9 22 10 11 10 14 11 61 12 13 12 14 12 15 13 31 15 20 16 17 16 51 16 65 17 34 18 19 18 54 20 21 20 42 22 23 22 24 22 56 23 37 25 26 25 27 25 39 27 58 28 29 28 30 28 47 29 49 30 31 31 32 31 33 33 40 34 35 34 36 35 52 37 38 37 39 40 41 40 42 43 44 43 45 43 62 46 47 46 48 49 50 49 51 52 53 52 54 52 59 53 64 55 56 55 57 55 60 55 63 58 59 58 60 61 62 61 63 64 65 64 66 -0.035880741 -1925.822700961654 -0.61777 0.27814 -0.33963 4.75056 -4.55769 0.19288 -18.88916 19.45872 0.56956 0.69061 1.75540 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 66 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H 1 2 2 2 3 4 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;11;19;17;21;13;23;26;29;32;35;38;41;44;47;50;53;56;59;62;65/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;;;;;;;/rA:67nB4FFFOHHHHHO3HOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s41;;s44;s44;;s47;s47;;s50;s50;;s53;s53;;s56;s56;;s59;s59;;s62;s62;;s65;s65;/rC:.0275,-.3911,1.861;-.6793,-1.5968,1.7383;-.8625,.5894,2.3406;1.0676,-.5796,2.7883;.5613,.054,.572;1.3831,-.4441,.3394;2.6082,-.0561,-3.039;-3.995,.2648,1.564;-.2533,-4.9121,-1.1067;1.2022,3.2483,.9012;2.7011,.9548,-3.1799;1.7345,1.3475,-3.3555;3.6994,1.9558,-1.0786;4.2198,1.3386,-.5366;3.1176,1.3748,-2.3396;3.0535,2.3413,-.4539;-.3702,-4.1502,-.5345;-1.2999,-4.2042,-.1778;-3.682,-.6405,1.7309;-2.84,-.5401,2.1847;1.8818,2.5517,.9169;1.3846,1.7172,.8423;-.4708,4.0435,.5596;-1.1657,3.8252,1.2471;-.5761,4.967,.3234;-4.2682,1.9649,.7976;-5.1669,2.3003,.786;-4.0308,1.7423,-.1439;2.695,-1.481,-.0591;2.4728,-2.2965,.4586;3.5056,-1.0735,.3112;4.6743,.1015,.8725;5.5853,-.1094,1.0853;4.2698,.5175,1.6849;-2.8777,-4.1108,.2417;-3.2242,-3.3156,-.211;-2.9838,-3.9217,1.1782;-2.2674,3.2363,2.2432;-1.8431,2.4707,2.6444;-3.0174,2.8682,1.7364;3.4193,1.2412,2.8693;2.7297,.6275,3.1495;2.9351,1.9375,2.3937;-1.4513,-.1427,-3.959;-2.2945,.2407,-3.6987;-1.2307,-.774,-3.2609;2.3517,-1.5132,-2.7071;2.6004,-1.6188,-1.7598;1.3986,-1.6678,-2.713;1.7514,-3.575,1.2743;1.3366,-3.1722,2.043;1.01,-3.8603,.7123;-3.2641,-1.5316,-.7489;-2.3155,-1.5398,-.9521;-3.3598,-1.2227,.1869;-.8122,1.913,-1.0919;-.7523,2.7561,-.5931;-.3745,1.2488,-.5294;-3.4513,1.1615,-1.5855;-3.5034,.199,-1.4329;-2.5116,1.4044,-1.4723;.4067,1.8051,-3.5168;-.2025,1.1274,-3.8844;.0119,1.997,-2.6397;-.5028,-1.6606,-1.6047;-.4021,-2.589,-1.2942;-.1714,-1.1084,-.8786; 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 1687 RIJ-ON(X) (HFX calculated with O(N)) on functions 1687 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 242 Dim 459 ENuc 3453.4723699126 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 1.951e-02 Time for diagonalization 0.058 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.118 sec Total time needed 0.177 sec 0 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;11;19;17;21;13;23;26;29;32;35;38;41;44;47;50;53;56;59;62;65/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;;;;;;;/rA:67nB4FFFOHHHHHO3HOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s41;;s44;s44;;s47;s47;;s50;s50;;s53;s53;;s56;s56;;s59;s59;;s62;s62;;s65;s65;/rC:.0275,-.3911,1.861;-.6793,-1.5968,1.7383;-.8625,.5894,2.3406;1.0676,-.5796,2.7883;.5613,.054,.572;1.3831,-.4441,.3394;2.6082,-.0561,-3.039;-3.995,.2648,1.564;-.2533,-4.9121,-1.1067;1.2022,3.2483,.9012;2.7011,.9548,-3.1799;1.7345,1.3475,-3.3555;3.6994,1.9558,-1.0786;4.2198,1.3386,-.5366;3.1176,1.3748,-2.3396;3.0535,2.3413,-.4539;-.3702,-4.1502,-.5345;-1.2999,-4.2042,-.1778;-3.682,-.6405,1.7309;-2.84,-.5401,2.1847;1.8818,2.5517,.9169;1.3846,1.7172,.8423;-.4708,4.0435,.5596;-1.1657,3.8252,1.2471;-.5761,4.967,.3234;-4.2682,1.9649,.7976;-5.1669,2.3003,.786;-4.0308,1.7423,-.1439;2.695,-1.481,-.0591;2.4728,-2.2965,.4586;3.5056,-1.0735,.3112;4.6743,.1015,.8725;5.5853,-.1094,1.0853;4.2698,.5175,1.6849;-2.8777,-4.1108,.2417;-3.2242,-3.3156,-.211;-2.9838,-3.9217,1.1782;-2.2674,3.2363,2.2432;-1.8431,2.4707,2.6444;-3.0174,2.8682,1.7364;3.4193,1.2412,2.8693;2.7297,.6275,3.1495;2.9351,1.9375,2.3937;-1.4513,-.1427,-3.959;-2.2945,.2407,-3.6987;-1.2307,-.774,-3.2609;2.3517,-1.5132,-2.7071;2.6004,-1.6188,-1.7598;1.3986,-1.6678,-2.713;1.7514,-3.575,1.2743;1.3366,-3.1722,2.043;1.01,-3.8603,.7123;-3.2641,-1.5316,-.7489;-2.3155,-1.5398,-.9521;-3.3598,-1.2227,.1869;-.8122,1.913,-1.0919;-.7523,2.7561,-.5931;-.3745,1.2488,-.5294;-3.4513,1.1615,-1.5855;-3.5034,.199,-1.4329;-2.5116,1.4044,-1.4723;.4067,1.8051,-3.5168;-.2025,1.1274,-3.8844;.0119,1.997,-2.6397;-.5028,-1.6606,-1.6047;-.4021,-2.589,-1.2942;-.1714,-1.1084,-.8786; -1926.03270998 3453.47236991 -5379.50507990 -9554.18102508 4174.67594519 -3840.12006426 1914.08735428 2.00624076 120.999764463548 120.999764463548 241.999528927095 -124.374773538122 -10.912648825092 -135.287422363214 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -681.6711 -681.5377 -681.4475 -531.3988 -531.1664 -531.0496 -530.9982 -530.9857 -530.9100 -530.9032 -530.8085 -530.7078 -530.6604 -530.6000 -530.5829 -530.5597 -530.5234 -530.5130 -530.4941 -530.4652 -530.4201 -530.4035 -530.3943 -530.3884 -191.9780 -35.5100 -34.2673 -34.1232 -31.9615 -31.3418 -31.2454 -31.0892 -31.0190 -30.9340 -30.8791 -30.8067 -30.7277 -30.7031 -30.6062 -30.5457 -30.4725 -30.4231 -30.3450 -30.3129 -30.2384 -30.1685 -30.1131 -29.9226 -29.7908 -17.4872 -17.3736 -17.3300 -17.1609 -17.1144 -17.0080 -16.9152 -16.8796 -16.7820 -16.6919 -16.6044 -16.5805 -16.5252 -16.4670 -16.4394 -16.3813 -16.3420 -16.3218 -16.3021 -16.2722 -16.2198 -16.2100 -15.8433 -15.1266 -15.0777 -14.3827 -14.0592 -13.8732 -13.7925 -13.6930 -13.5333 -13.3894 -13.2600 -13.0103 -13.0030 -12.8750 -12.7845 -12.7397 -12.6817 -12.5891 -12.4970 -12.3766 -12.2885 -12.2208 -12.1507 -12.0751 -12.0478 -11.7952 -11.7374 -11.7101 -11.4315 -11.2023 -10.9977 -10.8850 -10.8603 -10.8239 -10.7713 -10.7493 -10.6583 -10.5704 -10.5338 -10.4541 -10.4199 -10.4019 -10.3864 -10.3523 -10.2886 -10.2532 -10.2360 -10.2309 -10.1930 -10.1053 1.5060 2.4719 2.5438 3.0063 3.1800 3.6628 3.7820 4.1163 4.2253 4.3571 4.5624 4.6235 5.0970 5.3654 5.5805 5.6675 6.0733 6.5815 6.6338 7.0226 7.1038 7.3337 7.4112 7.5162 7.7544 7.8645 7.9285 8.1273 8.2785 8.4244 8.6090 8.6668 8.7166 8.8698 8.9251 9.0450 9.0768 9.1272 9.2884 9.4442 9.5172 9.6587 9.8222 10.0894 10.4857 11.0251 12.5946 13.8407 14.5828 15.4423 20.2786 20.3438 21.0286 21.5957 22.0243 22.2959 22.3430 22.4469 22.7287 22.7745 22.7987 23.0009 23.1448 23.2002 23.3934 23.5441 23.5885 23.6897 23.9439 23.9754 24.0869 24.2882 24.3447 24.5450 24.5607 24.8695 25.1213 25.1742 25.2963 25.4785 25.6060 25.7278 26.0431 26.1110 26.1539 26.2963 26.4527 26.5505 26.7916 26.8103 26.8726 27.0255 27.0748 27.2394 27.5796 27.6397 27.8229 27.9960 28.1237 28.1732 28.5505 28.7603 28.8300 29.0875 29.3889 29.5788 29.6085 29.7177 29.7389 29.8343 29.9891 30.2311 30.3965 30.4467 30.5809 30.8607 30.9023 31.0276 31.1569 31.4685 31.5325 31.5613 31.6741 31.8466 31.9274 32.0771 32.2162 32.4081 32.4792 32.6688 32.6895 32.7902 32.8939 32.9300 33.0072 33.2378 33.3742 33.4573 33.6049 33.7626 34.1404 34.5540 34.6300 34.8172 35.0508 35.3230 35.4409 35.5884 36.0824 36.3727 36.5083 36.6618 36.8498 36.8698 37.0164 37.2873 37.5515 37.7401 37.8743 38.1902 38.4560 38.6692 38.8935 39.4851 39.6827 40.1732 40.4135 41.2330 41.4400 41.6829 42.4823 42.5208 45.2360 46.0784 46.3088 46.4300 46.7311 46.8051 46.8497 47.1068 47.3394 47.4091 47.4697 47.5786 47.6351 47.6500 47.6794 47.7229 47.7675 47.8427 47.8568 47.8834 47.8954 47.8977 47.9136 47.9547 47.9861 48.0233 48.0830 48.1043 48.1271 48.1731 48.1868 48.2170 48.2508 48.2753 48.2924 48.3304 48.3534 48.3728 48.3924 48.4248 48.4648 48.4847 48.5384 48.5993 48.6186 48.7248 48.7700 48.7952 48.8832 49.0285 49.0605 49.1805 49.2907 49.4663 49.5082 49.5949 49.6897 49.8631 49.9908 50.1799 50.1962 50.6032 50.9670 51.1041 51.3451 51.6646 51.9215 52.0833 52.1647 52.5209 52.7297 52.8986 53.0416 53.2101 53.3007 53.4306 53.5809 53.7291 53.8050 54.0653 54.3146 54.4432 54.6531 54.7706 54.9684 55.0872 55.9626 56.4462 57.2912 58.2239 62.8821 66.0231 66.4329 66.4687 67.0128 67.1662 67.3874 67.5421 67.6358 67.8628 68.0291 68.2075 68.7540 68.7889 69.1850 69.3921 69.4225 69.5845 69.9601 70.2919 70.5848 70.7572 71.6265 71.9177 72.6281 72.9154 72.9504 73.2333 73.2863 73.7643 73.8150 73.9746 74.0468 74.2195 74.4929 74.7289 74.9241 75.0729 75.0877 75.2270 75.5086 75.5945 75.6302 75.9741 76.3064 78.6079 79.7467 84.6478 88.0298 88.9270 89.1501 270.7364 686.4318 687.8221 688.1731 688.9582 689.7670 690.0372 691.7442 692.1984 692.8158 693.0172 693.7271 694.0981 694.6484 694.8607 695.2167 695.6266 695.7481 696.2981 696.5844 697.3295 698.1748 891.3143 891.4521 899.6501 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H 0.706534 -0.414111 -0.410196 -0.403825 -0.822007 0.475289 0.488218 0.446181 0.439449 0.461335 -0.904254 0.498231 -0.902879 0.454412 0.495685 0.459620 -0.882271 0.473941 -0.878695 0.455702 -0.912044 0.455782 -0.892001 0.475038 0.437807 -0.885542 0.436763 0.466212 -0.939245 0.473007 0.468851 -0.888042 0.437564 0.467840 -0.859447 0.458716 0.437400 -0.881826 0.446866 0.458901 -0.873079 0.453883 0.454858 -0.856850 0.431624 0.446397 -0.881264 0.467290 0.434398 -0.864110 0.448760 0.455482 -0.905557 0.427989 0.451734 -0.921047 0.464101 0.462879 -0.903815 0.441690 0.449119 -0.909444 0.464003 0.459099 -0.911702 0.463262 0.451341 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H 4.2935 9.4141 9.4102 9.4038 8.8220 0.5247 0.5118 0.5538 0.5606 0.5387 8.9043 0.5018 8.9029 0.5456 0.5043 0.5404 8.8823 0.5261 8.8787 0.5443 8.9120 0.5442 8.8920 0.5250 0.5622 8.8855 0.5632 0.5338 8.9392 0.5270 0.5311 8.8880 0.5624 0.5322 8.8594 0.5413 0.5626 8.8818 0.5531 0.5411 8.8731 0.5461 0.5451 8.8569 0.5684 0.5536 8.8813 0.5327 0.5656 8.8641 0.5512 0.5445 8.9056 0.5720 0.5483 8.9210 0.5359 0.5371 8.9038 0.5583 0.5509 8.9094 0.5360 0.5409 8.9117 0.5367 0.5487 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7065 -0.4141 -0.4102 -0.4038 -0.8220 0.4753 0.4882 0.4462 0.4394 0.4613 -0.9043 0.4982 -0.9029 0.4544 0.4957 0.4596 -0.8823 0.4739 -0.8787 0.4557 -0.9120 0.4558 -0.8920 0.4750 0.4378 -0.8855 0.4368 0.4662 -0.9392 0.4730 0.4689 -0.8880 0.4376 0.4678 -0.8594 0.4587 0.4374 -0.8818 0.4469 0.4589 -0.8731 0.4539 0.4549 -0.8569 0.4316 0.4464 -0.8813 0.4673 0.4344 -0.8641 0.4488 0.4555 -0.9056 0.4280 0.4517 -0.9210 0.4641 0.4629 -0.9038 0.4417 0.4491 -0.9094 0.4640 0.4591 -0.9117 0.4633 0.4513 3.6581 0.9837 0.9974 1.0079 1.8349 0.7957 0.7908 0.8202 0.7886 0.8082 1.6686 0.7741 1.6597 0.8110 0.7817 0.8110 1.6939 0.8016 1.6729 0.7948 1.6696 0.8116 1.6816 0.7987 0.7916 1.6814 0.7916 0.8096 1.6577 0.8036 0.8033 1.6797 0.7915 0.8072 1.6925 0.8112 0.7918 1.6737 0.8015 0.8104 1.6882 0.7994 0.8077 1.6800 0.8100 0.8110 1.6837 0.8039 0.8188 1.6923 0.7903 0.8086 1.6643 0.8378 0.8246 1.6666 0.8113 0.8041 1.6545 0.8291 0.8184 1.6620 0.8083 0.8109 1.6739 0.8117 0.8150 3.6581 0.9837 0.9974 1.0079 1.8349 0.7957 0.7908 0.8202 0.7886 0.8082 1.6686 0.7741 1.6597 0.8110 0.7817 0.8110 1.6939 0.8016 1.6729 0.7948 1.6696 0.8116 1.6816 0.7987 0.7916 1.6814 0.7916 0.8096 1.6577 0.8036 0.8033 1.6797 0.7915 0.8072 1.6925 0.8112 0.7918 1.6737 0.8015 0.8104 1.6882 0.7994 0.8077 1.6800 0.8100 0.8110 1.6837 0.8039 0.8188 1.6923 0.7903 0.8086 1.6643 0.8378 0.8246 1.6666 0.8113 0.8041 1.6545 0.8291 0.8184 1.6620 0.8083 0.8109 1.6739 0.8117 0.8150 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.9083 0.8798 0.9026 0.8279 0.6185 0.1181 0.1061 0.1624 0.5524 0.2344 0.7035 0.1145 0.7863 0.6963 0.1087 0.5028 0.5488 0.2680 0.7036 0.2287 0.6786 0.1061 0.1315 0.6097 0.1054 0.1521 0.1878 0.7437 0.1772 0.6740 0.1021 0.5986 0.7872 0.1486 0.1970 0.7887 0.6131 0.1255 0.1921 0.6226 0.6554 0.1461 0.1760 0.1410 0.7881 0.6079 0.1962 0.6798 0.7889 0.1298 0.7528 0.6834 0.7391 0.7069 0.7747 0.7293 0.1414 0.6555 0.7474 0.7677 0.7007 0.7077 0.6380 0.1303 0.1173 0.6566 0.6818 0.1245 0.1367 0.6924 0.6864 0.6675 0.6708 0.6528 0.6975 0 1 0 2 0 3 0 4 4 5 4 21 4 57 5 28 6 10 6 46 7 18 7 25 8 16 9 20 9 22 10 11 10 14 11 61 12 13 12 14 12 15 13 31 15 20 16 17 16 51 16 65 17 34 18 19 18 54 20 21 20 42 22 23 22 24 22 56 23 37 25 26 25 27 25 39 27 58 28 29 28 30 28 47 29 49 30 31 31 32 31 33 33 40 34 35 34 36 35 52 37 38 37 39 40 41 40 42 43 44 43 45 43 62 46 47 46 48 49 50 49 51 52 53 52 54 52 59 53 64 55 56 55 57 55 60 55 63 58 59 58 60 61 62 61 63 64 65 64 66 -0.035881666 -1925.822700939743 -0.62154 0.27795 -0.34360 4.70306 -4.53131 0.17175 -18.89930 19.47191 0.57261 0.68952 1.75261 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 66 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H 1 2 2 2 3 4 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;11;19;17;21;13;23;26;29;32;35;38;41;44;47;50;53;56;59;62;65/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;;;;;;;/rA:67nB4FFFOHHHHHO3HOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s41;;s44;s44;;s47;s47;;s50;s50;;s53;s53;;s56;s56;;s59;s59;;s62;s62;;s65;s65;/rC:.0277,-.3892,1.8623;-.6808,-1.594,1.7406;-.8613,.5916,2.3429;1.0684,-.5784,2.7886;.5604,.0558,.5726;1.3822,-.4423,.3392;2.6111,-.0562,-3.0378;-3.9951,.2628,1.5649;-.2534,-4.9105,-1.1061;1.2029,3.2474,.9005;2.7028,.9546,-3.1801;1.736,1.3454,-3.3571;3.6991,1.9567,-1.0789;4.2194,1.3388,-.5379;3.1174,1.3762,-2.3394;3.0524,2.3405,-.4536;-.3715,-4.1497,-.5328;-1.3022,-4.2045,-.1789;-3.6843,-.6435,1.7309;-2.8423,-.5461,2.1855;1.882,2.5502,.9171;1.3841,1.716,.8408;-.4701,4.0426,.5592;-1.1649,3.8242,1.2469;-.5753,4.9662,.3236;-4.2676,1.9632,.7991;-5.1658,2.2996,.788;-4.0304,1.7415,-.1427;2.6939,-1.4797,-.0579;2.4714,-2.2956,.4592;3.5045,-1.0724,.3128;4.6749,.1013,.8723;5.5855,-.1113,1.0847;4.2717,.5192,1.6843;-2.8801,-4.112,.239;-3.2221,-3.3146,-.2125;-2.9907,-3.927,1.1752;-2.2654,3.2354,2.2429;-1.8403,2.4701,2.6438;-3.0162,2.8666,1.7378;3.4207,1.243,2.8682;2.7316,.63,3.1509;2.9355,1.9384,2.3921;-1.453,-.1428,-3.9587;-2.2952,.2412,-3.6974;-1.2313,-.7735,-3.2603;2.3553,-1.5137,-2.7072;2.6016,-1.6161,-1.7585;1.4022,-1.668,-2.7156;1.7498,-3.5734,1.2748;1.3349,-3.1695,2.0423;1.0086,-3.8573,.7119;-3.2648,-1.5324,-.7492;-2.3161,-1.5386,-.9534;-3.3604,-1.2224,.1863;-.812,1.9127,-1.0929;-.7537,2.7555,-.5933;-.3751,1.2484,-.5297;-3.4514,1.1622,-1.5848;-3.5031,.1996,-1.4319;-2.5116,1.4053,-1.4717;.4074,1.8034,-3.5178;-.2018,1.1255,-3.8849;.0129,1.9955,-2.6407;-.5038,-1.6612,-1.6048;-.4011,-2.5886,-1.2927;-.1712,-1.1072,-.8807; 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 1687 RIJ-ON(X) (HFX calculated with O(N)) on functions 1687 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 242 Dim 459 ENuc 3453.3532303116 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 1.953e-02 Time for diagonalization 0.057 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.055 sec Total time needed 0.113 sec 0 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;11;19;17;21;13;23;26;29;32;35;38;41;44;47;50;53;56;59;62;65/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;;;;;;;/rA:67nB4FFFOHHHHHO3HOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s41;;s44;s44;;s47;s47;;s50;s50;;s53;s53;;s56;s56;;s59;s59;;s62;s62;;s65;s65;/rC:.0277,-.3892,1.8623;-.6808,-1.594,1.7406;-.8613,.5916,2.3429;1.0684,-.5784,2.7886;.5604,.0558,.5726;1.3822,-.4423,.3392;2.6111,-.0562,-3.0378;-3.9951,.2628,1.5649;-.2534,-4.9105,-1.1061;1.2029,3.2474,.9005;2.7028,.9546,-3.1801;1.736,1.3454,-3.3571;3.6991,1.9567,-1.0789;4.2194,1.3388,-.5379;3.1174,1.3762,-2.3394;3.0524,2.3405,-.4536;-.3715,-4.1497,-.5328;-1.3022,-4.2045,-.1789;-3.6843,-.6435,1.7309;-2.8423,-.5461,2.1855;1.882,2.5502,.9171;1.3841,1.716,.8408;-.4701,4.0426,.5592;-1.1649,3.8242,1.2469;-.5753,4.9662,.3236;-4.2676,1.9632,.7991;-5.1658,2.2996,.788;-4.0304,1.7415,-.1427;2.6939,-1.4797,-.0579;2.4714,-2.2956,.4592;3.5045,-1.0724,.3128;4.6749,.1013,.8723;5.5855,-.1113,1.0847;4.2717,.5192,1.6843;-2.8801,-4.112,.239;-3.2221,-3.3146,-.2125;-2.9907,-3.927,1.1752;-2.2654,3.2354,2.2429;-1.8403,2.4701,2.6438;-3.0162,2.8666,1.7378;3.4207,1.243,2.8682;2.7316,.63,3.1509;2.9355,1.9384,2.3921;-1.453,-.1428,-3.9587;-2.2952,.2412,-3.6974;-1.2313,-.7735,-3.2603;2.3553,-1.5137,-2.7072;2.6016,-1.6161,-1.7585;1.4022,-1.668,-2.7156;1.7498,-3.5734,1.2748;1.3349,-3.1695,2.0423;1.0086,-3.8573,.7119;-3.2648,-1.5324,-.7492;-2.3161,-1.5386,-.9534;-3.3604,-1.2224,.1863;-.812,1.9127,-1.0929;-.7537,2.7555,-.5933;-.3751,1.2484,-.5297;-3.4514,1.1622,-1.5848;-3.5031,.1996,-1.4319;-2.5116,1.4053,-1.4717;.4074,1.8034,-3.5178;-.2018,1.1255,-3.8849;.0129,1.9955,-2.6407;-.5038,-1.6612,-1.6048;-.4011,-2.5886,-1.2927;-.1712,-1.1072,-.8807; -1926.03267987 3453.35323031 -5379.38591018 -9553.92734391 4174.54143373 -3840.12197041 1914.08929054 2.00623972 120.999761638267 120.999761638267 241.999523276534 -124.375014710869 -10.912707289708 -135.287722000577 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -681.6680 -681.5375 -681.4469 -531.4045 -531.1674 -531.0531 -530.9964 -530.9863 -530.9110 -530.9051 -530.8011 -530.7089 -530.6710 -530.6044 -530.5825 -530.5599 -530.5288 -530.5108 -530.4931 -530.4662 -530.4248 -530.4059 -530.3983 -530.3911 -191.9782 -35.5096 -34.2658 -34.1224 -31.9674 -31.3444 -31.2463 -31.0903 -31.0202 -30.9366 -30.8813 -30.8104 -30.7296 -30.7051 -30.6082 -30.5492 -30.4739 -30.4255 -30.3462 -30.3141 -30.2405 -30.1708 -30.1145 -29.9241 -29.7925 -17.4912 -17.3746 -17.3339 -17.1623 -17.1152 -17.0099 -16.9166 -16.8821 -16.7841 -16.6945 -16.6068 -16.5835 -16.5302 -16.4691 -16.4386 -16.3837 -16.3452 -16.3240 -16.3045 -16.2733 -16.2214 -16.2106 -15.8440 -15.1258 -15.0775 -14.3851 -14.0614 -13.8750 -13.7944 -13.6942 -13.5346 -13.3909 -13.2627 -13.0120 -13.0032 -12.8754 -12.7859 -12.7405 -12.6821 -12.5915 -12.4987 -12.3777 -12.2901 -12.2214 -12.1512 -12.0766 -12.0495 -11.7968 -11.7388 -11.7097 -11.4304 -11.2042 -10.9992 -10.8844 -10.8632 -10.8250 -10.7731 -10.7509 -10.6565 -10.5721 -10.5398 -10.4583 -10.4216 -10.4022 -10.3887 -10.3545 -10.2891 -10.2554 -10.2374 -10.2328 -10.1952 -10.1089 1.5031 2.4730 2.5422 3.0058 3.1799 3.6650 3.7818 4.1123 4.2275 4.3593 4.5620 4.6218 5.0933 5.3620 5.5782 5.6669 6.0674 6.5824 6.6336 7.0218 7.1032 7.3391 7.4126 7.5168 7.7570 7.8633 7.9264 8.1263 8.2809 8.4253 8.6073 8.6631 8.7165 8.8679 8.9244 9.0437 9.0758 9.1283 9.2915 9.4452 9.5180 9.6609 9.8230 10.0834 10.4804 11.0169 12.5918 13.8384 14.5809 15.4423 20.2758 20.3400 21.0270 21.5936 22.0222 22.2963 22.3409 22.4472 22.7274 22.7748 22.7964 23.0024 23.1455 23.1990 23.3899 23.5425 23.5877 23.6869 23.9412 23.9749 24.0887 24.2855 24.3430 24.5424 24.5603 24.8677 25.1213 25.1712 25.2975 25.4774 25.6045 25.7303 26.0387 26.1096 26.1537 26.2964 26.4531 26.5477 26.7918 26.8086 26.8733 27.0259 27.0742 27.2401 27.5794 27.6428 27.8235 27.9949 28.1221 28.1709 28.5469 28.7609 28.8312 29.0900 29.3890 29.5788 29.6059 29.7187 29.7393 29.8343 29.9871 30.2258 30.3987 30.4486 30.5779 30.8636 30.9002 31.0281 31.1547 31.4667 31.5303 31.5634 31.6708 31.8483 31.9277 32.0755 32.2152 32.4098 32.4809 32.6679 32.6871 32.7906 32.8909 32.9304 33.0055 33.2373 33.3667 33.4569 33.6016 33.7645 34.1387 34.5542 34.6328 34.8200 35.0482 35.3247 35.4393 35.5910 36.0866 36.3731 36.5080 36.6613 36.8490 36.8672 37.0173 37.2864 37.5565 37.7395 37.8753 38.1848 38.4623 38.6730 38.8956 39.4936 39.6757 40.1750 40.4146 41.2336 41.4390 41.6735 42.4758 42.5211 45.2299 46.0785 46.3095 46.4364 46.7309 46.8031 46.8448 47.1051 47.3397 47.4081 47.4688 47.5775 47.6335 47.6490 47.6785 47.7210 47.7666 47.8410 47.8555 47.8818 47.8933 47.8951 47.9123 47.9519 47.9849 48.0236 48.0804 48.1021 48.1249 48.1712 48.1839 48.2132 48.2478 48.2743 48.2927 48.3295 48.3502 48.3717 48.3902 48.4221 48.4633 48.4826 48.5370 48.5977 48.6175 48.7188 48.7693 48.7967 48.8824 49.0256 49.0605 49.1840 49.2937 49.4652 49.5021 49.5937 49.6840 49.8606 49.9866 50.1735 50.1882 50.6000 50.9625 51.0990 51.3421 51.6626 51.9213 52.0807 52.1609 52.5230 52.7238 52.8958 53.0412 53.2085 53.2984 53.4268 53.5764 53.7242 53.8033 54.0654 54.3118 54.4422 54.6502 54.7680 54.9613 55.0865 55.9666 56.4361 57.2830 58.2182 62.8818 66.0262 66.4368 66.5172 67.0148 67.1660 67.3973 67.5445 67.6362 67.8635 68.0330 68.2051 68.7563 68.7933 69.1853 69.3973 69.4269 69.5896 69.9601 70.2887 70.5895 70.7452 71.6241 71.9170 72.6651 72.9179 72.9514 73.2509 73.2815 73.7656 73.8155 73.9745 74.0474 74.2234 74.4915 74.7234 74.9216 75.0740 75.0847 75.2230 75.5190 75.5991 75.6241 75.9893 76.3036 78.6060 79.7343 84.6472 88.0238 88.9272 89.1570 270.7380 686.4327 687.8237 688.1788 688.9585 689.7699 690.0398 691.7557 692.1969 692.8221 693.0217 693.7252 694.0987 694.6525 694.8641 695.2183 695.6255 695.7570 696.2993 696.5856 697.3292 698.1723 891.3209 891.4504 899.6476 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H 0.706485 -0.414094 -0.410048 -0.403796 -0.822064 0.475205 0.488077 0.446256 0.439447 0.461388 -0.904136 0.498151 -0.902790 0.454384 0.495654 0.459656 -0.882335 0.474033 -0.878503 0.455662 -0.912167 0.455920 -0.892054 0.475067 0.437775 -0.885540 0.436783 0.466183 -0.939350 0.473030 0.468928 -0.888097 0.437579 0.467908 -0.859664 0.458764 0.437394 -0.881983 0.447039 0.458851 -0.873145 0.453823 0.454991 -0.856846 0.431642 0.446318 -0.880977 0.467304 0.434261 -0.864191 0.448858 0.455556 -0.905467 0.428024 0.451707 -0.921088 0.464099 0.462844 -0.903714 0.441570 0.449097 -0.909416 0.463917 0.459058 -0.911556 0.463281 0.451054 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H 4.2935 9.4141 9.4100 9.4038 8.8221 0.5248 0.5119 0.5537 0.5606 0.5386 8.9041 0.5018 8.9028 0.5456 0.5043 0.5403 8.8823 0.5260 8.8785 0.5443 8.9122 0.5441 8.8921 0.5249 0.5622 8.8855 0.5632 0.5338 8.9394 0.5270 0.5311 8.8881 0.5624 0.5321 8.8597 0.5412 0.5626 8.8820 0.5530 0.5411 8.8731 0.5462 0.5450 8.8568 0.5684 0.5537 8.8810 0.5327 0.5657 8.8642 0.5511 0.5444 8.9055 0.5720 0.5483 8.9211 0.5359 0.5372 8.9037 0.5584 0.5509 8.9094 0.5361 0.5409 8.9116 0.5367 0.5489 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7065 -0.4141 -0.4100 -0.4038 -0.8221 0.4752 0.4881 0.4463 0.4394 0.4614 -0.9041 0.4982 -0.9028 0.4544 0.4957 0.4597 -0.8823 0.4740 -0.8785 0.4557 -0.9122 0.4559 -0.8921 0.4751 0.4378 -0.8855 0.4368 0.4662 -0.9394 0.4730 0.4689 -0.8881 0.4376 0.4679 -0.8597 0.4588 0.4374 -0.8820 0.4470 0.4589 -0.8731 0.4538 0.4550 -0.8568 0.4316 0.4463 -0.8810 0.4673 0.4343 -0.8642 0.4489 0.4556 -0.9055 0.4280 0.4517 -0.9211 0.4641 0.4628 -0.9037 0.4416 0.4491 -0.9094 0.4639 0.4591 -0.9116 0.4633 0.4511 3.6582 0.9838 0.9975 1.0079 1.8349 0.7958 0.7909 0.8201 0.7886 0.8081 1.6686 0.7743 1.6599 0.8110 0.7817 0.8110 1.6938 0.8015 1.6731 0.7947 1.6697 0.8115 1.6815 0.7986 0.7917 1.6814 0.7916 0.8096 1.6576 0.8036 0.8032 1.6796 0.7915 0.8071 1.6922 0.8112 0.7918 1.6736 0.8014 0.8105 1.6881 0.7994 0.8076 1.6800 0.8100 0.8110 1.6839 0.8039 0.8188 1.6924 0.7903 0.8086 1.6644 0.8378 0.8246 1.6666 0.8113 0.8041 1.6546 0.8292 0.8185 1.6620 0.8083 0.8109 1.6739 0.8117 0.8152 3.6582 0.9838 0.9975 1.0079 1.8349 0.7958 0.7909 0.8201 0.7886 0.8081 1.6686 0.7743 1.6599 0.8110 0.7817 0.8110 1.6938 0.8015 1.6731 0.7947 1.6697 0.8115 1.6815 0.7986 0.7917 1.6814 0.7916 0.8096 1.6576 0.8036 0.8032 1.6796 0.7915 0.8071 1.6922 0.8112 0.7918 1.6736 0.8014 0.8105 1.6881 0.7994 0.8076 1.6800 0.8100 0.8110 1.6839 0.8039 0.8188 1.6924 0.7903 0.8086 1.6644 0.8378 0.8246 1.6666 0.8113 0.8041 1.6546 0.8292 0.8185 1.6620 0.8083 0.8109 1.6739 0.8117 0.8152 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.9081 0.8803 0.9028 0.8275 0.6184 0.1185 0.1062 0.1625 0.5524 0.2346 0.7034 0.1145 0.7863 0.6963 0.1087 0.5032 0.5485 0.2678 0.7037 0.2290 0.6782 0.1060 0.1318 0.6095 0.1055 0.1522 0.1880 0.7440 0.1773 0.6734 0.1023 0.5984 0.7872 0.1487 0.1971 0.7887 0.6131 0.1254 0.1921 0.6223 0.6552 0.1464 0.1763 0.1412 0.7881 0.6078 0.1962 0.6794 0.7890 0.1303 0.7524 0.6835 0.7394 0.7066 0.7746 0.7293 0.1414 0.6552 0.7479 0.7676 0.7005 0.7075 0.6379 0.1302 0.1174 0.6566 0.6817 0.1247 0.1366 0.6925 0.6863 0.6676 0.6709 0.6527 0.6980 0 1 0 2 0 3 0 4 4 5 4 21 4 57 5 28 6 10 6 46 7 18 7 25 8 16 9 20 9 22 10 11 10 14 11 61 12 13 12 14 12 15 13 31 15 20 16 17 16 51 16 65 17 34 18 19 18 54 20 21 20 42 22 23 22 24 22 56 23 37 25 26 25 27 25 39 27 58 28 29 28 30 28 47 29 49 30 31 31 32 31 33 33 40 34 35 34 36 35 52 37 38 37 39 40 41 40 42 43 44 43 45 43 62 46 47 46 48 49 50 49 51 52 53 52 54 52 59 53 64 55 56 55 57 55 60 55 63 58 59 58 60 61 62 61 63 64 65 64 66 -0.035881031 -1925.822693544093 -0.61934 0.28035 -0.33899 4.68802 -4.51447 0.17355 -18.91711 19.48736 0.57024 0.68572 1.74297 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 66 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H 1 2 2 2 3 4 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;11;19;17;21;13;23;26;29;32;35;38;41;44;47;50;53;56;59;62;65/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;;;;;;;/rA:67nB4FFFOHHHHHO3HOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s41;;s44;s44;;s47;s47;;s50;s50;;s53;s53;;s56;s56;;s59;s59;;s62;s62;;s65;s65;/rC:.0276,-.3874,1.8636;-.6816,-1.5921,1.7427;-.861,.5933,2.3448;1.0692,-.577,2.7888;.5596,.0574,.5735;1.3818,-.4406,.3401;2.6126,-.0562,-3.0385;-3.9948,.2608,1.5658;-.2543,-4.9094,-1.1046;1.203,3.2463,.8997;2.7045,.9547,-3.1804;1.738,1.3456,-3.3565;3.6987,1.9576,-1.0793;4.2201,1.3403,-.5388;3.1195,1.3758,-2.3394;3.0516,2.3405,-.4535;-.3731,-4.1482,-.5318;-1.3038,-4.2036,-.1784;-3.6854,-.6464,1.7304;-2.844,-.5516,2.1865;1.8821,2.5491,.9159;1.3839,1.7147,.8416;-.4694,4.0418,.5587;-1.1638,3.8235,1.2468;-.5747,4.9655,.3235;-4.2668,1.9615,.8013;-5.1649,2.2982,.7908;-4.0302,1.7407,-.1408;2.6929,-1.4778,-.0574;2.4698,-2.2938,.4596;3.5037,-1.0709,.3136;4.6752,.1018,.8716;5.5853,-.1129,1.0841;4.2725,.5193,1.6843;-2.8834,-4.1131,.2342;-3.2238,-3.3139,-.2149;-2.9971,-3.9325,1.1704;-2.2635,3.2348,2.2429;-1.8378,2.4696,2.6436;-3.0146,2.8655,1.7386;3.4227,1.2459,2.8672;2.7343,.6332,3.152;2.9363,1.9398,2.3899;-1.4538,-.1429,-3.9581;-2.2957,.2415,-3.6967;-1.2327,-.7742,-3.2601;2.3586,-1.5137,-2.7066;2.6025,-1.6157,-1.7568;1.4057,-1.6693,-2.7178;1.7473,-3.5709,1.2748;1.3334,-3.1666,2.0422;1.0053,-3.855,.7129;-3.2643,-1.5331,-.7504;-2.3151,-1.5392,-.953;-3.3614,-1.2262,.1861;-.8121,1.9123,-1.0934;-.7531,2.7557,-.5948;-.3756,1.2484,-.5296;-3.4515,1.1629,-1.5836;-3.5033,.2002,-1.4316;-2.5115,1.4055,-1.4712;.408,1.8018,-3.5187;-.2012,1.1241,-3.886;.0127,1.9946,-2.6421;-.5024,-1.6601,-1.6054;-.403,-2.5878,-1.2928;-.1715,-1.1069,-.8801; 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 1687 RIJ-ON(X) (HFX calculated with O(N)) on functions 1687 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 242 Dim 459 ENuc 3453.3789532688 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 1.952e-02 Time for diagonalization 0.057 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.100 sec Total time needed 0.158 sec 0 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;11;19;17;21;13;23;26;29;32;35;38;41;44;47;50;53;56;59;62;65/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;;;;;;;/rA:67nB4FFFOHHHHHO3HOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s41;;s44;s44;;s47;s47;;s50;s50;;s53;s53;;s56;s56;;s59;s59;;s62;s62;;s65;s65;/rC:.0276,-.3874,1.8636;-.6816,-1.5921,1.7427;-.861,.5933,2.3448;1.0692,-.577,2.7888;.5596,.0574,.5735;1.3818,-.4406,.3401;2.6126,-.0562,-3.0385;-3.9948,.2608,1.5658;-.2543,-4.9094,-1.1046;1.203,3.2463,.8997;2.7045,.9547,-3.1804;1.738,1.3456,-3.3565;3.6987,1.9576,-1.0793;4.2201,1.3403,-.5388;3.1195,1.3758,-2.3394;3.0516,2.3405,-.4535;-.3731,-4.1482,-.5318;-1.3038,-4.2036,-.1784;-3.6854,-.6464,1.7304;-2.844,-.5516,2.1865;1.8821,2.5491,.9159;1.3839,1.7147,.8416;-.4694,4.0418,.5587;-1.1638,3.8235,1.2468;-.5747,4.9655,.3235;-4.2668,1.9615,.8013;-5.1649,2.2982,.7908;-4.0302,1.7407,-.1408;2.6929,-1.4778,-.0574;2.4698,-2.2938,.4596;3.5037,-1.0709,.3136;4.6752,.1018,.8716;5.5853,-.1129,1.0841;4.2725,.5193,1.6843;-2.8834,-4.1131,.2342;-3.2238,-3.3139,-.2149;-2.9971,-3.9325,1.1704;-2.2635,3.2348,2.2429;-1.8378,2.4696,2.6436;-3.0146,2.8655,1.7386;3.4227,1.2459,2.8672;2.7343,.6332,3.152;2.9363,1.9398,2.3899;-1.4538,-.1429,-3.9581;-2.2957,.2415,-3.6967;-1.2327,-.7742,-3.2601;2.3586,-1.5137,-2.7066;2.6025,-1.6157,-1.7568;1.4057,-1.6693,-2.7178;1.7473,-3.5709,1.2748;1.3334,-3.1666,2.0422;1.0053,-3.855,.7129;-3.2643,-1.5331,-.7504;-2.3151,-1.5392,-.953;-3.3614,-1.2262,.1861;-.8121,1.9123,-1.0934;-.7531,2.7557,-.5948;-.3756,1.2484,-.5296;-3.4515,1.1629,-1.5836;-3.5033,.2002,-1.4316;-2.5115,1.4055,-1.4712;.408,1.8018,-3.5187;-.2012,1.1241,-3.886;.0127,1.9946,-2.6421;-.5024,-1.6601,-1.6054;-.403,-2.5878,-1.2928;-.1715,-1.1069,-.8801; -1926.03269634 3453.37895327 -5379.41164961 -9553.98958153 4174.57793192 -3840.12310571 1914.09040937 2.00623914 120.999757052286 120.999757052286 241.999514104573 -124.375232644285 -10.912786415110 -135.288019059395 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -681.6663 -681.5368 -681.4470 -531.4030 -531.1700 -531.0509 -530.9928 -530.9847 -530.9111 -530.8998 -530.8019 -530.7080 -530.6679 -530.6056 -530.5796 -530.5553 -530.5275 -530.5118 -530.4920 -530.4598 -530.4248 -530.4089 -530.3952 -530.3913 -191.9775 -35.5091 -34.2652 -34.1218 -31.9657 -31.3470 -31.2438 -31.0902 -31.0186 -30.9358 -30.8780 -30.8096 -30.7317 -30.7047 -30.6061 -30.5477 -30.4739 -30.4244 -30.3438 -30.3122 -30.2391 -30.1675 -30.1132 -29.9238 -29.7905 -17.4896 -17.3734 -17.3315 -17.1621 -17.1128 -17.0095 -16.9147 -16.8807 -16.7829 -16.6938 -16.6053 -16.5877 -16.5267 -16.4704 -16.4353 -16.3828 -16.3465 -16.3234 -16.3033 -16.2694 -16.2210 -16.2093 -15.8435 -15.1250 -15.0768 -14.3839 -14.0631 -13.8732 -13.7943 -13.6929 -13.5333 -13.3895 -13.2616 -13.0117 -13.0032 -12.8752 -12.7845 -12.7411 -12.6821 -12.5904 -12.4981 -12.3763 -12.2891 -12.2197 -12.1495 -12.0752 -12.0470 -11.7959 -11.7378 -11.7075 -11.4302 -11.2029 -11.0006 -10.8816 -10.8625 -10.8233 -10.7696 -10.7504 -10.6592 -10.5705 -10.5376 -10.4567 -10.4194 -10.3989 -10.3862 -10.3519 -10.2889 -10.2549 -10.2369 -10.2329 -10.1933 -10.1081 1.5054 2.4745 2.5438 3.0085 3.1816 3.6654 3.7826 4.1134 4.2307 4.3618 4.5650 4.6227 5.0925 5.3619 5.5795 5.6680 6.0666 6.5844 6.6362 7.0230 7.1049 7.3428 7.4153 7.5181 7.7595 7.8662 7.9280 8.1276 8.2826 8.4253 8.6103 8.6647 8.7177 8.8703 8.9266 9.0452 9.0796 9.1306 9.2912 9.4460 9.5197 9.6613 9.8248 10.0864 10.4834 11.0182 12.5898 13.8399 14.5819 15.4432 20.2769 20.3423 21.0265 21.5921 22.0205 22.2980 22.3419 22.4432 22.7273 22.7766 22.7977 23.0044 23.1465 23.1984 23.3899 23.5450 23.5882 23.6867 23.9409 23.9742 24.0895 24.2863 24.3417 24.5421 24.5636 24.8699 25.1242 25.1719 25.2985 25.4777 25.6042 25.7312 26.0404 26.1110 26.1567 26.2985 26.4523 26.5481 26.7928 26.8098 26.8759 27.0279 27.0740 27.2404 27.5796 27.6461 27.8251 27.9948 28.1219 28.1705 28.5463 28.7650 28.8341 29.0940 29.3908 29.5811 29.6069 29.7146 29.7434 29.8358 29.9878 30.2279 30.4041 30.4508 30.5807 30.8690 30.8999 31.0278 31.1538 31.4665 31.5314 31.5686 31.6703 31.8524 31.9305 32.0748 32.2157 32.4155 32.4838 32.6704 32.6884 32.7931 32.8941 32.9319 33.0073 33.2376 33.3588 33.4599 33.6016 33.7665 34.1381 34.5553 34.6347 34.8266 35.0482 35.3282 35.4407 35.5944 36.0869 36.3776 36.5052 36.6609 36.8465 36.8691 37.0152 37.2848 37.5618 37.7395 37.8753 38.1813 38.4648 38.6767 38.9008 39.4923 39.6685 40.1743 40.4180 41.2364 41.4357 41.6658 42.4722 42.5203 45.2296 46.0755 46.3077 46.4399 46.7339 46.8031 46.8462 47.1055 47.3398 47.4072 47.4693 47.5788 47.6350 47.6494 47.6778 47.7226 47.7680 47.8420 47.8573 47.8833 47.8956 47.8977 47.9144 47.9527 47.9863 48.0235 48.0818 48.1036 48.1259 48.1699 48.1851 48.2161 48.2484 48.2775 48.2926 48.3321 48.3513 48.3702 48.3919 48.4241 48.4658 48.4846 48.5382 48.5990 48.6182 48.7183 48.7691 48.7976 48.8853 49.0262 49.0633 49.1845 49.2955 49.4627 49.5010 49.5913 49.6860 49.8631 49.9888 50.1749 50.1874 50.5994 50.9658 51.0952 51.3436 51.6618 51.9256 52.0826 52.1606 52.5251 52.7223 52.8983 53.0435 53.2104 53.2993 53.4285 53.5741 53.7232 53.8037 54.0635 54.3101 54.4405 54.6487 54.7668 54.9569 55.0786 55.9707 56.4294 57.2828 58.2128 62.8790 66.0316 66.4385 66.5480 67.0215 67.1654 67.4078 67.5491 67.6443 67.8684 68.0402 68.2083 68.7590 68.7867 69.1892 69.4034 69.4343 69.5931 69.9627 70.2930 70.5895 70.7377 71.6220 71.9211 72.6779 72.9171 72.9502 73.2567 73.2745 73.7638 73.8149 73.9817 74.0519 74.2333 74.5042 74.7302 74.9241 75.0771 75.0857 75.2258 75.5128 75.6004 75.6174 76.0023 76.3083 78.6150 79.7328 84.6469 88.0243 88.9223 89.1618 270.7392 686.4335 687.8266 688.1829 688.9609 689.7737 690.0398 691.7613 692.1968 692.8257 693.0283 693.7255 694.1004 694.6512 694.8686 695.2186 695.6260 695.7673 696.3023 696.5800 697.3346 698.1749 891.3267 891.4503 899.6501 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H 0.706469 -0.414196 -0.409874 -0.403884 -0.822178 0.475276 0.488065 0.446373 0.439498 0.461425 -0.904071 0.498137 -0.902868 0.454401 0.495717 0.459826 -0.882285 0.473988 -0.878531 0.455670 -0.912390 0.456156 -0.892070 0.475081 0.437727 -0.885499 0.436748 0.466209 -0.939345 0.473069 0.468910 -0.888064 0.437560 0.467881 -0.859787 0.458777 0.437303 -0.882133 0.447155 0.458844 -0.873046 0.453676 0.455034 -0.856924 0.431606 0.446348 -0.880971 0.467363 0.434287 -0.864305 0.448892 0.455603 -0.905400 0.427870 0.451794 -0.921121 0.464083 0.462876 -0.903747 0.441591 0.449168 -0.909493 0.463943 0.459017 -0.911527 0.463212 0.451079 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H 4.2935 9.4142 9.4099 9.4039 8.8222 0.5247 0.5119 0.5536 0.5605 0.5386 8.9041 0.5019 8.9029 0.5456 0.5043 0.5402 8.8823 0.5260 8.8785 0.5443 8.9124 0.5438 8.8921 0.5249 0.5623 8.8855 0.5633 0.5338 8.9393 0.5269 0.5311 8.8881 0.5624 0.5321 8.8598 0.5412 0.5627 8.8821 0.5528 0.5412 8.8730 0.5463 0.5450 8.8569 0.5684 0.5537 8.8810 0.5326 0.5657 8.8643 0.5511 0.5444 8.9054 0.5721 0.5482 8.9211 0.5359 0.5371 8.9037 0.5584 0.5508 8.9095 0.5361 0.5410 8.9115 0.5368 0.5489 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7065 -0.4142 -0.4099 -0.4039 -0.8222 0.4753 0.4881 0.4464 0.4395 0.4614 -0.9041 0.4981 -0.9029 0.4544 0.4957 0.4598 -0.8823 0.4740 -0.8785 0.4557 -0.9124 0.4562 -0.8921 0.4751 0.4377 -0.8855 0.4367 0.4662 -0.9393 0.4731 0.4689 -0.8881 0.4376 0.4679 -0.8598 0.4588 0.4373 -0.8821 0.4472 0.4588 -0.8730 0.4537 0.4550 -0.8569 0.4316 0.4463 -0.8810 0.4674 0.4343 -0.8643 0.4489 0.4556 -0.9054 0.4279 0.4518 -0.9211 0.4641 0.4629 -0.9037 0.4416 0.4492 -0.9095 0.4639 0.4590 -0.9115 0.4632 0.4511 3.6582 0.9837 0.9977 1.0077 1.8348 0.7957 0.7909 0.8200 0.7885 0.8081 1.6688 0.7744 1.6599 0.8109 0.7816 0.8109 1.6940 0.8016 1.6731 0.7946 1.6696 0.8113 1.6815 0.7986 0.7917 1.6815 0.7916 0.8096 1.6577 0.8035 0.8033 1.6797 0.7915 0.8071 1.6920 0.8113 0.7919 1.6735 0.8014 0.8105 1.6882 0.7994 0.8076 1.6798 0.8100 0.8110 1.6840 0.8038 0.8186 1.6923 0.7902 0.8086 1.6645 0.8379 0.8245 1.6666 0.8113 0.8041 1.6546 0.8291 0.8185 1.6619 0.8083 0.8109 1.6737 0.8117 0.8151 3.6582 0.9837 0.9977 1.0077 1.8348 0.7957 0.7909 0.8200 0.7885 0.8081 1.6688 0.7744 1.6599 0.8109 0.7816 0.8109 1.6940 0.8016 1.6731 0.7946 1.6696 0.8113 1.6815 0.7986 0.7917 1.6815 0.7916 0.8096 1.6577 0.8035 0.8033 1.6797 0.7915 0.8071 1.6920 0.8113 0.7919 1.6735 0.8014 0.8105 1.6882 0.7994 0.8076 1.6798 0.8100 0.8110 1.6840 0.8038 0.8186 1.6923 0.7902 0.8086 1.6645 0.8379 0.8245 1.6666 0.8113 0.8041 1.6546 0.8291 0.8185 1.6619 0.8083 0.8109 1.6737 0.8117 0.8151 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.9078 0.8807 0.9028 0.8273 0.6183 0.1190 0.1063 0.1626 0.5523 0.2347 0.7033 0.1146 0.7863 0.6961 0.1088 0.5036 0.5482 0.2674 0.7039 0.2292 0.6779 0.1058 0.1320 0.6096 0.1056 0.1522 0.1880 0.7442 0.1773 0.6729 0.1026 0.5982 0.7872 0.1486 0.1972 0.7887 0.6131 0.1254 0.1921 0.6222 0.6550 0.1466 0.1764 0.1414 0.7881 0.6079 0.1962 0.6790 0.7891 0.1307 0.7521 0.6835 0.7397 0.7064 0.7747 0.7293 0.1412 0.6549 0.7482 0.7675 0.7004 0.7076 0.6378 0.1299 0.1175 0.6567 0.6816 0.1249 0.1364 0.6927 0.6862 0.6677 0.6711 0.6528 0.6982 0 1 0 2 0 3 0 4 4 5 4 21 4 57 5 28 6 10 6 46 7 18 7 25 8 16 9 20 9 22 10 11 10 14 11 61 12 13 12 14 12 15 13 31 15 20 16 17 16 51 16 65 17 34 18 19 18 54 20 21 20 42 22 23 22 24 22 56 23 37 25 26 25 27 25 39 27 58 28 29 28 30 28 47 29 49 30 31 31 32 31 33 33 40 34 35 34 36 35 52 37 38 37 39 40 41 40 42 43 44 43 45 43 62 46 47 46 48 49 50 49 51 52 53 52 54 52 59 53 64 55 56 55 57 55 60 55 63 58 59 58 60 61 62 61 63 64 65 64 66 -0.035880245 -1925.822685322857 -0.62413 0.28252 -0.34161 4.66122 -4.49898 0.16224 -18.92207 19.49981 0.57774 0.69051 1.75514 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 66 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H 1 2 2 2 3 4 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;11;19;17;21;13;23;26;29;32;35;38;41;44;47;50;53;56;59;62;65/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;;;;;;;/rA:67nB4FFFOHHHHHO3HOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s41;;s44;s44;;s47;s47;;s50;s50;;s53;s53;;s56;s56;;s59;s59;;s62;s62;;s65;s65;/rC:.0274,-.3854,1.8655;-.6821,-1.5901,1.7451;-.8603,.5955,2.3474;1.0705,-.5755,2.7889;.5587,.0591,.5747;1.3808,-.4391,.3414;2.6161,-.0561,-3.0384;-3.9942,.2571,1.5669;-.2552,-4.9081,-1.1025;1.2034,3.2454,.8982;2.7068,.9549,-3.1807;1.7403,1.3441,-3.3576;3.6985,1.9586,-1.0796;4.2214,1.3419,-.5399;3.1204,1.3769,-2.3391;3.0511,2.3402,-.4532;-.3754,-4.1465,-.5304;-1.3066,-4.203,-.1783;-3.6866,-.6509,1.7304;-2.8457,-.5588,2.1879;1.8821,2.548,.9146;1.3834,1.7137,.8414;-.4683,4.0413,.5581;-1.1629,3.8227,1.2459;-.5736,4.9651,.3234;-4.2654,1.9588,.8051;-5.1635,2.2955,.795;-4.029,1.7395,-.1374;2.6913,-1.4751,-.0571;2.4675,-2.291,.4599;3.5026,-1.0689,.3138;4.6751,.1013,.8715;5.585,-.1148,1.0836;4.2745,.5226,1.6832;-2.8883,-4.1153,.2272;-3.2288,-3.315,-.2202;-3.0073,-3.9395,1.1638;-2.261,3.2341,2.2434;-1.8347,2.469,2.6435;-3.0121,2.8644,1.7393;3.4255,1.25,2.8664;2.7378,.6372,3.1528;2.9381,1.9418,2.387;-1.4547,-.1438,-3.958;-2.296,.2419,-3.6963;-1.2338,-.7749,-3.2597;2.3629,-1.5136,-2.7053;2.6037,-1.6157,-1.7545;1.4104,-1.671,-2.7198;1.7439,-3.567,1.2749;1.3309,-3.1627,2.043;1.0012,-3.8522,.7145;-3.2641,-1.5353,-.7506;-2.315,-1.54,-.9534;-3.3615,-1.2266,.1852;-.8127,1.9122,-1.0941;-.752,2.7561,-.5966;-.376,1.2485,-.53;-3.4519,1.1631,-1.5816;-3.5033,.2002,-1.4314;-2.5117,1.4057,-1.4704;.4089,1.7999,-3.5195;-.2012,1.1231,-3.8869;.0137,1.9933,-2.6432;-.5025,-1.659,-1.6049;-.4028,-2.5867,-1.2925;-.1708,-1.1059,-.88; 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 1687 RIJ-ON(X) (HFX calculated with O(N)) on functions 1687 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 242 Dim 459 ENuc 3453.3304723022 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 1.952e-02 Time for diagonalization 0.057 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.067 sec Total time needed 0.125 sec 0 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;11;19;17;21;13;23;26;29;32;35;38;41;44;47;50;53;56;59;62;65/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;;;;;;;/rA:67nB4FFFOHHHHHO3HOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s41;;s44;s44;;s47;s47;;s50;s50;;s53;s53;;s56;s56;;s59;s59;;s62;s62;;s65;s65;/rC:.0274,-.3854,1.8655;-.6821,-1.5901,1.7451;-.8603,.5955,2.3474;1.0705,-.5755,2.7889;.5587,.0591,.5747;1.3808,-.4391,.3414;2.6161,-.0561,-3.0384;-3.9942,.2571,1.5669;-.2552,-4.9081,-1.1025;1.2034,3.2454,.8982;2.7068,.9549,-3.1807;1.7403,1.3441,-3.3576;3.6985,1.9586,-1.0796;4.2214,1.3419,-.5399;3.1204,1.3769,-2.3391;3.0511,2.3402,-.4532;-.3754,-4.1465,-.5304;-1.3066,-4.203,-.1783;-3.6866,-.6509,1.7304;-2.8457,-.5588,2.1879;1.8821,2.548,.9146;1.3834,1.7137,.8414;-.4683,4.0413,.5581;-1.1629,3.8227,1.2459;-.5736,4.9651,.3234;-4.2654,1.9588,.8051;-5.1635,2.2955,.795;-4.029,1.7395,-.1374;2.6913,-1.4751,-.0571;2.4675,-2.291,.4599;3.5026,-1.0689,.3138;4.6751,.1013,.8715;5.585,-.1148,1.0836;4.2745,.5226,1.6832;-2.8883,-4.1153,.2272;-3.2288,-3.315,-.2202;-3.0073,-3.9395,1.1638;-2.261,3.2341,2.2434;-1.8347,2.469,2.6435;-3.0121,2.8644,1.7393;3.4255,1.25,2.8664;2.7378,.6372,3.1528;2.9381,1.9418,2.387;-1.4547,-.1438,-3.958;-2.296,.2419,-3.6963;-1.2338,-.7749,-3.2597;2.3629,-1.5136,-2.7053;2.6037,-1.6157,-1.7545;1.4104,-1.671,-2.7198;1.7439,-3.567,1.2749;1.3309,-3.1627,2.043;1.0012,-3.8522,.7145;-3.2641,-1.5353,-.7506;-2.315,-1.54,-.9534;-3.3615,-1.2266,.1852;-.8127,1.9122,-1.0941;-.752,2.7561,-.5966;-.376,1.2485,-.53;-3.4519,1.1631,-1.5816;-3.5033,.2002,-1.4314;-2.5117,1.4057,-1.4704;.4089,1.7999,-3.5195;-.2012,1.1231,-3.8869;.0137,1.9933,-2.6432;-.5025,-1.659,-1.6049;-.4028,-2.5867,-1.2925;-.1708,-1.1059,-.88; -1926.03270043 3453.33047230 -5379.36317273 -9553.90506911 4174.54189638 -3840.12161627 1914.08891584 2.00623993 120.999750505825 120.999750505825 241.999501011650 -124.375141746272 -10.912839523224 -135.287981269497 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -681.6648 -681.5323 -681.4438 -531.4052 -531.1689 -531.0448 -530.9917 -530.9843 -530.9111 -530.8974 -530.7953 -530.7089 -530.6648 -530.6053 -530.5763 -530.5536 -530.5310 -530.5109 -530.4914 -530.4572 -530.4208 -530.4053 -530.3953 -530.3902 -191.9749 -35.5057 -34.2632 -34.1178 -31.9669 -31.3441 -31.2424 -31.0904 -31.0177 -30.9320 -30.8754 -30.8082 -30.7285 -30.7040 -30.6041 -30.5461 -30.4725 -30.4228 -30.3418 -30.3104 -30.2377 -30.1655 -30.1124 -29.9219 -29.7872 -17.4911 -17.3705 -17.3325 -17.1583 -17.1102 -17.0089 -16.9135 -16.8780 -16.7813 -16.6952 -16.6038 -16.5841 -16.5251 -16.4679 -16.4316 -16.3810 -16.3446 -16.3242 -16.3018 -16.2669 -16.2202 -16.2079 -15.8413 -15.1213 -15.0745 -14.3836 -14.0618 -13.8729 -13.7945 -13.6926 -13.5312 -13.3876 -13.2586 -13.0106 -13.0014 -12.8729 -12.7838 -12.7394 -12.6797 -12.5898 -12.4971 -12.3739 -12.2872 -12.2171 -12.1483 -12.0740 -12.0456 -11.7938 -11.7358 -11.7059 -11.4277 -11.1991 -10.9991 -10.8803 -10.8585 -10.8221 -10.7678 -10.7507 -10.6557 -10.5709 -10.5359 -10.4560 -10.4190 -10.3965 -10.3859 -10.3499 -10.2888 -10.2516 -10.2328 -10.2310 -10.1917 -10.1071 1.5080 2.4771 2.5449 3.0106 3.1820 3.6671 3.7842 4.1115 4.2332 4.3650 4.5688 4.6220 5.0900 5.3609 5.5813 5.6702 6.0630 6.5850 6.6384 7.0249 7.1074 7.3488 7.4176 7.5178 7.7633 7.8679 7.9294 8.1285 8.2862 8.4283 8.6120 8.6672 8.7199 8.8724 8.9287 9.0470 9.0821 9.1337 9.2919 9.4503 9.5213 9.6652 9.8292 10.0880 10.4815 11.0203 12.5889 13.8422 14.5847 15.4441 20.2738 20.3437 21.0269 21.5890 22.0201 22.2997 22.3426 22.4410 22.7256 22.7779 22.7974 23.0058 23.1460 23.1977 23.3888 23.5482 23.5881 23.6872 23.9390 23.9728 24.0915 24.2864 24.3396 24.5407 24.5678 24.8719 25.1261 25.1725 25.3005 25.4790 25.6035 25.7308 26.0405 26.1126 26.1578 26.3005 26.4535 26.5477 26.7910 26.8113 26.8773 27.0291 27.0734 27.2403 27.5793 27.6469 27.8277 27.9940 28.1228 28.1685 28.5398 28.7681 28.8380 29.0966 29.3932 29.5814 29.6086 29.7128 29.7476 29.8384 29.9908 30.2312 30.4098 30.4542 30.5851 30.8727 30.8975 31.0289 31.1536 31.4653 31.5352 31.5757 31.6731 31.8558 31.9327 32.0739 32.2197 32.4257 32.4851 32.6698 32.6921 32.7991 32.8946 32.9336 33.0102 33.2371 33.3508 33.4616 33.6010 33.7707 34.1362 34.5566 34.6383 34.8340 35.0491 35.3339 35.4433 35.6015 36.0839 36.3799 36.5033 36.6586 36.8411 36.8714 37.0109 37.2813 37.5661 37.7357 37.8766 38.1766 38.4638 38.6810 38.9040 39.4899 39.6605 40.1748 40.4223 41.2402 41.4367 41.6638 42.4724 42.5234 45.2357 46.0725 46.3046 46.4400 46.7353 46.8048 46.8450 47.1064 47.3410 47.4095 47.4703 47.5796 47.6368 47.6509 47.6790 47.7231 47.7682 47.8424 47.8581 47.8853 47.8976 47.9003 47.9164 47.9540 47.9875 48.0246 48.0838 48.1051 48.1276 48.1714 48.1867 48.2173 48.2487 48.2805 48.2940 48.3333 48.3506 48.3732 48.3944 48.4237 48.4667 48.4851 48.5395 48.5999 48.6194 48.7199 48.7709 48.7996 48.8871 49.0253 49.0652 49.1842 49.2962 49.4632 49.4985 49.5949 49.6849 49.8643 49.9888 50.1747 50.1858 50.5980 50.9698 51.0933 51.3436 51.6621 51.9281 52.0795 52.1582 52.5255 52.7215 52.8996 53.0455 53.2106 53.3025 53.4291 53.5721 53.7198 53.8043 54.0608 54.3065 54.4398 54.6474 54.7644 54.9546 55.0767 55.9724 56.4270 57.2855 58.2180 62.8763 66.0335 66.4397 66.5628 67.0317 67.1704 67.4185 67.5529 67.6510 67.8747 68.0433 68.2076 68.7564 68.7823 69.1951 69.4058 69.4378 69.5952 69.9597 70.3018 70.5929 70.7380 71.6201 71.9336 72.6826 72.9182 72.9509 73.2574 73.2792 73.7640 73.8160 73.9825 74.0538 74.2427 74.5040 74.7367 74.9197 75.0760 75.0912 75.2261 75.5175 75.6025 75.6195 76.0088 76.3191 78.6228 79.7200 84.6525 88.0305 88.9181 89.1630 270.7426 686.4354 687.8288 688.1854 688.9609 689.7769 690.0383 691.7633 692.1941 692.8276 693.0347 693.7245 694.1022 694.6548 694.8720 695.2182 695.6304 695.7768 696.3033 696.5839 697.3489 698.1724 891.3340 891.4509 899.6570 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H 0.706499 -0.414292 -0.409679 -0.404007 -0.822264 0.475397 0.488143 0.446458 0.439465 0.461518 -0.904008 0.498138 -0.902880 0.454327 0.495808 0.459992 -0.882259 0.474005 -0.878411 0.455685 -0.912695 0.456391 -0.892102 0.475050 0.437701 -0.885402 0.436744 0.466182 -0.939449 0.473167 0.469045 -0.888068 0.437537 0.467843 -0.860027 0.459041 0.437125 -0.882269 0.447327 0.458792 -0.872912 0.453552 0.455071 -0.856934 0.431513 0.446382 -0.880883 0.467470 0.434135 -0.864520 0.448987 0.455665 -0.905564 0.427934 0.451759 -0.921091 0.464041 0.462849 -0.903701 0.441452 0.449260 -0.909537 0.463900 0.458880 -0.911475 0.463200 0.450997 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H 4.2935 9.4143 9.4097 9.4040 8.8223 0.5246 0.5119 0.5535 0.5605 0.5385 8.9040 0.5019 8.9029 0.5457 0.5042 0.5400 8.8823 0.5260 8.8784 0.5443 8.9127 0.5436 8.8921 0.5250 0.5623 8.8854 0.5633 0.5338 8.9394 0.5268 0.5310 8.8881 0.5625 0.5322 8.8600 0.5410 0.5629 8.8823 0.5527 0.5412 8.8729 0.5464 0.5449 8.8569 0.5685 0.5536 8.8809 0.5325 0.5659 8.8645 0.5510 0.5443 8.9056 0.5721 0.5482 8.9211 0.5360 0.5372 8.9037 0.5585 0.5507 8.9095 0.5361 0.5411 8.9115 0.5368 0.5490 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7065 -0.4143 -0.4097 -0.4040 -0.8223 0.4754 0.4881 0.4465 0.4395 0.4615 -0.9040 0.4981 -0.9029 0.4543 0.4958 0.4600 -0.8823 0.4740 -0.8784 0.4557 -0.9127 0.4564 -0.8921 0.4750 0.4377 -0.8854 0.4367 0.4662 -0.9394 0.4732 0.4690 -0.8881 0.4375 0.4678 -0.8600 0.4590 0.4371 -0.8823 0.4473 0.4588 -0.8729 0.4536 0.4551 -0.8569 0.4315 0.4464 -0.8809 0.4675 0.4341 -0.8645 0.4490 0.4557 -0.9056 0.4279 0.4518 -0.9211 0.4640 0.4628 -0.9037 0.4415 0.4493 -0.9095 0.4639 0.4589 -0.9115 0.4632 0.4510 3.6582 0.9836 0.9979 1.0074 1.8348 0.7955 0.7909 0.8199 0.7885 0.8081 1.6689 0.7745 1.6598 0.8110 0.7814 0.8108 1.6940 0.8016 1.6733 0.7945 1.6696 0.8112 1.6815 0.7987 0.7917 1.6816 0.7916 0.8096 1.6577 0.8034 0.8032 1.6796 0.7915 0.8072 1.6917 0.8111 0.7920 1.6734 0.8014 0.8105 1.6884 0.7994 0.8076 1.6797 0.8101 0.8110 1.6839 0.8037 0.8186 1.6921 0.7902 0.8085 1.6644 0.8379 0.8245 1.6666 0.8113 0.8041 1.6545 0.8292 0.8184 1.6617 0.8083 0.8110 1.6736 0.8117 0.8152 3.6582 0.9836 0.9979 1.0074 1.8348 0.7955 0.7909 0.8199 0.7885 0.8081 1.6689 0.7745 1.6598 0.8110 0.7814 0.8108 1.6940 0.8016 1.6733 0.7945 1.6696 0.8112 1.6815 0.7987 0.7917 1.6816 0.7916 0.8096 1.6577 0.8034 0.8032 1.6796 0.7915 0.8072 1.6917 0.8111 0.7920 1.6734 0.8014 0.8105 1.6884 0.7994 0.8076 1.6797 0.8101 0.8110 1.6839 0.8037 0.8186 1.6921 0.7902 0.8085 1.6644 0.8379 0.8245 1.6666 0.8113 0.8041 1.6545 0.8292 0.8184 1.6617 0.8083 0.8110 1.6736 0.8117 0.8152 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.9075 0.8812 0.9029 0.8271 0.6180 0.1195 0.1064 0.1627 0.5523 0.2346 0.7031 0.1146 0.7863 0.6959 0.1090 0.5042 0.5479 0.2669 0.7041 0.2294 0.6774 0.1055 0.1324 0.6096 0.1057 0.1520 0.1880 0.7444 0.1774 0.6722 0.1028 0.5980 0.7873 0.1486 0.1975 0.7887 0.6132 0.1254 0.1920 0.6220 0.6547 0.1470 0.1764 0.1415 0.7881 0.6078 0.1963 0.6786 0.7892 0.1309 0.7517 0.6836 0.7401 0.7061 0.7748 0.7292 0.1411 0.6544 0.7488 0.7673 0.7002 0.7075 0.6378 0.1297 0.1176 0.6567 0.6816 0.1250 0.1363 0.6930 0.6860 0.6679 0.6714 0.6529 0.6984 0 1 0 2 0 3 0 4 4 5 4 21 4 57 5 28 6 10 6 46 7 18 7 25 8 16 9 20 9 22 10 11 10 14 11 61 12 13 12 14 12 15 13 31 15 20 16 17 16 51 16 65 17 34 18 19 18 54 20 21 20 42 22 23 22 24 22 56 23 37 25 26 25 27 25 39 27 58 28 29 28 30 28 47 29 49 30 31 31 32 31 33 33 40 34 35 34 36 35 52 37 38 37 39 40 41 40 42 43 44 43 45 43 62 46 47 46 48 49 50 49 51 52 53 52 54 52 59 53 64 55 56 55 57 55 60 55 63 58 59 58 60 61 62 61 63 64 65 64 66 -0.035877857 -1925.822675266468 -0.62587 0.28796 -0.33790 4.63911 -4.48096 0.15815 -18.94157 19.51639 0.57482 0.68528 1.74185 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 66 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H 1 2 2 2 3 4 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;11;19;17;21;13;23;26;29;32;35;38;41;44;47;50;53;56;59;62;65/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;;;;;;;/rA:67nB4FFFOHHHHHO3HOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s41;;s44;s44;;s47;s47;;s50;s50;;s53;s53;;s56;s56;;s59;s59;;s62;s62;;s65;s65;/rC:.028,-.3826,1.868;-.6822,-1.5872,1.7489;-.8581,.5986,2.3514;1.0732,-.5732,2.7889;.5575,.0614,.5763;1.379,-.4374,.3424;2.6209,-.0561,-3.0379;-3.992,.2523,1.5694;-.2559,-4.9064,-1.0991;1.2039,3.2449,.896;2.7102,.9549,-3.1809;1.7438,1.3422,-3.3588;3.6986,1.9605,-1.0804;4.223,1.3443,-.5416;3.1223,1.3785,-2.339;3.0496,2.3391,-.4535;-.3795,-4.145,-.5275;-1.3127,-4.2025,-.1808;-3.6877,-.6572,1.7301;-2.8473,-.5699,2.1894;1.8823,2.5469,.9126;1.3827,1.7129,.8401;-.4665,4.0411,.556;-1.1597,3.8215,1.2453;-.5719,4.9654,.3232;-4.2628,1.955,.8106;-5.1613,2.2909,.8023;-4.0281,1.7362,-.1325;2.6891,-1.4719,-.0563;2.4642,-2.2874,.4609;3.5006,-1.0659,.3147;4.6752,.101,.8711;5.5845,-.1176,1.0832;4.2765,.5257,1.682;-2.8974,-4.1196,.216;-3.2339,-3.3158,-.2295;-3.0247,-3.9502,1.1532;-2.2573,3.2339,2.2437;-1.8301,2.4692,2.6439;-3.0091,2.8632,1.7414;3.4297,1.2566,2.8647;2.7434,.6439,3.1544;2.9404,1.9457,2.3832;-1.4561,-.1455,-3.9585;-2.2966,.2419,-3.6962;-1.2343,-.7749,-3.259;2.3686,-1.5135,-2.7034;2.6057,-1.6129,-1.7515;1.4167,-1.6727,-2.7214;1.7392,-3.5619,1.2761;1.3271,-3.1567,2.0447;.9958,-3.8471,.7166;-3.2646,-1.5366,-.7521;-2.3153,-1.5419,-.9532;-3.3628,-1.2318,.185;-.8131,1.9121,-1.0955;-.7524,2.7561,-.5982;-.3769,1.2488,-.5306;-3.4523,1.1639,-1.579;-3.5041,.2008,-1.4316;-2.5117,1.4058,-1.4686;.4104,1.7973,-3.521;-.1999,1.1203,-3.8876;.0155,1.9912,-2.6448;-.5029,-1.658,-1.6039;-.4031,-2.5854,-1.2908;-.1706,-1.1041,-.88; 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 1687 RIJ-ON(X) (HFX calculated with O(N)) on functions 1687 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 242 Dim 459 ENuc 3453.0915462892 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 1.952e-02 Time for diagonalization 0.058 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.058 sec Total time needed 0.117 sec 0 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;11;19;17;21;13;23;26;29;32;35;38;41;44;47;50;53;56;59;62;65/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;;;;;;;/rA:67nB4FFFOHHHHHO3HOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s41;;s44;s44;;s47;s47;;s50;s50;;s53;s53;;s56;s56;;s59;s59;;s62;s62;;s65;s65;/rC:.028,-.3826,1.868;-.6822,-1.5872,1.7489;-.8581,.5986,2.3514;1.0732,-.5732,2.7889;.5575,.0614,.5763;1.379,-.4374,.3424;2.6209,-.0561,-3.0379;-3.992,.2523,1.5694;-.2559,-4.9064,-1.0991;1.2039,3.2449,.896;2.7102,.9549,-3.1809;1.7438,1.3422,-3.3588;3.6986,1.9605,-1.0804;4.223,1.3443,-.5416;3.1223,1.3785,-2.339;3.0496,2.3391,-.4535;-.3795,-4.145,-.5275;-1.3127,-4.2025,-.1808;-3.6877,-.6572,1.7301;-2.8473,-.5699,2.1894;1.8823,2.5469,.9126;1.3827,1.7129,.8401;-.4665,4.0411,.556;-1.1597,3.8215,1.2453;-.5719,4.9654,.3232;-4.2628,1.955,.8106;-5.1613,2.2909,.8023;-4.0281,1.7362,-.1325;2.6891,-1.4719,-.0563;2.4642,-2.2874,.4609;3.5006,-1.0659,.3147;4.6752,.101,.8711;5.5845,-.1176,1.0832;4.2765,.5257,1.682;-2.8974,-4.1196,.216;-3.2339,-3.3158,-.2295;-3.0247,-3.9502,1.1532;-2.2573,3.2339,2.2437;-1.8301,2.4692,2.6439;-3.0091,2.8632,1.7414;3.4297,1.2566,2.8647;2.7434,.6439,3.1544;2.9404,1.9457,2.3832;-1.4561,-.1455,-3.9585;-2.2966,.2419,-3.6962;-1.2343,-.7749,-3.259;2.3686,-1.5135,-2.7034;2.6057,-1.6129,-1.7515;1.4167,-1.6727,-2.7214;1.7392,-3.5619,1.2761;1.3271,-3.1567,2.0447;.9958,-3.8471,.7166;-3.2646,-1.5366,-.7521;-2.3153,-1.5419,-.9532;-3.3628,-1.2318,.185;-.8131,1.9121,-1.0955;-.7524,2.7561,-.5982;-.3769,1.2488,-.5306;-3.4523,1.1639,-1.579;-3.5041,.2008,-1.4316;-2.5117,1.4058,-1.4686;.4104,1.7973,-3.521;-.1999,1.1203,-3.8876;.0155,1.9912,-2.6448;-.5029,-1.658,-1.6039;-.4031,-2.5854,-1.2908;-.1706,-1.1041,-.88; -1926.03267819 3453.09154629 -5379.12422448 -9553.43413760 4174.30991312 -3840.12036102 1914.08768283 2.00624057 120.999744349912 120.999744349912 241.999488699823 -124.374985980994 -10.912871156855 -135.287857137849 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -681.6607 -681.5287 -681.4434 -531.4089 -531.1699 -531.0444 -530.9906 -530.9834 -530.9134 -530.8956 -530.7972 -530.7092 -530.6673 -530.6081 -530.5719 -530.5509 -530.5366 -530.5127 -530.4899 -530.4539 -530.4195 -530.4046 -530.3914 -530.3908 -191.9728 -35.5028 -34.2603 -34.1155 -31.9705 -31.3430 -31.2403 -31.0920 -31.0165 -30.9303 -30.8742 -30.8091 -30.7274 -30.7037 -30.6015 -30.5468 -30.4730 -30.4226 -30.3393 -30.3087 -30.2365 -30.1645 -30.1125 -29.9216 -29.7866 -17.4934 -17.3690 -17.3358 -17.1568 -17.1088 -17.0106 -16.9110 -16.8763 -16.7803 -16.6983 -16.6038 -16.5801 -16.5274 -16.4678 -16.4273 -16.3794 -16.3417 -16.3269 -16.3007 -16.2647 -16.2207 -16.2074 -15.8409 -15.1186 -15.0724 -14.3837 -14.0616 -13.8739 -13.7955 -13.6920 -13.5299 -13.3863 -13.2580 -13.0122 -13.0009 -12.8723 -12.7823 -12.7406 -12.6784 -12.5898 -12.4977 -12.3715 -12.2860 -12.2156 -12.1477 -12.0733 -12.0449 -11.7928 -11.7347 -11.7041 -11.4260 -11.1973 -10.9991 -10.8786 -10.8585 -10.8206 -10.7665 -10.7522 -10.6552 -10.5714 -10.5382 -10.4575 -10.4200 -10.3934 -10.3854 -10.3479 -10.2902 -10.2507 -10.2324 -10.2298 -10.1907 -10.1057 1.5088 2.4776 2.5454 3.0110 3.1823 3.6637 3.7847 4.1076 4.2354 4.3667 4.5714 4.6197 5.0841 5.3572 5.5831 5.6705 6.0571 6.5828 6.6400 7.0262 7.1085 7.3543 7.4199 7.5163 7.7654 7.8686 7.9302 8.1277 8.2886 8.4320 8.6142 8.6690 8.7233 8.8725 8.9333 9.0486 9.0873 9.1380 9.2920 9.4533 9.5220 9.6661 9.8345 10.0877 10.4774 11.0193 12.5867 13.8448 14.5846 15.4446 20.2700 20.3438 21.0274 21.5871 22.0176 22.3013 22.3424 22.4365 22.7232 22.7796 22.7954 23.0071 23.1455 23.1963 23.3870 23.5495 23.5869 23.6861 23.9355 23.9721 24.0932 24.2837 24.3379 24.5351 24.5741 24.8749 25.1289 25.1705 25.3019 25.4791 25.6016 25.7315 26.0411 26.1152 26.1600 26.3022 26.4494 26.5458 26.7880 26.8115 26.8782 27.0290 27.0726 27.2374 27.5776 27.6494 27.8295 27.9910 28.1212 28.1653 28.5318 28.7709 28.8416 29.1002 29.3932 29.5807 29.6070 29.7091 29.7529 29.8446 29.9941 30.2329 30.4149 30.4593 30.5877 30.8752 30.8959 31.0267 31.1509 31.4616 31.5348 31.5827 31.6738 31.8581 31.9365 32.0703 32.2237 32.4343 32.4878 32.6717 32.6922 32.8051 32.8922 32.9358 33.0107 33.2356 33.3309 33.4657 33.5970 33.7749 34.1330 34.5584 34.6419 34.8419 35.0473 35.3365 35.4465 35.6099 36.0822 36.3847 36.5037 36.6576 36.8361 36.8734 37.0088 37.2787 37.5736 37.7316 37.8816 38.1730 38.4661 38.6897 38.9072 39.4839 39.6486 40.1759 40.4217 41.2404 41.4289 41.6533 42.4653 42.5270 45.2400 46.0694 46.2991 46.4407 46.7362 46.8045 46.8416 47.1053 47.3408 47.4101 47.4703 47.5798 47.6368 47.6524 47.6800 47.7236 47.7672 47.8416 47.8589 47.8850 47.8975 47.9011 47.9181 47.9525 47.9871 48.0257 48.0836 48.1053 48.1270 48.1709 48.1860 48.2167 48.2473 48.2825 48.2957 48.3363 48.3490 48.3726 48.3965 48.4236 48.4684 48.4858 48.5423 48.5990 48.6196 48.7172 48.7713 48.7983 48.8867 49.0235 49.0655 49.1827 49.2946 49.4579 49.4930 49.5924 49.6828 49.8658 49.9884 50.1715 50.1812 50.5952 50.9743 51.0886 51.3465 51.6616 51.9292 52.0760 52.1546 52.5255 52.7196 52.9013 53.0485 53.2111 53.3055 53.4283 53.5679 53.7149 53.8057 54.0582 54.3026 54.4388 54.6488 54.7618 54.9524 55.0692 55.9736 56.4188 57.2857 58.2214 62.8732 66.0361 66.4368 66.5735 67.0413 67.1757 67.4288 67.5568 67.6605 67.8827 68.0485 68.2083 68.7563 68.7814 69.1987 69.4059 69.4404 69.5952 69.9602 70.3108 70.5929 70.7482 71.6165 71.9505 72.6737 72.9170 72.9487 73.2543 73.2733 73.7653 73.8177 73.9905 74.0579 74.2508 74.5044 74.7603 74.9212 75.0795 75.1028 75.2237 75.5229 75.6050 75.6235 76.0133 76.3326 78.6284 79.7010 84.6577 88.0362 88.9141 89.1621 270.7460 686.4329 687.8282 688.1882 688.9601 689.7820 690.0361 691.7700 692.1914 692.8331 693.0415 693.7240 694.1072 694.6566 694.8750 695.2190 695.6353 695.7919 696.3058 696.5834 697.3639 698.1689 891.3454 891.4482 899.6637 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H 0.706442 -0.414435 -0.409398 -0.404196 -0.822385 0.475492 0.488164 0.446601 0.439452 0.461597 -0.903905 0.498077 -0.902812 0.454253 0.495862 0.460177 -0.882254 0.473944 -0.878397 0.455724 -0.912961 0.456660 -0.892163 0.475026 0.437749 -0.885338 0.436708 0.466194 -0.939635 0.473286 0.469191 -0.888096 0.437551 0.467821 -0.860163 0.459050 0.436955 -0.882477 0.447486 0.458809 -0.872750 0.453366 0.455187 -0.856847 0.431432 0.446334 -0.880787 0.467635 0.433967 -0.864694 0.449115 0.455755 -0.905690 0.428002 0.451829 -0.921026 0.464088 0.462756 -0.903728 0.441521 0.449315 -0.909515 0.463747 0.458768 -0.911396 0.463121 0.450842 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H 4.2936 9.4144 9.4094 9.4042 8.8224 0.5245 0.5118 0.5534 0.5605 0.5384 8.9039 0.5019 8.9028 0.5457 0.5041 0.5398 8.8823 0.5261 8.8784 0.5443 8.9130 0.5433 8.8922 0.5250 0.5623 8.8853 0.5633 0.5338 8.9396 0.5267 0.5308 8.8881 0.5624 0.5322 8.8602 0.5410 0.5630 8.8825 0.5525 0.5412 8.8727 0.5466 0.5448 8.8568 0.5686 0.5537 8.8808 0.5324 0.5660 8.8647 0.5509 0.5442 8.9057 0.5720 0.5482 8.9210 0.5359 0.5372 8.9037 0.5585 0.5507 8.9095 0.5363 0.5412 8.9114 0.5369 0.5492 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7064 -0.4144 -0.4094 -0.4042 -0.8224 0.4755 0.4882 0.4466 0.4395 0.4616 -0.9039 0.4981 -0.9028 0.4543 0.4959 0.4602 -0.8823 0.4739 -0.8784 0.4557 -0.9130 0.4567 -0.8922 0.4750 0.4377 -0.8853 0.4367 0.4662 -0.9396 0.4733 0.4692 -0.8881 0.4376 0.4678 -0.8602 0.4590 0.4370 -0.8825 0.4475 0.4588 -0.8727 0.4534 0.4552 -0.8568 0.4314 0.4463 -0.8808 0.4676 0.4340 -0.8647 0.4491 0.4558 -0.9057 0.4280 0.4518 -0.9210 0.4641 0.4628 -0.9037 0.4415 0.4493 -0.9095 0.4637 0.4588 -0.9114 0.4631 0.4508 3.6583 0.9835 0.9982 1.0071 1.8348 0.7954 0.7908 0.8198 0.7885 0.8081 1.6691 0.7747 1.6600 0.8110 0.7813 0.8107 1.6940 0.8018 1.6733 0.7943 1.6696 0.8110 1.6815 0.7987 0.7917 1.6817 0.7916 0.8096 1.6577 0.8033 0.8031 1.6795 0.7915 0.8072 1.6915 0.8111 0.7921 1.6734 0.8014 0.8105 1.6885 0.7994 0.8076 1.6797 0.8101 0.8111 1.6839 0.8036 0.8185 1.6921 0.7902 0.8084 1.6644 0.8379 0.8244 1.6667 0.8112 0.8042 1.6545 0.8290 0.8184 1.6616 0.8085 0.8111 1.6734 0.8117 0.8153 3.6583 0.9835 0.9982 1.0071 1.8348 0.7954 0.7908 0.8198 0.7885 0.8081 1.6691 0.7747 1.6600 0.8110 0.7813 0.8107 1.6940 0.8018 1.6733 0.7943 1.6696 0.8110 1.6815 0.7987 0.7917 1.6817 0.7916 0.8096 1.6577 0.8033 0.8031 1.6795 0.7915 0.8072 1.6915 0.8111 0.7921 1.6734 0.8014 0.8105 1.6885 0.7994 0.8076 1.6797 0.8101 0.8111 1.6839 0.8036 0.8185 1.6921 0.7902 0.8084 1.6644 0.8379 0.8244 1.6667 0.8112 0.8042 1.6545 0.8290 0.8184 1.6616 0.8085 0.8111 1.6734 0.8117 0.8153 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9069 0.8822 0.9029 0.8268 0.6177 0.1201 0.1064 0.1629 0.5523 0.2346 0.7029 0.1147 0.7863 0.6956 0.1092 0.5049 0.5473 0.2664 0.7044 0.2298 0.6767 0.1052 0.1330 0.6096 0.1057 0.1519 0.1881 0.7448 0.1774 0.6715 0.1031 0.5979 0.7872 0.1485 0.1976 0.7887 0.6131 0.1254 0.1921 0.6217 0.6543 0.1474 0.1766 0.1418 0.7881 0.6078 0.1963 0.6780 0.7894 0.1315 0.7514 0.6836 0.7407 0.7058 0.7750 0.7292 0.1410 0.6538 0.7495 0.7671 0.7001 0.7073 0.6377 0.1292 0.1178 0.6568 0.6816 0.1252 0.1361 0.6933 0.6858 0.6681 0.6717 0.6531 0.6987 0 1 0 2 0 3 0 4 4 5 4 21 4 57 5 28 6 10 6 46 7 18 7 25 8 16 9 20 9 22 10 11 10 14 11 61 12 13 12 14 12 15 13 31 15 20 16 17 16 51 16 65 17 34 18 19 18 54 20 21 20 42 22 23 22 24 22 56 23 37 25 26 25 27 25 39 27 58 28 29 28 30 28 47 29 49 30 31 31 32 31 33 33 40 34 35 34 36 35 52 37 38 37 39 40 41 40 42 43 44 43 45 43 62 46 47 46 48 49 50 49 51 52 53 52 54 52 59 53 64 55 56 55 57 55 60 55 63 58 59 58 60 61 62 61 63 64 65 64 66 -0.035872291 -1925.822658266339 -0.63864 0.30257 -0.33608 4.60259 -4.45372 0.14888 -18.96018 19.54011 0.57993 0.68661 1.74523 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 66 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H 1 2 2 2 3 4 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;11;19;17;21;13;23;26;29;32;35;38;41;44;47;50;53;56;59;62;65/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;;;;;;;/rA:67nB4FFFOHHHHHO3HOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s41;;s44;s44;;s47;s47;;s50;s50;;s53;s53;;s56;s56;;s59;s59;;s62;s62;;s65;s65;/rC:.0292,-.3815,1.8687;-.6812,-1.5861,1.7509;-.8562,.5998,2.3529;1.0754,-.5719,2.7888;.5573,.0621,.5763;1.3785,-.4368,.3419;2.6218,-.0561,-3.0378;-3.9894,.2497,1.571;-.2564,-4.9064,-1.0971;1.2043,3.2456,.8939;2.7113,.9549,-3.1809;1.7452,1.3425,-3.3581;3.6993,1.9615,-1.081;4.2237,1.3454,-.5421;3.1243,1.3784,-2.3391;3.0497,2.3394,-.4545;-.3824,-4.1452,-.5259;-1.3168,-4.2033,-.1824;-3.687,-.6607,1.7304;-2.8464,-.5756,2.1897;1.8826,2.5474,.9111;1.3828,1.7134,.8397;-.4657,4.0416,.5554;-1.1596,3.8222,1.244;-.5705,4.966,.3227;-4.2611,1.9524,.8135;-5.1599,2.2875,.806;-4.0263,1.7356,-.13;2.6886,-1.4715,-.0555;2.4633,-2.2868,.4618;3.4996,-1.065,.3161;4.6753,.1015,.8708;5.5842,-.1186,1.0833;4.2771,.527,1.6814;-2.9035,-4.1228,.2092;-3.2372,-3.3174,-.2355;-3.0335,-3.9549,1.1461;-2.2557,3.2343,2.2441;-1.8281,2.4701,2.6449;-3.008,2.8628,1.7431;3.4314,1.26,2.8637;2.7456,.6476,3.1551;2.9413,1.9484,2.382;-1.4554,-.1462,-3.9587;-2.2961,.2409,-3.6971;-1.2337,-.7751,-3.2587;2.3699,-1.5134,-2.7026;2.6061,-1.6113,-1.7503;1.4181,-1.6728,-2.7213;1.7373,-3.5605,1.2777;1.3261,-3.154,2.0461;.9931,-3.8446,.7186;-3.2654,-1.5381,-.7529;-2.3162,-1.5418,-.9548;-3.3631,-1.2325,.1839;-.8133,1.9123,-1.0961;-.7528,2.7565,-.5991;-.3778,1.2492,-.5305;-3.453,1.1635,-1.5776;-3.5042,.2004,-1.4302;-2.5125,1.4061,-1.468;.4111,1.7965,-3.5213;-.1986,1.1192,-3.8881;.0153,1.991,-2.6456;-.5026,-1.658,-1.6033;-.4042,-2.5851,-1.2892;-.1724,-1.1036,-.8786; 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 1687 RIJ-ON(X) (HFX calculated with O(N)) on functions 1687 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 242 Dim 459 ENuc 3452.8347300244 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 1.951e-02 Time for diagonalization 0.058 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.065 sec Total time needed 0.124 sec 0 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;11;19;17;21;13;23;26;29;32;35;38;41;44;47;50;53;56;59;62;65/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;;;;;;;/rA:67nB4FFFOHHHHHO3HOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s41;;s44;s44;;s47;s47;;s50;s50;;s53;s53;;s56;s56;;s59;s59;;s62;s62;;s65;s65;/rC:.0292,-.3815,1.8687;-.6812,-1.5861,1.7509;-.8562,.5998,2.3529;1.0754,-.5719,2.7888;.5573,.0621,.5763;1.3785,-.4368,.3419;2.6218,-.0561,-3.0378;-3.9894,.2497,1.571;-.2564,-4.9064,-1.0971;1.2043,3.2456,.8939;2.7113,.9549,-3.1809;1.7452,1.3425,-3.3581;3.6993,1.9615,-1.081;4.2237,1.3454,-.5421;3.1243,1.3784,-2.3391;3.0497,2.3394,-.4545;-.3824,-4.1452,-.5259;-1.3168,-4.2033,-.1824;-3.687,-.6607,1.7304;-2.8464,-.5756,2.1897;1.8826,2.5474,.9111;1.3828,1.7134,.8397;-.4657,4.0416,.5554;-1.1596,3.8222,1.244;-.5705,4.966,.3227;-4.2611,1.9524,.8135;-5.1599,2.2875,.806;-4.0263,1.7356,-.13;2.6886,-1.4715,-.0555;2.4633,-2.2868,.4618;3.4996,-1.065,.3161;4.6753,.1015,.8708;5.5842,-.1186,1.0833;4.2771,.527,1.6814;-2.9035,-4.1228,.2092;-3.2372,-3.3174,-.2355;-3.0335,-3.9549,1.1461;-2.2557,3.2343,2.2441;-1.8281,2.4701,2.6449;-3.008,2.8628,1.7431;3.4314,1.26,2.8637;2.7456,.6476,3.1551;2.9413,1.9484,2.382;-1.4554,-.1462,-3.9587;-2.2961,.2409,-3.6971;-1.2337,-.7751,-3.2587;2.3699,-1.5134,-2.7026;2.6061,-1.6113,-1.7503;1.4181,-1.6728,-2.7213;1.7373,-3.5605,1.2777;1.3261,-3.154,2.0461;.9931,-3.8446,.7186;-3.2654,-1.5381,-.7529;-2.3162,-1.5418,-.9548;-3.3631,-1.2325,.1839;-.8133,1.9123,-1.0961;-.7528,2.7565,-.5991;-.3778,1.2492,-.5305;-3.453,1.1635,-1.5776;-3.5042,.2004,-1.4302;-2.5125,1.4061,-1.468;.4111,1.7965,-3.5213;-.1986,1.1192,-3.8881;.0153,1.991,-2.6456;-.5026,-1.658,-1.6033;-.4042,-2.5851,-1.2892;-.1724,-1.1036,-.8786; -1926.03264728 3452.83473002 -5378.86737731 -9552.91645245 4174.04907515 -3840.12180165 1914.08915437 2.00623978 120.999742375103 120.999742375103 241.999484750206 -124.375157515408 -10.912863961352 -135.288021476761 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -681.6581 -681.5276 -681.4438 -531.4094 -531.1687 -531.0448 -530.9917 -530.9853 -530.9137 -530.8975 -530.7942 -530.7094 -530.6664 -530.6079 -530.5717 -530.5522 -530.5379 -530.5132 -530.4886 -530.4533 -530.4197 -530.4094 -530.3935 -530.3927 -191.9715 -35.5021 -34.2586 -34.1153 -31.9714 -31.3415 -31.2414 -31.0928 -31.0183 -30.9304 -30.8747 -30.8096 -30.7279 -30.7043 -30.6023 -30.5474 -30.4741 -30.4233 -30.3403 -30.3097 -30.2379 -30.1650 -30.1131 -29.9247 -29.7870 -17.4941 -17.3683 -17.3365 -17.1557 -17.1090 -17.0109 -16.9126 -16.8767 -16.7810 -16.6986 -16.6045 -16.5787 -16.5280 -16.4688 -16.4269 -16.3805 -16.3409 -16.3282 -16.3025 -16.2652 -16.2219 -16.2082 -15.8414 -15.1181 -15.0712 -14.3844 -14.0599 -13.8741 -13.7957 -13.6927 -13.5301 -13.3873 -13.2572 -13.0129 -13.0026 -12.8724 -12.7831 -12.7423 -12.6777 -12.5905 -12.4977 -12.3720 -12.2864 -12.2163 -12.1472 -12.0732 -12.0464 -11.7935 -11.7345 -11.7039 -11.4253 -11.1979 -10.9979 -10.8796 -10.8592 -10.8225 -10.7678 -10.7526 -10.6541 -10.5719 -10.5387 -10.4570 -10.4208 -10.3939 -10.3857 -10.3488 -10.2908 -10.2511 -10.2333 -10.2290 -10.1923 -10.1093 1.5078 2.4777 2.5450 3.0112 3.1816 3.6647 3.7850 4.1073 4.2363 4.3679 4.5709 4.6181 5.0813 5.3549 5.5819 5.6699 6.0564 6.5827 6.6393 7.0260 7.1066 7.3551 7.4179 7.5160 7.7656 7.8681 7.9310 8.1272 8.2889 8.4318 8.6135 8.6679 8.7234 8.8713 8.9344 9.0488 9.0855 9.1398 9.2914 9.4527 9.5214 9.6646 9.8344 10.0886 10.4769 11.0200 12.5878 13.8483 14.5841 15.4477 20.2701 20.3435 21.0278 21.5869 22.0180 22.3000 22.3424 22.4336 22.7233 22.7788 22.7964 23.0058 23.1462 23.1958 23.3870 23.5481 23.5857 23.6844 23.9350 23.9716 24.0956 24.2822 24.3372 24.5342 24.5757 24.8752 25.1300 25.1707 25.3024 25.4794 25.6021 25.7332 26.0424 26.1158 26.1606 26.3035 26.4503 26.5456 26.7885 26.8109 26.8784 27.0281 27.0715 27.2370 27.5768 27.6505 27.8302 27.9892 28.1193 28.1639 28.5297 28.7698 28.8409 29.1010 29.3937 29.5794 29.6060 29.7061 29.7528 29.8459 29.9945 30.2326 30.4167 30.4586 30.5881 30.8741 30.8947 31.0246 31.1489 31.4619 31.5325 31.5834 31.6727 31.8577 31.9355 32.0670 32.2259 32.4357 32.4888 32.6689 32.6908 32.8077 32.8902 32.9350 33.0110 33.2341 33.3206 33.4635 33.5955 33.7764 34.1297 34.5594 34.6419 34.8421 35.0468 35.3367 35.4466 35.6109 36.0747 36.3858 36.5036 36.6583 36.8337 36.8744 37.0083 37.2777 37.5733 37.7276 37.8836 38.1719 38.4706 38.6936 38.9103 39.4887 39.6457 40.1765 40.4194 41.2409 41.4271 41.6504 42.4650 42.5252 45.2382 46.0707 46.2987 46.4430 46.7359 46.8034 46.8407 47.1036 47.3398 47.4097 47.4714 47.5799 47.6356 47.6522 47.6803 47.7241 47.7669 47.8414 47.8575 47.8842 47.8971 47.9007 47.9163 47.9513 47.9857 48.0249 48.0831 48.1037 48.1257 48.1689 48.1864 48.2167 48.2463 48.2818 48.2952 48.3350 48.3480 48.3701 48.3964 48.4223 48.4683 48.4846 48.5403 48.5985 48.6173 48.7158 48.7704 48.7963 48.8868 49.0202 49.0655 49.1830 49.2961 49.4571 49.4899 49.5916 49.6813 49.8642 49.9861 50.1698 50.1792 50.5940 50.9725 51.0878 51.3453 51.6613 51.9317 52.0755 52.1528 52.5231 52.7218 52.9049 53.0483 53.2110 53.3062 53.4272 53.5688 53.7153 53.8060 54.0575 54.3023 54.4393 54.6483 54.7636 54.9526 55.0684 55.9773 56.4139 57.2847 58.2188 62.8758 66.0357 66.4331 66.5853 67.0413 67.1784 67.4294 67.5574 67.6635 67.8863 68.0490 68.2083 68.7552 68.7796 69.1997 69.4041 69.4412 69.5953 69.9582 70.3159 70.5894 70.7357 71.6174 71.9562 72.6859 72.9145 72.9463 73.2534 73.2739 73.7648 73.8184 73.9941 74.0548 74.2553 74.5053 74.7712 74.9168 75.0780 75.1046 75.2225 75.5184 75.5986 75.6188 76.0144 76.3327 78.6313 79.6987 84.6585 88.0383 88.9150 89.1644 270.7481 686.4331 687.8270 688.1874 688.9593 689.7828 690.0323 691.7731 692.1920 692.8349 693.0427 693.7252 694.1063 694.6540 694.8741 695.2165 695.6347 695.7945 696.3025 696.5802 697.3660 698.1689 891.3516 891.4486 899.6665 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H 0.706299 -0.414460 -0.409308 -0.404273 -0.822402 0.475496 0.488145 0.446646 0.439451 0.461644 -0.903897 0.498064 -0.902786 0.454253 0.495882 0.460214 -0.882256 0.473839 -0.878354 0.455758 -0.913045 0.456750 -0.892156 0.475039 0.437737 -0.885299 0.436737 0.466145 -0.939637 0.473290 0.469200 -0.888063 0.437557 0.467828 -0.860170 0.459115 0.436840 -0.882510 0.447552 0.458773 -0.872681 0.453319 0.455219 -0.856805 0.431423 0.446319 -0.880781 0.467676 0.433985 -0.864686 0.449181 0.455730 -0.905576 0.427868 0.451798 -0.920979 0.464035 0.462759 -0.903683 0.441449 0.449273 -0.909533 0.463746 0.458776 -0.911433 0.463102 0.450862 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H 4.2937 9.4145 9.4093 9.4043 8.8224 0.5245 0.5119 0.5534 0.5605 0.5384 8.9039 0.5019 8.9028 0.5457 0.5041 0.5398 8.8823 0.5262 8.8784 0.5442 8.9130 0.5432 8.8922 0.5250 0.5623 8.8853 0.5633 0.5339 8.9396 0.5267 0.5308 8.8881 0.5624 0.5322 8.8602 0.5409 0.5632 8.8825 0.5524 0.5412 8.8727 0.5467 0.5448 8.8568 0.5686 0.5537 8.8808 0.5323 0.5660 8.8647 0.5508 0.5443 8.9056 0.5721 0.5482 8.9210 0.5360 0.5372 8.9037 0.5586 0.5507 8.9095 0.5363 0.5412 8.9114 0.5369 0.5491 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7063 -0.4145 -0.4093 -0.4043 -0.8224 0.4755 0.4881 0.4466 0.4395 0.4616 -0.9039 0.4981 -0.9028 0.4543 0.4959 0.4602 -0.8823 0.4738 -0.8784 0.4558 -0.9130 0.4568 -0.8922 0.4750 0.4377 -0.8853 0.4367 0.4661 -0.9396 0.4733 0.4692 -0.8881 0.4376 0.4678 -0.8602 0.4591 0.4368 -0.8825 0.4476 0.4588 -0.8727 0.4533 0.4552 -0.8568 0.4314 0.4463 -0.8808 0.4677 0.4340 -0.8647 0.4492 0.4557 -0.9056 0.4279 0.4518 -0.9210 0.4640 0.4628 -0.9037 0.4414 0.4493 -0.9095 0.4637 0.4588 -0.9114 0.4631 0.4509 3.6586 0.9835 0.9983 1.0069 1.8348 0.7953 0.7909 0.8198 0.7885 0.8080 1.6691 0.7747 1.6600 0.8109 0.7812 0.8107 1.6939 0.8019 1.6734 0.7942 1.6695 0.8109 1.6815 0.7987 0.7917 1.6818 0.7916 0.8097 1.6577 0.8033 0.8031 1.6796 0.7915 0.8072 1.6915 0.8110 0.7922 1.6733 0.8013 0.8105 1.6886 0.7994 0.8075 1.6797 0.8100 0.8111 1.6840 0.8035 0.8184 1.6922 0.7902 0.8085 1.6645 0.8380 0.8245 1.6667 0.8113 0.8042 1.6544 0.8291 0.8184 1.6616 0.8085 0.8111 1.6733 0.8118 0.8153 3.6586 0.9835 0.9983 1.0069 1.8348 0.7953 0.7909 0.8198 0.7885 0.8080 1.6691 0.7747 1.6600 0.8109 0.7812 0.8107 1.6939 0.8019 1.6734 0.7942 1.6695 0.8109 1.6815 0.7987 0.7917 1.6818 0.7916 0.8097 1.6577 0.8033 0.8031 1.6796 0.7915 0.8072 1.6915 0.8110 0.7922 1.6733 0.8013 0.8105 1.6886 0.7994 0.8075 1.6797 0.8100 0.8111 1.6840 0.8035 0.8184 1.6922 0.7902 0.8085 1.6645 0.8380 0.8245 1.6667 0.8113 0.8042 1.6544 0.8291 0.8184 1.6616 0.8085 0.8111 1.6733 0.8118 0.8153 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.9066 0.8826 0.9029 0.8268 0.6177 0.1200 0.1064 0.1629 0.5523 0.2347 0.7028 0.1148 0.7863 0.6955 0.1093 0.5051 0.5471 0.2662 0.7045 0.2300 0.6766 0.1052 0.1331 0.6097 0.1055 0.1519 0.1882 0.7449 0.1775 0.6714 0.1031 0.5979 0.7872 0.1484 0.1976 0.7887 0.6132 0.1254 0.1921 0.6217 0.6542 0.1475 0.1767 0.1419 0.7881 0.6079 0.1963 0.6778 0.7895 0.1316 0.7513 0.6837 0.7409 0.7058 0.7751 0.7292 0.1409 0.6537 0.7497 0.7669 0.7002 0.7074 0.6377 0.1292 0.1179 0.6569 0.6816 0.1252 0.1360 0.6934 0.6858 0.6682 0.6718 0.6531 0.6987 0 1 0 2 0 3 0 4 4 5 4 21 4 57 5 28 6 10 6 46 7 18 7 25 8 16 9 20 9 22 10 11 10 14 11 61 12 13 12 14 12 15 13 31 15 20 16 17 16 51 16 65 17 34 18 19 18 54 20 21 20 42 22 23 22 24 22 56 23 37 25 26 25 27 25 39 27 58 28 29 28 30 28 47 29 49 30 31 31 32 31 33 33 40 34 35 34 36 35 52 37 38 37 39 40 41 40 42 43 44 43 45 43 62 46 47 46 48 49 50 49 51 52 53 52 54 52 59 53 64 55 56 55 57 55 60 55 63 58 59 58 60 61 62 61 63 64 65 64 66 -0.035866110 -1925.822653494628 -0.65555 0.31758 -0.33797 4.59645 -4.44235 0.15409 -18.96860 19.54886 0.58026 0.68896 1.75120 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 66 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H 1 2 2 2 3 4 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;11;19;17;21;13;23;26;29;32;35;38;41;44;47;50;53;56;59;62;65/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;;;;;;;/rA:67nB4FFFOHHHHHO3HOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s41;;s44;s44;;s47;s47;;s50;s50;;s53;s53;;s56;s56;;s59;s59;;s62;s62;;s65;s65;/rC:.0315,-.3808,1.8688;-.6787,-1.5857,1.7527;-.8538,.6004,2.353;1.0783,-.5703,2.7885;.5577,.0621,.5755;1.3787,-.4368,.3405;2.6221,-.0559,-3.0363;-3.9848,.2471,1.5726;-.2569,-4.9074,-1.0954;1.2042,3.2477,.8912;2.7116,.9548,-3.1804;1.7454,1.342,-3.3587;3.7013,1.9623,-1.0817;4.2244,1.3453,-.5426;3.1242,1.3795,-2.3391;3.052,2.3412,-.4555;-.3861,-4.1464,-.5245;-1.3215,-4.206,-.1842;-3.6836,-.6639,1.7309;-2.842,-.5801,2.1887;1.8829,2.5499,.9091;1.3839,1.7155,.8386;-.4658,4.0433,.5545;-1.1581,3.8244,1.2446;-.5702,4.9679,.3222;-4.2588,1.9502,.8163;-5.1585,2.2829,.8108;-4.0259,1.7331,-.1276;2.6892,-1.4727,-.0543;2.4637,-2.2877,.4631;3.4995,-1.0654,.3179;4.6751,.1029,.8707;5.5836,-.1181,1.0838;4.2768,.5275,1.6815;-2.9105,-4.1262,.201;-3.2422,-3.3194,-.2426;-3.0426,-3.9589,1.1373;-2.2548,3.2363,2.2446;-1.8269,2.4732,2.6468;-3.0069,2.8635,1.7445;3.432,1.2633,2.8632;2.7461,.6512,3.1551;2.9423,1.952,2.3818;-1.4523,-.147,-3.9588;-2.2942,.2385,-3.6992;-1.2315,-.7759,-3.2584;2.3686,-1.513,-2.7019;2.6052,-1.6116,-1.7498;1.4166,-1.6714,-2.7199;1.7361,-3.5606,1.2804;1.3262,-3.1528,2.0484;.991,-3.8436,.7222;-3.2676,-1.5388,-.7546;-2.3184,-1.5423,-.957;-3.3643,-1.2344,.1828;-.8139,1.9129,-1.0964;-.7532,2.7574,-.6001;-.3781,1.2502,-.5306;-3.4539,1.163,-1.5763;-3.5051,.1998,-1.4292;-2.5134,1.4058,-1.4683;.4118,1.7974,-3.5207;-.1975,1.1202,-3.8883;.0156,1.9915,-2.6452;-.5039,-1.6584,-1.601;-.4049,-2.5855,-1.287;-.1738,-1.1038,-.8764; 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 1687 RIJ-ON(X) (HFX calculated with O(N)) on functions 1687 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 242 Dim 459 ENuc 3452.4307920138 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 1.952e-02 Time for diagonalization 0.059 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 0.116 sec 0 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;11;19;17;21;13;23;26;29;32;35;38;41;44;47;50;53;56;59;62;65/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;;;;;;;/rA:67nB4FFFOHHHHHO3HOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s41;;s44;s44;;s47;s47;;s50;s50;;s53;s53;;s56;s56;;s59;s59;;s62;s62;;s65;s65;/rC:.0315,-.3808,1.8688;-.6787,-1.5857,1.7527;-.8538,.6004,2.353;1.0783,-.5703,2.7885;.5577,.0621,.5755;1.3787,-.4368,.3405;2.6221,-.0559,-3.0363;-3.9848,.2471,1.5726;-.2569,-4.9074,-1.0954;1.2042,3.2477,.8912;2.7116,.9548,-3.1804;1.7454,1.342,-3.3587;3.7013,1.9623,-1.0817;4.2244,1.3453,-.5426;3.1242,1.3795,-2.3391;3.052,2.3412,-.4555;-.3861,-4.1464,-.5245;-1.3215,-4.206,-.1842;-3.6836,-.6639,1.7309;-2.842,-.5801,2.1887;1.8829,2.5499,.9091;1.3839,1.7155,.8386;-.4658,4.0433,.5545;-1.1581,3.8244,1.2446;-.5702,4.9679,.3222;-4.2588,1.9502,.8163;-5.1585,2.2829,.8108;-4.0259,1.7331,-.1276;2.6892,-1.4727,-.0543;2.4637,-2.2877,.4631;3.4995,-1.0654,.3179;4.6751,.1029,.8707;5.5836,-.1181,1.0838;4.2768,.5275,1.6815;-2.9105,-4.1262,.201;-3.2422,-3.3194,-.2426;-3.0426,-3.9589,1.1373;-2.2548,3.2363,2.2446;-1.8269,2.4732,2.6468;-3.0069,2.8635,1.7445;3.432,1.2633,2.8632;2.7461,.6512,3.1551;2.9423,1.952,2.3818;-1.4523,-.147,-3.9588;-2.2942,.2385,-3.6992;-1.2315,-.7759,-3.2584;2.3686,-1.513,-2.7019;2.6052,-1.6116,-1.7498;1.4166,-1.6714,-2.7199;1.7361,-3.5606,1.2804;1.3262,-3.1528,2.0484;.991,-3.8436,.7222;-3.2676,-1.5388,-.7546;-2.3184,-1.5423,-.957;-3.3643,-1.2344,.1828;-.8139,1.9129,-1.0964;-.7532,2.7574,-.6001;-.3781,1.2502,-.5306;-3.4539,1.163,-1.5763;-3.5051,.1998,-1.4292;-2.5134,1.4058,-1.4683;.4118,1.7974,-3.5207;-.1975,1.1202,-3.8883;.0156,1.9915,-2.6452;-.5039,-1.6584,-1.601;-.4049,-2.5855,-1.287;-.1738,-1.1038,-.8764; -1926.03259062 3452.43079201 -5378.46338263 -9552.10898484 4173.64560221 -3840.12437296 1914.09178234 2.00623837 120.999740727060 120.999740727060 241.999481454120 -124.375512626997 -10.912813209332 -135.288325836330 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -681.6534 -681.5268 -681.4427 -531.4096 -531.1657 -531.0450 -530.9913 -530.9831 -530.9148 -530.8977 -530.7909 -530.7091 -530.6696 -530.6090 -530.5697 -530.5552 -530.5378 -530.5136 -530.4886 -530.4543 -530.4196 -530.4106 -530.3916 -530.3902 -191.9690 -35.5005 -34.2555 -34.1142 -31.9721 -31.3398 -31.2409 -31.0939 -31.0174 -30.9312 -30.8758 -30.8102 -30.7287 -30.7047 -30.6047 -30.5493 -30.4744 -30.4247 -30.3398 -30.3097 -30.2382 -30.1667 -30.1148 -29.9239 -29.7878 -17.4952 -17.3661 -17.3370 -17.1538 -17.1087 -17.0118 -16.9105 -16.8768 -16.7814 -16.6993 -16.6050 -16.5770 -16.5303 -16.4689 -16.4255 -16.3810 -16.3404 -16.3291 -16.3026 -16.2661 -16.2214 -16.2088 -15.8412 -15.1168 -15.0688 -14.3835 -14.0583 -13.8740 -13.7958 -13.6916 -13.5302 -13.3874 -13.2573 -13.0133 -13.0033 -12.8724 -12.7831 -12.7426 -12.6771 -12.5902 -12.4980 -12.3719 -12.2872 -12.2158 -12.1467 -12.0715 -12.0469 -11.7938 -11.7346 -11.7027 -11.4236 -11.1988 -10.9968 -10.8801 -10.8593 -10.8209 -10.7681 -10.7537 -10.6534 -10.5723 -10.5407 -10.4581 -10.4215 -10.3930 -10.3866 -10.3476 -10.2912 -10.2510 -10.2340 -10.2300 -10.1921 -10.1085 1.5078 2.4779 2.5454 3.0112 3.1821 3.6660 3.7862 4.1065 4.2358 4.3707 4.5718 4.6168 5.0807 5.3538 5.5812 5.6693 6.0571 6.5838 6.6372 7.0273 7.1020 7.3541 7.4166 7.5167 7.7662 7.8672 7.9319 8.1276 8.2872 8.4304 8.6116 8.6663 8.7223 8.8713 8.9336 9.0478 9.0858 9.1405 9.2903 9.4522 9.5205 9.6632 9.8338 10.0886 10.4767 11.0189 12.5921 13.8534 14.5846 15.4536 20.2697 20.3436 21.0299 21.5886 22.0202 22.3007 22.3426 22.4305 22.7220 22.7781 22.7984 23.0031 23.1476 23.1959 23.3884 23.5468 23.5858 23.6841 23.9373 23.9736 24.0977 24.2837 24.3396 24.5339 24.5789 24.8751 25.1297 25.1727 25.3038 25.4794 25.6045 25.7355 26.0438 26.1176 26.1588 26.3069 26.4542 26.5485 26.7903 26.8116 26.8790 27.0280 27.0707 27.2357 27.5767 27.6505 27.8275 27.9898 28.1189 28.1631 28.5303 28.7691 28.8377 29.0964 29.3943 29.5766 29.6049 29.6991 29.7505 29.8501 29.9947 30.2357 30.4146 30.4563 30.5877 30.8719 30.8940 31.0247 31.1479 31.4633 31.5292 31.5823 31.6720 31.8580 31.9359 32.0635 32.2269 32.4330 32.4897 32.6666 32.6892 32.8090 32.8889 32.9361 33.0118 33.2307 33.3113 33.4610 33.5932 33.7784 34.1269 34.5610 34.6421 34.8401 35.0478 35.3355 35.4449 35.6075 36.0629 36.3891 36.5032 36.6618 36.8301 36.8767 37.0085 37.2780 37.5713 37.7213 37.8843 38.1700 38.4733 38.6929 38.9097 39.4907 39.6439 40.1777 40.4119 41.2385 41.4277 41.6510 42.4663 42.5250 45.2360 46.0737 46.3012 46.4457 46.7350 46.8033 46.8396 47.1019 47.3396 47.4088 47.4719 47.5801 47.6355 47.6533 47.6816 47.7252 47.7668 47.8403 47.8576 47.8818 47.8965 47.8998 47.9152 47.9498 47.9848 48.0239 48.0818 48.1035 48.1242 48.1685 48.1865 48.2155 48.2454 48.2806 48.2948 48.3370 48.3478 48.3694 48.3945 48.4221 48.4669 48.4841 48.5408 48.5970 48.6153 48.7157 48.7705 48.7936 48.8858 49.0194 49.0637 49.1838 49.2977 49.4580 49.4899 49.5911 49.6822 49.8640 49.9856 50.1686 50.1790 50.5950 50.9712 51.0898 51.3470 51.6629 51.9341 52.0757 52.1527 52.5217 52.7261 52.9045 53.0520 53.2135 53.3076 53.4270 53.5719 53.7183 53.8082 54.0583 54.3043 54.4407 54.6489 54.7662 54.9548 55.0707 55.9802 56.4175 57.2808 58.2192 62.8839 66.0345 66.4270 66.5942 67.0360 67.1794 67.4203 67.5582 67.6605 67.8852 68.0449 68.2111 68.7555 68.7804 69.2019 69.4037 69.4383 69.5931 69.9577 70.3207 70.5849 70.7330 71.6216 71.9476 72.6954 72.9119 72.9461 73.2469 73.2728 73.7659 73.8206 73.9913 74.0534 74.2532 74.5000 74.7655 74.9156 75.0818 75.0919 75.2182 75.5136 75.5962 75.6152 76.0111 76.3274 78.6334 79.7004 84.6620 88.0407 88.9188 89.1687 270.7521 686.4368 687.8238 688.1868 688.9590 689.7802 690.0279 691.7671 692.1961 692.8300 693.0390 693.7218 694.1042 694.6489 694.8683 695.2137 695.6335 695.7870 696.2972 696.5792 697.3568 698.1695 891.3573 891.4506 899.6679 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H 0.706143 -0.414455 -0.409306 -0.404317 -0.822260 0.475362 0.488138 0.446566 0.439382 0.461608 -0.903940 0.498066 -0.902739 0.454326 0.495864 0.460189 -0.882212 0.473736 -0.878454 0.455902 -0.912970 0.456626 -0.892124 0.475087 0.437756 -0.885300 0.436697 0.466149 -0.939526 0.473245 0.469137 -0.888000 0.437570 0.467820 -0.860073 0.459095 0.436704 -0.882494 0.447476 0.458853 -0.872630 0.453361 0.455173 -0.856775 0.431463 0.446343 -0.880707 0.467669 0.433964 -0.864556 0.449273 0.455577 -0.905651 0.427943 0.451729 -0.920889 0.464078 0.462748 -0.903740 0.441436 0.449277 -0.909531 0.463793 0.458782 -0.911547 0.463099 0.450987 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H 4.2939 9.4145 9.4093 9.4043 8.8223 0.5246 0.5119 0.5534 0.5606 0.5384 8.9039 0.5019 8.9027 0.5457 0.5041 0.5398 8.8822 0.5263 8.8785 0.5441 8.9130 0.5434 8.8921 0.5249 0.5622 8.8853 0.5633 0.5339 8.9395 0.5268 0.5309 8.8880 0.5624 0.5322 8.8601 0.5409 0.5633 8.8825 0.5525 0.5411 8.8726 0.5466 0.5448 8.8568 0.5685 0.5537 8.8807 0.5323 0.5660 8.8646 0.5507 0.5444 8.9057 0.5721 0.5483 8.9209 0.5359 0.5373 8.9037 0.5586 0.5507 8.9095 0.5362 0.5412 8.9115 0.5369 0.5490 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7061 -0.4145 -0.4093 -0.4043 -0.8223 0.4754 0.4881 0.4466 0.4394 0.4616 -0.9039 0.4981 -0.9027 0.4543 0.4959 0.4602 -0.8822 0.4737 -0.8785 0.4559 -0.9130 0.4566 -0.8921 0.4751 0.4378 -0.8853 0.4367 0.4661 -0.9395 0.4732 0.4691 -0.8880 0.4376 0.4678 -0.8601 0.4591 0.4367 -0.8825 0.4475 0.4589 -0.8726 0.4534 0.4552 -0.8568 0.4315 0.4463 -0.8807 0.4677 0.4340 -0.8646 0.4493 0.4556 -0.9057 0.4279 0.4517 -0.9209 0.4641 0.4627 -0.9037 0.4414 0.4493 -0.9095 0.4638 0.4588 -0.9115 0.4631 0.4510 3.6588 0.9835 0.9981 1.0069 1.8349 0.7954 0.7909 0.8199 0.7886 0.8081 1.6690 0.7747 1.6601 0.8109 0.7812 0.8107 1.6937 0.8020 1.6733 0.7941 1.6695 0.8110 1.6816 0.7987 0.7917 1.6818 0.7916 0.8097 1.6577 0.8034 0.8031 1.6797 0.7915 0.8072 1.6916 0.8110 0.7922 1.6733 0.8013 0.8105 1.6886 0.7993 0.8076 1.6797 0.8099 0.8111 1.6840 0.8035 0.8184 1.6923 0.7902 0.8086 1.6645 0.8379 0.8246 1.6668 0.8112 0.8042 1.6542 0.8291 0.8184 1.6616 0.8084 0.8111 1.6733 0.8118 0.8152 3.6588 0.9835 0.9981 1.0069 1.8349 0.7954 0.7909 0.8199 0.7886 0.8081 1.6690 0.7747 1.6601 0.8109 0.7812 0.8107 1.6937 0.8020 1.6733 0.7941 1.6695 0.8110 1.6816 0.7987 0.7917 1.6818 0.7916 0.8097 1.6577 0.8034 0.8031 1.6797 0.7915 0.8072 1.6916 0.8110 0.7922 1.6733 0.8013 0.8105 1.6886 0.7993 0.8076 1.6797 0.8099 0.8111 1.6840 0.8035 0.8184 1.6923 0.7902 0.8086 1.6645 0.8379 0.8246 1.6668 0.8112 0.8042 1.6542 0.8291 0.8184 1.6616 0.8084 0.8111 1.6733 0.8118 0.8152 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9064 0.8830 0.9028 0.8269 0.6180 0.1197 0.1063 0.1627 0.5523 0.2346 0.7029 0.1148 0.7864 0.6954 0.1095 0.5050 0.5471 0.2663 0.7044 0.2301 0.6767 0.1052 0.1329 0.6100 0.1051 0.1519 0.1881 0.7447 0.1776 0.6719 0.1029 0.5981 0.7872 0.1482 0.1974 0.7887 0.6131 0.1254 0.1922 0.6219 0.6543 0.1474 0.1765 0.1419 0.7881 0.6080 0.1962 0.6780 0.7897 0.1315 0.7516 0.6836 0.7408 0.7060 0.7753 0.7292 0.1408 0.6538 0.7497 0.7668 0.7007 0.7072 0.6377 0.1294 0.1180 0.6571 0.6817 0.1250 0.1361 0.6933 0.6860 0.6683 0.6717 0.6532 0.6984 0 1 0 2 0 3 0 4 4 5 4 21 4 57 5 28 6 10 6 46 7 18 7 25 8 16 9 20 9 22 10 11 10 14 11 61 12 13 12 14 12 15 13 31 15 20 16 17 16 51 16 65 17 34 18 19 18 54 20 21 20 42 22 23 22 24 22 56 23 37 25 26 25 27 25 39 27 58 28 29 28 30 28 47 29 49 30 31 31 32 31 33 33 40 34 35 34 36 35 52 37 38 37 39 40 41 40 42 43 44 43 45 43 62 46 47 46 48 49 50 49 51 52 53 52 54 52 59 53 64 55 56 55 57 55 60 55 63 58 59 58 60 61 62 61 63 64 65 64 66 -0.035854271 -1925.822653873744 -0.67842 0.34198 -0.33644 4.58680 -4.43333 0.15346 -18.97186 19.55072 0.57886 0.68690 1.74595 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 66 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H 1 2 2 2 3 4 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;11;19;17;21;13;23;26;29;32;35;38;41;44;47;50;53;56;59;62;65/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;;;;;;;/rA:67nB4FFFOHHHHHO3HOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s41;;s44;s44;;s47;s47;;s50;s50;;s53;s53;;s56;s56;;s59;s59;;s62;s62;;s65;s65;/rC:.0315,-.3808,1.8688;-.6787,-1.5857,1.7527;-.8538,.6004,2.353;1.0783,-.5703,2.7885;.5577,.0621,.5755;1.3787,-.4368,.3405;2.6221,-.0559,-3.0363;-3.9848,.2471,1.5726;-.2569,-4.9074,-1.0954;1.2042,3.2477,.8912;2.7116,.9548,-3.1804;1.7454,1.342,-3.3587;3.7013,1.9623,-1.0817;4.2244,1.3453,-.5426;3.1242,1.3795,-2.3391;3.052,2.3412,-.4555;-.3861,-4.1464,-.5245;-1.3215,-4.206,-.1842;-3.6836,-.6639,1.7309;-2.842,-.5801,2.1887;1.8829,2.5499,.9091;1.3839,1.7155,.8386;-.4658,4.0433,.5545;-1.1581,3.8244,1.2446;-.5702,4.9679,.3222;-4.2588,1.9502,.8163;-5.1585,2.2829,.8108;-4.0259,1.7331,-.1276;2.6892,-1.4727,-.0543;2.4637,-2.2877,.4631;3.4995,-1.0654,.3179;4.6751,.1029,.8707;5.5836,-.1181,1.0838;4.2768,.5275,1.6815;-2.9105,-4.1262,.201;-3.2422,-3.3194,-.2426;-3.0426,-3.9589,1.1373;-2.2548,3.2363,2.2446;-1.8269,2.4732,2.6468;-3.0069,2.8635,1.7445;3.432,1.2633,2.8632;2.7461,.6512,3.1551;2.9423,1.952,2.3818;-1.4523,-.147,-3.9588;-2.2942,.2385,-3.6992;-1.2315,-.7759,-3.2584;2.3686,-1.513,-2.7019;2.6052,-1.6116,-1.7498;1.4166,-1.6714,-2.7199;1.7361,-3.5606,1.2804;1.3262,-3.1528,2.0484;.991,-3.8436,.7222;-3.2676,-1.5388,-.7546;-2.3184,-1.5423,-.957;-3.3643,-1.2344,.1828;-.8139,1.9129,-1.0964;-.7532,2.7574,-.6001;-.3781,1.2502,-.5306;-3.4539,1.163,-1.5763;-3.5051,.1998,-1.4292;-2.5134,1.4058,-1.4683;.4118,1.7974,-3.5207;-.1975,1.1202,-3.8883;.0156,1.9915,-2.6452;-.5039,-1.6584,-1.601;-.4049,-2.5855,-1.287;-.1738,-1.1038,-.8764; 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 1687 RIJ-ON(X) (HFX calculated with O(N)) on functions 1687 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 242 Dim 459 ENuc 3452.4307920138 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 1.952e-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 0.081 sec Total time needed 0.138 sec 0 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;11;19;17;21;13;23;26;29;32;35;38;41;44;47;50;53;56;59;62;65/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;;;;;;;/rA:67nB4FFFOHHHHHO3HOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s41;;s44;s44;;s47;s47;;s50;s50;;s53;s53;;s56;s56;;s59;s59;;s62;s62;;s65;s65;/rC:.0315,-.3808,1.8688;-.6787,-1.5857,1.7527;-.8538,.6004,2.353;1.0783,-.5703,2.7885;.5577,.0621,.5755;1.3787,-.4368,.3405;2.6221,-.0559,-3.0363;-3.9848,.2471,1.5726;-.2569,-4.9074,-1.0954;1.2042,3.2477,.8912;2.7116,.9548,-3.1804;1.7454,1.342,-3.3587;3.7013,1.9623,-1.0817;4.2244,1.3453,-.5426;3.1242,1.3795,-2.3391;3.052,2.3412,-.4555;-.3861,-4.1464,-.5245;-1.3215,-4.206,-.1842;-3.6836,-.6639,1.7309;-2.842,-.5801,2.1887;1.8829,2.5499,.9091;1.3839,1.7155,.8386;-.4658,4.0433,.5545;-1.1581,3.8244,1.2446;-.5702,4.9679,.3222;-4.2588,1.9502,.8163;-5.1585,2.2829,.8108;-4.0259,1.7331,-.1276;2.6892,-1.4727,-.0543;2.4637,-2.2877,.4631;3.4995,-1.0654,.3179;4.6751,.1029,.8707;5.5836,-.1181,1.0838;4.2768,.5275,1.6815;-2.9105,-4.1262,.201;-3.2422,-3.3194,-.2426;-3.0426,-3.9589,1.1373;-2.2548,3.2363,2.2446;-1.8269,2.4732,2.6468;-3.0069,2.8635,1.7445;3.432,1.2633,2.8632;2.7461,.6512,3.1551;2.9423,1.952,2.3818;-1.4523,-.147,-3.9588;-2.2942,.2385,-3.6992;-1.2315,-.7759,-3.2584;2.3686,-1.513,-2.7019;2.6052,-1.6116,-1.7498;1.4166,-1.6714,-2.7199;1.7361,-3.5606,1.2804;1.3262,-3.1528,2.0484;.991,-3.8436,.7222;-3.2676,-1.5388,-.7546;-2.3184,-1.5423,-.957;-3.3643,-1.2344,.1828;-.8139,1.9129,-1.0964;-.7532,2.7574,-.6001;-.3781,1.2502,-.5306;-3.4539,1.163,-1.5763;-3.5051,.1998,-1.4292;-2.5134,1.4058,-1.4683;.4118,1.7974,-3.5207;-.1975,1.1202,-3.8883;.0156,1.9915,-2.6452;-.5039,-1.6584,-1.601;-.4049,-2.5855,-1.287;-.1738,-1.1038,-.8764; -1926.03259867 3452.43079201 -5378.46339068 -9552.10938859 4173.64599790 -3840.12487665 1914.09227798 2.00623811 120.999740728184 120.999740728184 241.999481456369 -124.375527245530 -10.912813735600 -135.288340981130 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -681.6523 -681.5271 -681.4431 -531.4096 -531.1649 -531.0454 -530.9923 -530.9829 -530.9156 -530.8976 -530.7909 -530.7093 -530.6698 -530.6097 -530.5694 -530.5557 -530.5377 -530.5142 -530.4902 -530.4545 -530.4197 -530.4112 -530.3913 -530.3895 -191.9693 -35.5005 -34.2554 -34.1144 -31.9721 -31.3396 -31.2409 -31.0941 -31.0174 -30.9313 -30.8759 -30.8104 -30.7288 -30.7047 -30.6048 -30.5495 -30.4744 -30.4247 -30.3398 -30.3098 -30.2382 -30.1668 -30.1150 -29.9239 -29.7879 -17.4953 -17.3661 -17.3370 -17.1536 -17.1087 -17.0120 -16.9104 -16.8768 -16.7814 -16.6995 -16.6051 -16.5770 -16.5304 -16.4690 -16.4254 -16.3811 -16.3407 -16.3291 -16.3026 -16.2661 -16.2213 -16.2088 -15.8413 -15.1169 -15.0687 -14.3835 -14.0582 -13.8740 -13.7959 -13.6915 -13.5303 -13.3875 -13.2573 -13.0134 -13.0033 -12.8724 -12.7831 -12.7427 -12.6771 -12.5902 -12.4981 -12.3719 -12.2872 -12.2159 -12.1467 -12.0715 -12.0469 -11.7939 -11.7347 -11.7028 -11.4236 -11.1990 -10.9966 -10.8803 -10.8593 -10.8207 -10.7680 -10.7539 -10.6534 -10.5724 -10.5409 -10.4583 -10.4215 -10.3929 -10.3866 -10.3475 -10.2913 -10.2511 -10.2341 -10.2305 -10.1921 -10.1084 1.5078 2.4779 2.5454 3.0111 3.1821 3.6659 3.7861 4.1065 4.2357 4.3707 4.5718 4.6168 5.0807 5.3538 5.5812 5.6692 6.0571 6.5838 6.6372 7.0273 7.1020 7.3541 7.4167 7.5167 7.7663 7.8672 7.9319 8.1275 8.2872 8.4303 8.6116 8.6664 8.7222 8.8713 8.9336 9.0478 9.0859 9.1404 9.2903 9.4522 9.5204 9.6632 9.8337 10.0885 10.4767 11.0188 12.5919 13.8533 14.5845 15.4534 20.2697 20.3436 21.0299 21.5885 22.0202 22.3008 22.3426 22.4305 22.7220 22.7781 22.7984 23.0032 23.1476 23.1959 23.3883 23.5468 23.5858 23.6841 23.9372 23.9736 24.0978 24.2838 24.3396 24.5338 24.5790 24.8751 25.1296 25.1727 25.3037 25.4793 25.6045 25.7354 26.0438 26.1176 26.1587 26.3068 26.4542 26.5485 26.7903 26.8116 26.8789 27.0279 27.0708 27.2356 27.5767 27.6504 27.8274 27.9898 28.1189 28.1631 28.5302 28.7691 28.8376 29.0963 29.3942 29.5765 29.6049 29.6991 29.7505 29.8501 29.9946 30.2357 30.4146 30.4562 30.5876 30.8719 30.8941 31.0247 31.1478 31.4632 31.5292 31.5823 31.6720 31.8580 31.9359 32.0635 32.2269 32.4329 32.4897 32.6665 32.6892 32.8090 32.8888 32.9361 33.0119 33.2307 33.3112 33.4609 33.5932 33.7784 34.1268 34.5609 34.6420 34.8401 35.0477 35.3354 35.4449 35.6075 36.0629 36.3891 36.5032 36.6618 36.8301 36.8767 37.0085 37.2780 37.5713 37.7213 37.8842 38.1700 38.4732 38.6928 38.9097 39.4907 39.6439 40.1776 40.4119 41.2384 41.4277 41.6510 42.4662 42.5251 45.2360 46.0736 46.3011 46.4457 46.7350 46.8033 46.8396 47.1020 47.3396 47.4089 47.4720 47.5801 47.6355 47.6534 47.6817 47.7252 47.7668 47.8403 47.8577 47.8816 47.8965 47.8998 47.9152 47.9498 47.9847 48.0237 48.0817 48.1035 48.1242 48.1685 48.1864 48.2155 48.2453 48.2806 48.2949 48.3370 48.3478 48.3693 48.3943 48.4222 48.4668 48.4840 48.5408 48.5970 48.6152 48.7156 48.7705 48.7936 48.8858 49.0194 49.0637 49.1837 49.2976 49.4580 49.4900 49.5911 49.6822 49.8641 49.9856 50.1685 50.1789 50.5950 50.9712 51.0897 51.3470 51.6629 51.9341 52.0757 52.1527 52.5217 52.7261 52.9045 53.0520 53.2134 53.3075 53.4270 53.5719 53.7183 53.8082 54.0583 54.3042 54.4407 54.6489 54.7662 54.9547 55.0707 55.9802 56.4175 57.2807 58.2191 62.8837 66.0344 66.4269 66.5942 67.0359 67.1794 67.4201 67.5582 67.6605 67.8851 68.0449 68.2111 68.7557 68.7805 69.2018 69.4037 69.4383 69.5930 69.9577 70.3206 70.5850 70.7329 71.6215 71.9474 72.6954 72.9117 72.9460 73.2467 73.2729 73.7659 73.8207 73.9913 74.0535 74.2531 74.5001 74.7655 74.9157 75.0820 75.0918 75.2182 75.5137 75.5961 75.6151 76.0110 76.3274 78.6334 79.7004 84.6619 88.0407 88.9186 89.1686 270.7518 686.4368 687.8235 688.1865 688.9590 689.7797 690.0276 691.7666 692.1962 692.8298 693.0388 693.7214 694.1043 694.6491 694.8682 695.2136 695.6333 695.7868 696.2970 696.5790 697.3565 698.1694 891.3579 891.4502 899.6679 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H 0.706134 -0.414457 -0.409294 -0.404318 -0.822258 0.475362 0.488139 0.446564 0.439377 0.461609 -0.903940 0.498066 -0.902738 0.454328 0.495864 0.460188 -0.882199 0.473732 -0.878452 0.455903 -0.912970 0.456627 -0.892140 0.475092 0.437763 -0.885297 0.436695 0.466147 -0.939532 0.473250 0.469140 -0.888009 0.437574 0.467824 -0.860074 0.459097 0.436703 -0.882490 0.447473 0.458853 -0.872636 0.453364 0.455176 -0.856781 0.431466 0.446347 -0.880709 0.467671 0.433965 -0.864577 0.449284 0.455583 -0.905661 0.427949 0.451731 -0.920888 0.464080 0.462748 -0.903731 0.441433 0.449275 -0.909535 0.463795 0.458783 -0.911554 0.463101 0.450989 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H 4.2939 9.4145 9.4093 9.4043 8.8223 0.5246 0.5119 0.5534 0.5606 0.5384 8.9039 0.5019 8.9027 0.5457 0.5041 0.5398 8.8822 0.5263 8.8785 0.5441 8.9130 0.5434 8.8921 0.5249 0.5622 8.8853 0.5633 0.5339 8.9395 0.5268 0.5309 8.8880 0.5624 0.5322 8.8601 0.5409 0.5633 8.8825 0.5525 0.5411 8.8726 0.5466 0.5448 8.8568 0.5685 0.5537 8.8807 0.5323 0.5660 8.8646 0.5507 0.5444 8.9057 0.5721 0.5483 8.9209 0.5359 0.5373 8.9037 0.5586 0.5507 8.9095 0.5362 0.5412 8.9116 0.5369 0.5490 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7061 -0.4145 -0.4093 -0.4043 -0.8223 0.4754 0.4881 0.4466 0.4394 0.4616 -0.9039 0.4981 -0.9027 0.4543 0.4959 0.4602 -0.8822 0.4737 -0.8785 0.4559 -0.9130 0.4566 -0.8921 0.4751 0.4378 -0.8853 0.4367 0.4661 -0.9395 0.4732 0.4691 -0.8880 0.4376 0.4678 -0.8601 0.4591 0.4367 -0.8825 0.4475 0.4589 -0.8726 0.4534 0.4552 -0.8568 0.4315 0.4463 -0.8807 0.4677 0.4340 -0.8646 0.4493 0.4556 -0.9057 0.4279 0.4517 -0.9209 0.4641 0.4627 -0.9037 0.4414 0.4493 -0.9095 0.4638 0.4588 -0.9116 0.4631 0.4510 3.6588 0.9835 0.9981 1.0069 1.8349 0.7954 0.7909 0.8199 0.7886 0.8081 1.6690 0.7747 1.6601 0.8109 0.7812 0.8107 1.6937 0.8020 1.6734 0.7941 1.6695 0.8110 1.6815 0.7987 0.7917 1.6818 0.7916 0.8097 1.6577 0.8034 0.8031 1.6797 0.7915 0.8072 1.6916 0.8110 0.7922 1.6733 0.8013 0.8105 1.6886 0.7993 0.8076 1.6797 0.8098 0.8111 1.6840 0.8035 0.8184 1.6923 0.7902 0.8085 1.6645 0.8379 0.8246 1.6668 0.8112 0.8042 1.6542 0.8291 0.8184 1.6616 0.8084 0.8111 1.6733 0.8118 0.8152 3.6588 0.9835 0.9981 1.0069 1.8349 0.7954 0.7909 0.8199 0.7886 0.8081 1.6690 0.7747 1.6601 0.8109 0.7812 0.8107 1.6937 0.8020 1.6734 0.7941 1.6695 0.8110 1.6815 0.7987 0.7917 1.6818 0.7916 0.8097 1.6577 0.8034 0.8031 1.6797 0.7915 0.8072 1.6916 0.8110 0.7922 1.6733 0.8013 0.8105 1.6886 0.7993 0.8076 1.6797 0.8098 0.8111 1.6840 0.8035 0.8184 1.6923 0.7902 0.8085 1.6645 0.8379 0.8246 1.6668 0.8112 0.8042 1.6542 0.8291 0.8184 1.6616 0.8084 0.8111 1.6733 0.8118 0.8152 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9064 0.8830 0.9028 0.8269 0.6180 0.1197 0.1063 0.1627 0.5523 0.2346 0.7029 0.1148 0.7864 0.6954 0.1095 0.5050 0.5471 0.2663 0.7044 0.2301 0.6767 0.1052 0.1329 0.6100 0.1051 0.1519 0.1881 0.7447 0.1776 0.6719 0.1029 0.5981 0.7872 0.1482 0.1974 0.7887 0.6131 0.1254 0.1922 0.6219 0.6543 0.1474 0.1765 0.1419 0.7881 0.6080 0.1962 0.6780 0.7897 0.1315 0.7516 0.6836 0.7408 0.7060 0.7753 0.7292 0.1408 0.6538 0.7497 0.7668 0.7007 0.7072 0.6377 0.1294 0.1180 0.6571 0.6817 0.1250 0.1361 0.6933 0.6860 0.6683 0.6717 0.6532 0.6984 0 1 0 2 0 3 0 4 4 5 4 21 4 57 5 28 6 10 6 46 7 18 7 25 8 16 9 20 9 22 10 11 10 14 11 61 12 13 12 14 12 15 13 31 15 20 16 17 16 51 16 65 17 34 18 19 18 54 20 21 20 42 22 23 22 24 22 56 23 37 25 26 25 27 25 39 27 58 28 29 28 30 28 47 29 49 30 31 31 32 31 33 33 40 34 35 34 36 35 52 37 38 37 39 40 41 40 42 43 44 43 45 43 62 46 47 46 48 49 50 49 51 52 53 52 54 52 59 53 64 55 56 55 57 55 60 55 63 58 59 58 60 61 62 61 63 64 65 64 66 -0.035854271 -1925.822661928725 -0.67842 0.34196 -0.33646 4.58680 -4.43327 0.15353 -18.97186 19.55071 0.57885 0.68691 1.74598