Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 O H H H H H O H O H H H O H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 335.9874 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58;61/rA:63nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;;s61;s61;/rC:3.9507,-1.08,-1.1716;3.2564,-1.1642,-1.852;3.6521,-1.5984,-.408;-1.5034,2.5371,-2.4593;-1.9476,.422,-2.8998;-.6691,-.1534,-1.2232;3.0482,.4572,2.2824;2.1406,.8087,2.2474;-1.3587,3.2529,-1.013;-.4084,3.3298,-.8668;3.5104,.8979,1.5482;-1.6923,2.7234,-.2611;-2.0377,-.4034,-2.3822;-1.666,-1.1433,-2.8936;-1.5226,2.0691,-3.3425;-2.0923,2.5891,-3.9122;.2109,-.0968,-.7958;.2117,-.7275,-.027;1.4622,2.3199,-.7628;1.0177,1.4452,-.7801;2.4082,2.12,-.6232;.2961,-1.9333,1.0562;1.2303,-2.0844,1.3089;-.2588,-1.7857,1.8647;-1.9945,1.4876,1.0618;-2.3877,1.6038,1.9392;-2.5392,.7653,.6409;1.2973,1.5864,-3.7526;.3419,1.7428,-3.8114;1.5483,2.0495,-2.944;-3.1637,-2.8398,.9519;-2.4643,-3.2078,.3472;-3.8356,-3.5174,1.0402;-.2416,2.4753,4.4159;.1459,2.4289,3.5175;.4069,2.0615,4.9887;-1.4813,-1.6685,2.9995;-2.1967,-2.0796,2.4895;-1.7995,-.791,3.2636;1.6603,-1.0003,-2.8207;1.1813,-.7129,-2.0045;1.644,-.1767,-3.3542;2.9638,-1.9933,1.42;3.4389,-2.5937,1.9973;3.0395,-1.0798,1.8217;-3.5473,-.294,-.0773;-3.5245,-1.1864,.3115;-3.1941,-.3961,-.9769;-1.1332,-3.6684,-.5064;-1.0107,-3.3706,-1.4178;-.4774,-3.173,.0227;-.5029,-2.5312,-3.2746;-.4815,-3.0935,-4.0502;.3685,-2.0698,-3.2277;3.9934,1.3373,-.2186;4.0132,.427,-.6389;4.8253,1.7611,-.437;.5794,1.8158,1.9172;-.2799,1.4686,1.5886;.9252,2.3121,1.1579;-2.3912,.9864,3.838;-1.6351,1.5282,4.1661;-3.1055,1.1008,4.4663; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 1491 RIJ-ON(X) (HFX calculated with O(N)) on functions 1491 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 210 Dim 399 ENuc 2627.2997665204 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 2.847e-02 Time for diagonalization 0.039 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.542 sec Total time needed 0.583 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 4 335.9874 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58;61/rA:63nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;;s61;s61;/rC:3.9507,-1.08,-1.1716;3.2564,-1.1642,-1.852;3.6521,-1.5984,-.408;-1.5034,2.5371,-2.4593;-1.9476,.422,-2.8998;-.6691,-.1534,-1.2232;3.0482,.4572,2.2824;2.1406,.8087,2.2474;-1.3587,3.2529,-1.013;-.4084,3.3298,-.8668;3.5104,.8979,1.5482;-1.6923,2.7234,-.2611;-2.0377,-.4034,-2.3822;-1.666,-1.1433,-2.8936;-1.5226,2.0691,-3.3425;-2.0923,2.5891,-3.9122;.2109,-.0968,-.7958;.2117,-.7275,-.027;1.4622,2.3199,-.7628;1.0177,1.4452,-.7801;2.4082,2.12,-.6232;.2961,-1.9333,1.0562;1.2303,-2.0844,1.3089;-.2588,-1.7857,1.8647;-1.9945,1.4876,1.0618;-2.3877,1.6038,1.9392;-2.5392,.7653,.6409;1.2973,1.5864,-3.7526;.3419,1.7428,-3.8114;1.5483,2.0495,-2.944;-3.1637,-2.8398,.9519;-2.4643,-3.2078,.3472;-3.8356,-3.5174,1.0402;-.2416,2.4753,4.4159;.1459,2.4289,3.5175;.4069,2.0615,4.9887;-1.4813,-1.6685,2.9995;-2.1967,-2.0796,2.4895;-1.7995,-.791,3.2636;1.6603,-1.0003,-2.8207;1.1813,-.7129,-2.0045;1.644,-.1767,-3.3542;2.9638,-1.9933,1.42;3.4389,-2.5937,1.9973;3.0395,-1.0798,1.8217;-3.5473,-.294,-.0773;-3.5245,-1.1864,.3115;-3.1941,-.3961,-.9769;-1.1332,-3.6684,-.5064;-1.0107,-3.3706,-1.4178;-.4774,-3.173,.0227;-.5029,-2.5312,-3.2746;-.4815,-3.0935,-4.0502;.3685,-2.0698,-3.2277;3.9934,1.3373,-.2186;4.0132,.427,-.6389;4.8253,1.7611,-.437;.5794,1.8158,1.9172;-.2799,1.4686,1.5886;.9252,2.3121,1.1579;-2.3912,.9864,3.838;-1.6351,1.5282,4.1661;-3.1055,1.1008,4.4663; -1602.01306088 2627.29976652 -4229.31282741 -7453.84874050 3224.53591310 -3194.08899854 1592.07593766 2.00624161 105.000188252070 105.000188252070 210.000376504140 -105.222247889162 -9.404681241171 -114.626929130333 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.5638 -530.5344 -530.5294 -530.5082 -530.4261 -530.3603 -530.3138 -530.2884 -530.1660 -530.1583 -530.0783 -530.0739 -530.0719 -530.0661 -530.0381 -530.0237 -529.8651 -529.8463 -529.7527 -529.7518 -529.4347 -30.8186 -30.7024 -30.6500 -30.5773 -30.5296 -30.3942 -30.3700 -30.3177 -30.1184 -30.1155 -30.0425 -29.9831 -29.9507 -29.8664 -29.7871 -29.7070 -29.6762 -29.6020 -29.5005 -29.3480 -29.1986 -16.7400 -16.6796 -16.6228 -16.5638 -16.5499 -16.4180 -16.3013 -16.2656 -16.2222 -16.1503 -16.1473 -16.0686 -15.9650 -15.8687 -15.8444 -15.7505 -15.6645 -15.6183 -15.5951 -15.5686 -15.4242 -13.8268 -13.5568 -13.4809 -13.3661 -13.2649 -12.9751 -12.8924 -12.7414 -12.6103 -12.4514 -12.1724 -12.1528 -12.1155 -11.9203 -11.8690 -11.8327 -11.6192 -11.4845 -11.3219 -11.1445 -10.8180 -10.4130 -10.4083 -10.3752 -10.3410 -10.3045 -10.2730 -10.1806 -10.1312 -10.1066 -10.0652 -10.0202 -9.9717 -9.9403 -9.9022 -9.8794 -9.8160 -9.7628 -9.6640 -9.6205 -9.5992 -9.3479 2.0279 2.9638 3.0302 3.2177 3.6237 3.7398 4.1360 4.2425 4.6301 4.8334 5.1802 5.5014 5.6582 5.7909 6.2738 6.3378 6.5567 6.7242 7.0752 7.3106 7.6634 8.0155 8.1395 8.2912 8.3571 8.4089 8.7278 8.8107 9.0107 9.1129 9.1522 9.2722 9.3014 9.5486 9.6053 9.6549 9.7845 9.8187 9.9160 10.1305 10.4735 10.6480 20.9914 21.2441 21.7987 22.0407 22.4312 22.6204 22.9058 22.9633 23.1524 23.2403 23.3257 23.5258 23.5382 23.6507 24.0267 24.1320 24.1873 24.3574 24.4973 24.5875 24.7637 24.8440 24.9838 25.1472 25.3064 25.4565 25.7238 25.7743 25.9898 26.1654 26.3041 26.4742 26.6529 26.7972 26.8817 26.9852 27.0911 27.3484 27.4416 27.5456 27.5593 27.8343 27.9852 28.1443 28.2136 28.4104 28.6839 28.7661 28.9039 29.0329 29.2432 29.4122 29.5805 29.6781 29.7107 30.0625 30.1438 30.1880 30.4506 30.5974 30.9406 30.9906 31.1356 31.6046 31.7583 31.8350 32.0425 32.0483 32.1970 32.2373 32.4616 32.5518 32.6945 32.7729 32.9524 33.0576 33.2993 33.3700 33.5794 33.6833 34.0258 34.1457 34.2963 34.4011 34.5002 34.7138 35.1550 35.5492 36.0061 36.4931 36.5839 36.9455 37.0581 37.4057 37.6280 37.9820 38.2117 38.3517 38.5912 38.8838 38.9884 39.3941 39.6747 39.9376 40.2044 46.2492 46.6066 47.0496 47.2468 47.6059 47.9668 48.0122 48.0791 48.1031 48.1625 48.2257 48.2352 48.2630 48.3035 48.3353 48.3580 48.3817 48.3923 48.4271 48.4588 48.5003 48.5129 48.5457 48.5709 48.5836 48.6020 48.6541 48.6859 48.6896 48.7372 48.7502 48.7644 48.7686 48.8199 48.9210 48.9369 48.9770 48.9918 49.0263 49.0959 49.1162 49.1351 49.1839 49.2448 49.2630 49.3192 49.3780 49.4813 49.5009 49.6451 49.7744 50.0026 50.1905 50.3498 50.4575 50.8183 51.1664 51.2009 51.5975 51.7775 52.1359 52.5513 52.8122 52.8881 53.0925 53.3119 53.4368 53.5772 53.6851 53.7045 53.8763 54.0796 54.1411 54.2361 54.3917 54.5450 54.7154 55.0357 55.0606 55.2102 55.3486 56.3584 57.0118 57.7492 67.0240 67.5270 67.8464 67.9812 68.1694 68.2527 68.5135 68.8347 69.4559 69.6612 69.7074 69.8456 69.9847 70.0606 70.2956 70.4112 70.6805 71.0306 71.4726 72.4959 72.7105 72.9587 73.4428 73.6224 73.6619 73.7900 73.9211 74.0924 74.2670 74.3917 74.5332 75.0333 75.4390 75.6893 75.7719 76.0821 76.2793 76.4111 76.5490 76.7904 77.0894 77.3583 686.7345 687.6360 688.3100 688.8341 689.1084 691.3425 691.7328 692.3286 692.6634 692.8593 693.6933 694.5557 694.9541 695.1621 695.3857 695.6349 695.9586 696.1588 696.8549 697.4022 698.5894 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 O H H H H H O H O H H H O H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H -0.895142 0.456471 0.445103 0.470295 0.461889 0.452783 -0.899084 0.448478 -0.889226 0.444409 0.446717 0.460849 -0.916019 0.456029 -0.888196 0.432045 -0.939618 0.476296 -0.928491 0.453279 0.453553 -0.940062 0.465239 0.469968 -0.924585 0.446428 0.466873 -0.877451 0.441265 0.422019 -0.884853 0.464944 0.428336 -0.862162 0.460905 0.423848 -0.895029 0.444305 0.446470 -0.920052 0.448630 0.454270 -0.885216 0.430486 0.466530 -0.911561 0.449037 0.453725 -0.897366 0.437873 0.455138 -0.880588 0.430544 0.461853 -0.891786 0.466551 0.431890 -0.908544 0.464624 0.440934 -0.880927 0.458169 0.426908 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 O H H H H H O H O H H H O H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H 8.8951 0.5435 0.5549 0.5297 0.5381 0.5472 8.8991 0.5515 8.8892 0.5556 0.5533 0.5392 8.9160 0.5440 8.8882 0.5680 8.9396 0.5237 8.9285 0.5467 0.5464 8.9401 0.5348 0.5300 8.9246 0.5536 0.5331 8.8775 0.5587 0.5780 8.8849 0.5351 0.5717 8.8622 0.5391 0.5762 8.8950 0.5557 0.5535 8.9201 0.5514 0.5457 8.8852 0.5695 0.5335 8.9116 0.5510 0.5463 8.8974 0.5621 0.5449 8.8806 0.5695 0.5381 8.8918 0.5334 0.5681 8.9085 0.5354 0.5591 8.8809 0.5418 0.5731 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 -0.8951 0.4565 0.4451 0.4703 0.4619 0.4528 -0.8991 0.4485 -0.8892 0.4444 0.4467 0.4608 -0.9160 0.4560 -0.8882 0.4320 -0.9396 0.4763 -0.9285 0.4533 0.4536 -0.9401 0.4652 0.4700 -0.9246 0.4464 0.4669 -0.8775 0.4413 0.4220 -0.8849 0.4649 0.4283 -0.8622 0.4609 0.4238 -0.8950 0.4443 0.4465 -0.9201 0.4486 0.4543 -0.8852 0.4305 0.4665 -0.9116 0.4490 0.4537 -0.8974 0.4379 0.4551 -0.8806 0.4305 0.4619 -0.8918 0.4666 0.4319 -0.9085 0.4646 0.4409 -0.8809 0.4582 0.4269 1.6606 0.8127 0.8162 0.8048 0.8078 0.8238 1.6530 0.8187 1.6655 0.8065 0.8185 0.8110 1.6622 0.8129 1.6756 0.7953 1.6485 0.8027 1.6478 0.8165 0.8180 1.6500 0.8076 0.8075 1.6579 0.8128 0.8135 1.6550 0.8213 0.8319 1.6706 0.8102 0.7983 1.6756 0.8070 0.8009 1.6502 0.8166 0.8198 1.6671 0.8218 0.8178 1.6769 0.7969 0.8066 1.6426 0.8201 0.8097 1.6494 0.8215 0.8115 1.6700 0.7972 0.8100 1.6716 0.8096 0.7957 1.6759 0.8112 0.8250 1.6648 0.8146 0.7996 1.6606 0.8127 0.8162 0.8048 0.8078 0.8238 1.6530 0.8187 1.6655 0.8065 0.8185 0.8110 1.6622 0.8129 1.6756 0.7953 1.6485 0.8027 1.6478 0.8165 0.8180 1.6500 0.8076 0.8075 1.6579 0.8128 0.8135 1.6550 0.8213 0.8319 1.6706 0.8102 0.7983 1.6756 0.8070 0.8009 1.6502 0.8166 0.8198 1.6671 0.8218 0.8178 1.6769 0.7969 0.8066 1.6426 0.8201 0.8097 1.6494 0.8215 0.8115 1.6700 0.7972 0.8100 1.6716 0.8096 0.7957 1.6759 0.8112 0.8250 1.6648 0.8146 0.7996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6895 0.7188 0.2060 0.1218 0.1934 0.6077 0.6654 0.1380 0.1510 0.6597 0.7022 0.7044 0.1987 0.1144 0.7456 0.6808 0.1131 0.1271 0.6872 0.1067 0.1194 0.7925 0.6099 0.1321 0.1712 0.1832 0.6671 0.6853 0.1092 0.1271 0.6548 0.6219 0.1282 0.1471 0.1807 0.7203 0.6111 0.1394 0.1972 0.7230 0.7545 0.1361 0.6186 0.7954 0.1224 0.1884 0.6753 0.8016 0.1686 0.1316 0.7179 0.7137 0.1013 0.6391 0.6832 0.1627 0.7938 0.6031 0.6947 0.7015 0.7380 0.6823 0.7941 0.6440 0.5989 0.7923 0.6583 0.7101 0.6446 0.7973 0 1 0 2 0 55 1 39 3 8 3 14 4 12 4 14 5 12 5 16 6 7 6 10 6 44 7 57 8 9 8 11 10 54 11 24 12 13 12 47 13 51 14 15 16 17 16 19 16 40 17 21 18 19 18 20 18 59 20 54 21 22 21 23 21 50 22 42 23 36 24 25 24 26 24 58 26 45 27 28 27 29 27 41 30 31 30 32 30 46 31 48 33 34 33 35 33 61 34 57 36 37 36 38 38 60 39 40 39 41 39 53 42 43 42 44 45 46 45 47 48 49 48 50 51 52 51 53 54 55 54 56 57 58 57 59 60 61 60 62 -0.032324325 -1601.829686553334 -0.03236 -0.02881 -0.06116 -0.44949 -0.00243 -0.45191 0.00791 0.18955 0.19746 0.49695 1.26314 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 O H H H H H O H O H H H O H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 335.9874 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58;61/rA:63nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;;s61;s61;/rC:3.951,-1.08,-1.1742;3.2553,-1.1637,-1.8532;3.6534,-1.5979,-.4099;-1.5031,2.5382,-2.4599;-1.948,.4219,-2.8997;-.6696,-.1555,-1.2228;3.0498,.4573,2.2817;2.1422,.809,2.2476;-1.3594,3.2535,-1.0126;-.4091,3.3309,-.8664;3.5111,.8978,1.5467;-1.6927,2.7237,-.2608;-2.0386,-.403,-2.3815;-1.6681,-1.1434,-2.8929;-1.5226,2.0692,-3.3425;-2.0923,2.5889,-3.9125;.2108,-.0986,-.7964;.2124,-.7288,-.0271;1.461,2.3187,-.7688;1.019,1.4426,-.7775;2.4061,2.1235,-.6161;.2964,-1.9338,1.0574;1.2307,-2.084,1.3096;-.2576,-1.7853,1.8664;-1.9957,1.4887,1.0613;-2.3902,1.6063,1.9379;-2.5406,.7665,.6401;1.2976,1.5869,-3.7527;.3422,1.7432,-3.8117;1.5481,2.0496,-2.9437;-3.1611,-2.8395,.957;-2.4674,-3.1965,.3389;-3.8334,-3.5173,1.0394;-.2432,2.4747,4.4157;.1464,2.4281,3.5183;.4036,2.0601,4.9899;-1.4813,-1.6664,2.9986;-2.1979,-2.0806,2.4939;-1.8019,-.7902,3.2649;1.6588,-1.0005,-2.8228;1.1866,-.7091,-2.0038;1.6466,-.1766,-3.3558;2.9652,-1.9939,1.4188;3.4413,-2.5936,1.9959;3.0393,-1.0805,1.8211;-3.5491,-.2938,-.0752;-3.5252,-1.1863,.3134;-3.1957,-.3958,-.9749;-1.133,-3.6698,-.5038;-1.0109,-3.3758,-1.4165;-.4758,-3.1732,.0225;-.5046,-2.5298,-3.2772;-.4823,-3.0941,-4.0511;.3702,-2.0753,-3.2254;3.9928,1.3382,-.2224;4.0214,.4245,-.6344;4.8251,1.7636,-.436;.5788,1.8157,1.9172;-.2791,1.4665,1.5868;.9275,2.3079,1.1563;-2.396,.9907,3.8346;-1.6332,1.5196,4.1691;-3.1076,1.103,4.4662; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 1491 RIJ-ON(X) (HFX calculated with O(N)) on functions 1491 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 210 Dim 399 ENuc 2627.0163609854 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 2.850e-02 Time for diagonalization 0.039 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.103 sec Total time needed 0.143 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 4 335.9874 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58;61/rA:63nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;;s61;s61;/rC:3.951,-1.08,-1.1742;3.2553,-1.1637,-1.8532;3.6534,-1.5979,-.4099;-1.5031,2.5382,-2.4599;-1.948,.4219,-2.8997;-.6696,-.1555,-1.2228;3.0498,.4573,2.2817;2.1422,.809,2.2476;-1.3594,3.2535,-1.0126;-.4091,3.3309,-.8664;3.5111,.8978,1.5467;-1.6927,2.7237,-.2608;-2.0386,-.403,-2.3815;-1.6681,-1.1434,-2.8929;-1.5226,2.0692,-3.3425;-2.0923,2.5889,-3.9125;.2108,-.0986,-.7964;.2124,-.7288,-.0271;1.461,2.3187,-.7688;1.019,1.4426,-.7775;2.4061,2.1235,-.6161;.2964,-1.9338,1.0574;1.2307,-2.084,1.3096;-.2576,-1.7853,1.8664;-1.9957,1.4887,1.0613;-2.3902,1.6063,1.9379;-2.5406,.7665,.6401;1.2976,1.5869,-3.7527;.3422,1.7432,-3.8117;1.5481,2.0496,-2.9437;-3.1611,-2.8395,.957;-2.4674,-3.1965,.3389;-3.8334,-3.5173,1.0394;-.2432,2.4747,4.4157;.1464,2.4281,3.5183;.4036,2.0601,4.9899;-1.4813,-1.6664,2.9986;-2.1979,-2.0806,2.4939;-1.8019,-.7902,3.2649;1.6588,-1.0005,-2.8228;1.1866,-.7091,-2.0038;1.6466,-.1766,-3.3558;2.9652,-1.9939,1.4188;3.4413,-2.5936,1.9959;3.0393,-1.0805,1.8211;-3.5491,-.2938,-.0752;-3.5252,-1.1863,.3134;-3.1957,-.3958,-.9749;-1.133,-3.6698,-.5038;-1.0109,-3.3758,-1.4165;-.4758,-3.1732,.0225;-.5046,-2.5298,-3.2772;-.4823,-3.0941,-4.0511;.3702,-2.0753,-3.2254;3.9928,1.3382,-.2224;4.0214,.4245,-.6344;4.8251,1.7636,-.436;.5788,1.8157,1.9172;-.2791,1.4665,1.5868;.9275,2.3079,1.1563;-2.396,.9907,3.8346;-1.6332,1.5196,4.1691;-3.1076,1.103,4.4662; -1602.01295528 2627.01636099 -4229.02931626 -7453.29180612 3224.26248985 -3194.08714636 1592.07419108 2.00624265 105.000175509937 105.000175509937 210.000351019874 -105.221885873760 -9.404540521278 -114.626426395038 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.5559 -530.5402 -530.5181 -530.5164 -530.4371 -530.3618 -530.3182 -530.2862 -530.1627 -530.1510 -530.0834 -530.0746 -530.0686 -530.0622 -530.0399 -530.0272 -529.8555 -529.8253 -529.7614 -529.7505 -529.4388 -30.8191 -30.6992 -30.6524 -30.5687 -30.5346 -30.3941 -30.3723 -30.3160 -30.1151 -30.1097 -30.0403 -29.9821 -29.9508 -29.8710 -29.7790 -29.7082 -29.6746 -29.6020 -29.4951 -29.3490 -29.1972 -16.7297 -16.6841 -16.6219 -16.5572 -16.5495 -16.4186 -16.2987 -16.2663 -16.2183 -16.1520 -16.1454 -16.0717 -15.9663 -15.8716 -15.8442 -15.7493 -15.6567 -15.6104 -15.5898 -15.5678 -15.4186 -13.8286 -13.5553 -13.4803 -13.3610 -13.2651 -12.9785 -12.8866 -12.7441 -12.6040 -12.4461 -12.1717 -12.1496 -12.1183 -11.9235 -11.8620 -11.8289 -11.6231 -11.4868 -11.3227 -11.1405 -10.8192 -10.4159 -10.4089 -10.3760 -10.3341 -10.3081 -10.2707 -10.1814 -10.1303 -10.1036 -10.0610 -10.0177 -9.9798 -9.9342 -9.9090 -9.8769 -9.8143 -9.7575 -9.6706 -9.6075 -9.5950 -9.3488 2.0287 2.9654 3.0269 3.2209 3.6268 3.7368 4.1321 4.2425 4.6394 4.8357 5.1762 5.4994 5.6567 5.7929 6.2741 6.3333 6.5478 6.7344 7.0730 7.3058 7.6683 8.0147 8.1330 8.2917 8.3572 8.4060 8.7245 8.7986 9.0131 9.1187 9.1488 9.2591 9.2932 9.5431 9.5927 9.6591 9.7838 9.8072 9.9206 10.1255 10.4702 10.6496 20.9982 21.2495 21.8025 22.0379 22.4311 22.6165 22.9126 22.9619 23.1502 23.2433 23.3239 23.5151 23.5395 23.6515 24.0290 24.1383 24.1921 24.3548 24.5002 24.5917 24.7663 24.8460 24.9747 25.1440 25.3081 25.4629 25.7235 25.7773 25.9938 26.1640 26.3020 26.4758 26.6542 26.8003 26.8797 26.9848 27.0863 27.3551 27.4470 27.5430 27.5554 27.8295 27.9873 28.1399 28.2151 28.4051 28.6915 28.7699 28.9007 29.0316 29.2472 29.3945 29.5855 29.6804 29.6923 30.0570 30.1470 30.1904 30.4463 30.6087 30.9409 30.9866 31.1315 31.6033 31.7512 31.8277 32.0362 32.0437 32.1922 32.2293 32.4622 32.5392 32.6792 32.7803 32.9534 33.0540 33.2972 33.3871 33.5756 33.6780 34.0187 34.1382 34.2939 34.3924 34.4939 34.7067 35.1644 35.5578 36.0120 36.4912 36.5927 36.9546 37.0569 37.3888 37.6257 37.9821 38.2067 38.3370 38.5826 38.8671 38.9521 39.4047 39.6819 39.9101 40.2105 46.2499 46.5993 47.0464 47.2452 47.6052 47.9603 48.0118 48.0835 48.1083 48.1580 48.2272 48.2354 48.2618 48.3079 48.3347 48.3641 48.3898 48.3959 48.4276 48.4627 48.4940 48.5131 48.5465 48.5728 48.5816 48.6034 48.6560 48.6821 48.6945 48.7406 48.7512 48.7654 48.7707 48.8156 48.9290 48.9370 48.9727 48.9921 49.0288 49.0923 49.1133 49.1393 49.1898 49.2424 49.2633 49.3284 49.3831 49.4774 49.5022 49.6464 49.7792 50.0012 50.1887 50.3439 50.4514 50.8276 51.1627 51.2263 51.5959 51.7787 52.1314 52.5510 52.8182 52.8901 53.0940 53.3102 53.4247 53.5754 53.6842 53.7167 53.8788 54.0713 54.1453 54.2337 54.3917 54.5437 54.7101 55.0332 55.0653 55.1975 55.3405 56.3570 57.0115 57.7602 67.0498 67.5113 67.8540 67.9801 68.1580 68.2448 68.5068 68.7980 69.4462 69.6372 69.7010 69.8399 69.9640 70.0438 70.2939 70.4092 70.6597 71.0341 71.4792 72.5002 72.7094 72.9231 73.4359 73.5937 73.6305 73.7961 73.8921 74.0981 74.2816 74.3676 74.5165 75.0108 75.4483 75.6334 75.7234 76.0655 76.2726 76.4226 76.5542 76.8341 77.0901 77.3374 686.7277 687.6250 688.3146 688.8343 689.0996 691.3339 691.7291 692.3143 692.6493 692.8526 693.6890 694.5424 694.9383 695.1565 695.3777 695.6401 695.9468 696.1411 696.8511 697.3870 698.5817 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 O H H H H H O H O H H H O H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H -0.895140 0.456335 0.444953 0.470265 0.461973 0.452990 -0.898738 0.448212 -0.889328 0.444264 0.446296 0.460810 -0.916124 0.456244 -0.888075 0.431894 -0.939705 0.476015 -0.928091 0.453276 0.453664 -0.939920 0.465067 0.470219 -0.924710 0.446863 0.466827 -0.877959 0.441145 0.422472 -0.884680 0.464495 0.428408 -0.861744 0.461053 0.423546 -0.895297 0.444939 0.446054 -0.920198 0.448748 0.454552 -0.885133 0.430548 0.466367 -0.911249 0.448660 0.453541 -0.896597 0.437325 0.455277 -0.880688 0.430353 0.462170 -0.892026 0.466801 0.431889 -0.908333 0.464732 0.440306 -0.880531 0.457787 0.426926 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 O H H H H H O H O H H H O H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H 8.8951 0.5437 0.5550 0.5297 0.5380 0.5470 8.8987 0.5518 8.8893 0.5557 0.5537 0.5392 8.9161 0.5438 8.8881 0.5681 8.9397 0.5240 8.9281 0.5467 0.5463 8.9399 0.5349 0.5298 8.9247 0.5531 0.5332 8.8780 0.5589 0.5775 8.8847 0.5355 0.5716 8.8617 0.5389 0.5765 8.8953 0.5551 0.5539 8.9202 0.5513 0.5454 8.8851 0.5695 0.5336 8.9112 0.5513 0.5465 8.8966 0.5627 0.5447 8.8807 0.5696 0.5378 8.8920 0.5332 0.5681 8.9083 0.5353 0.5597 8.8805 0.5422 0.5731 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 -0.8951 0.4563 0.4450 0.4703 0.4620 0.4530 -0.8987 0.4482 -0.8893 0.4443 0.4463 0.4608 -0.9161 0.4562 -0.8881 0.4319 -0.9397 0.4760 -0.9281 0.4533 0.4537 -0.9399 0.4651 0.4702 -0.9247 0.4469 0.4668 -0.8780 0.4411 0.4225 -0.8847 0.4645 0.4284 -0.8617 0.4611 0.4235 -0.8953 0.4449 0.4461 -0.9202 0.4487 0.4546 -0.8851 0.4305 0.4664 -0.9112 0.4487 0.4535 -0.8966 0.4373 0.4553 -0.8807 0.4304 0.4622 -0.8920 0.4668 0.4319 -0.9083 0.4647 0.4403 -0.8805 0.4578 0.4269 1.6604 0.8130 0.8162 0.8048 0.8078 0.8237 1.6531 0.8190 1.6653 0.8066 0.8189 0.8110 1.6622 0.8127 1.6756 0.7954 1.6482 0.8029 1.6486 0.8165 0.8177 1.6501 0.8077 0.8072 1.6580 0.8124 0.8134 1.6546 0.8213 0.8316 1.6707 0.8107 0.7982 1.6761 0.8068 0.8011 1.6498 0.8160 0.8202 1.6670 0.8216 0.8175 1.6769 0.7968 0.8067 1.6427 0.8205 0.8099 1.6504 0.8219 0.8114 1.6698 0.7974 0.8097 1.6712 0.8093 0.7957 1.6757 0.8112 0.8257 1.6652 0.8149 0.7996 1.6604 0.8130 0.8162 0.8048 0.8078 0.8237 1.6531 0.8190 1.6653 0.8066 0.8189 0.8110 1.6622 0.8127 1.6756 0.7954 1.6482 0.8029 1.6486 0.8165 0.8177 1.6501 0.8077 0.8072 1.6580 0.8124 0.8134 1.6546 0.8213 0.8316 1.6707 0.8107 0.7982 1.6761 0.8068 0.8011 1.6498 0.8160 0.8202 1.6670 0.8216 0.8175 1.6769 0.7968 0.8067 1.6427 0.8205 0.8099 1.6504 0.8219 0.8114 1.6698 0.7974 0.8097 1.6712 0.8093 0.7957 1.6757 0.8112 0.8257 1.6652 0.8149 0.7996 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.6893 0.7189 0.2057 0.1222 0.1933 0.6079 0.6654 0.1380 0.1510 0.6596 0.7024 0.7046 0.1984 0.1145 0.7457 0.6806 0.1133 0.1273 0.6872 0.1067 0.1192 0.7926 0.6102 0.1322 0.1706 0.1831 0.6670 0.6856 0.1094 0.1264 0.6551 0.6219 0.1280 0.1468 0.1804 0.7200 0.6112 0.1393 0.1970 0.7233 0.7540 0.1359 0.6186 0.7953 0.1227 0.1888 0.6756 0.8018 0.1685 0.1310 0.7176 0.7140 0.1014 0.6394 0.6831 0.1621 0.7938 0.6035 0.6949 0.7016 0.7387 0.6824 0.7942 0.6443 0.5990 0.7923 0.6583 0.7104 0.6451 0.7973 0 1 0 2 0 55 1 39 3 8 3 14 4 12 4 14 5 12 5 16 6 7 6 10 6 44 7 57 8 9 8 11 10 54 11 24 12 13 12 47 13 51 14 15 16 17 16 19 16 40 17 21 18 19 18 20 18 59 20 54 21 22 21 23 21 50 22 42 23 36 24 25 24 26 24 58 26 45 27 28 27 29 27 41 30 31 30 32 30 46 31 48 33 34 33 35 33 61 34 57 36 37 36 38 38 60 39 40 39 41 39 53 42 43 42 44 45 46 45 47 48 49 48 50 51 52 51 53 54 55 54 56 57 58 57 59 60 61 60 62 -0.032314375 -1601.829652902084 -0.00690 -0.03577 -0.04267 -0.46426 -0.00170 -0.46595 0.04029 0.18680 0.22710 0.52010 1.32199 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 O H H H H H O H O H H H O H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 335.9874 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58;61/rA:63nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;;s61;s61;/rC:3.952,-1.0795,-1.174;3.2569,-1.1635,-1.8537;3.6539,-1.5979,-.4101;-1.5032,2.538,-2.4598;-1.9479,.4217,-2.8992;-.6689,-.1552,-1.223;3.0501,.457,2.2821;2.1424,.8085,2.2479;-1.3596,3.2538,-1.0126;-.4094,3.3311,-.8662;3.5115,.8978,1.5475;-1.693,2.7239,-.2608;-2.0385,-.4034,-2.3812;-1.6674,-1.1435,-2.8926;-1.5226,2.0692,-3.3425;-2.0923,2.5889,-3.9124;.2115,-.0986,-.7964;.2126,-.7288,-.0271;1.4613,2.319,-.7646;1.0183,1.4435,-.7796;2.407,2.1214,-.6199;.2964,-1.9338,1.0576;1.2306,-2.0844,1.3098;-.2577,-1.7854,1.8664;-1.996,1.4891,1.0611;-2.3899,1.6067,1.938;-2.5412,.7668,.6405;1.2979,1.5868,-3.7535;.3425,1.7427,-3.8119;1.5487,2.0493,-2.9445;-3.1615,-2.8387,.9556;-2.4655,-3.1999,.3428;-3.834,-3.5161,1.0401;-.2429,2.4736,4.4162;.1461,2.4273,3.5186;.404,2.0585,4.9899;-1.4813,-1.6663,2.9987;-2.1973,-2.0809,2.4934;-1.8023,-.7901,3.2642;1.66,-1.0007,-2.8226;1.1851,-.7111,-2.0047;1.6461,-.177,-3.3558;2.9655,-1.994,1.4186;3.4419,-2.5938,1.9955;3.0403,-1.0807,1.8207;-3.5496,-.2933,-.0753;-3.5255,-1.1855,.3138;-3.196,-.3957,-.9749;-1.1331,-3.6694,-.5045;-1.0108,-3.3741,-1.4168;-.4762,-3.1733,.0228;-.5037,-2.5309,-3.276;-.4823,-3.0939,-4.0509;.3693,-2.0728,-3.2272;3.9936,1.3381,-.2206;4.0184,.4263,-.6368;4.8256,1.7631,-.4363;.579,1.8146,1.9173;-.2795,1.4664,1.5875;.9264,2.3088,1.1572;-2.3961,.9896,3.8356;-1.6362,1.5238,4.1677;-3.1091,1.1031,4.4653; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 1491 RIJ-ON(X) (HFX calculated with O(N)) on functions 1491 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 210 Dim 399 ENuc 2626.9224774462 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 2.849e-02 Time for diagonalization 0.040 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.037 sec Total time needed 0.078 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 4 335.9874 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58;61/rA:63nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;;s61;s61;/rC:3.952,-1.0795,-1.174;3.2569,-1.1635,-1.8537;3.6539,-1.5979,-.4101;-1.5032,2.538,-2.4598;-1.9479,.4217,-2.8992;-.6689,-.1552,-1.223;3.0501,.457,2.2821;2.1424,.8085,2.2479;-1.3596,3.2538,-1.0126;-.4094,3.3311,-.8662;3.5115,.8978,1.5475;-1.693,2.7239,-.2608;-2.0385,-.4034,-2.3812;-1.6674,-1.1435,-2.8926;-1.5226,2.0692,-3.3425;-2.0923,2.5889,-3.9124;.2115,-.0986,-.7964;.2126,-.7288,-.0271;1.4613,2.319,-.7646;1.0183,1.4435,-.7796;2.407,2.1214,-.6199;.2964,-1.9338,1.0576;1.2306,-2.0844,1.3098;-.2577,-1.7854,1.8664;-1.996,1.4891,1.0611;-2.3899,1.6067,1.938;-2.5412,.7668,.6405;1.2979,1.5868,-3.7535;.3425,1.7427,-3.8119;1.5487,2.0493,-2.9445;-3.1615,-2.8387,.9556;-2.4655,-3.1999,.3428;-3.834,-3.5161,1.0401;-.2429,2.4736,4.4162;.1461,2.4273,3.5186;.404,2.0585,4.9899;-1.4813,-1.6663,2.9987;-2.1973,-2.0809,2.4934;-1.8023,-.7901,3.2642;1.66,-1.0007,-2.8226;1.1851,-.7111,-2.0047;1.6461,-.177,-3.3558;2.9655,-1.994,1.4186;3.4419,-2.5938,1.9955;3.0403,-1.0807,1.8207;-3.5496,-.2933,-.0753;-3.5255,-1.1855,.3138;-3.196,-.3957,-.9749;-1.1331,-3.6694,-.5045;-1.0108,-3.3741,-1.4168;-.4762,-3.1733,.0228;-.5037,-2.5309,-3.276;-.4823,-3.0939,-4.0509;.3693,-2.0728,-3.2272;3.9936,1.3381,-.2206;4.0184,.4263,-.6368;4.8256,1.7631,-.4363;.579,1.8146,1.9173;-.2795,1.4664,1.5875;.9264,2.3088,1.1572;-2.3961,.9896,3.8356;-1.6362,1.5238,4.1677;-3.1091,1.1031,4.4653; -1602.01296319 2626.92247745 -4228.93544063 -7453.10056744 3224.16512681 -3194.08762806 1592.07466487 2.00624236 105.000181018293 105.000181018293 210.000362036587 -105.221999061505 -9.404516821760 -114.626515883265 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.5600 -530.5379 -530.5229 -530.5118 -530.4286 -530.3609 -530.3121 -530.2859 -530.1657 -530.1564 -530.0747 -530.0743 -530.0720 -530.0661 -530.0387 -530.0265 -529.8569 -529.8389 -529.7575 -529.7512 -529.4382 -30.8180 -30.7005 -30.6492 -30.5725 -30.5322 -30.3942 -30.3701 -30.3166 -30.1160 -30.1129 -30.0415 -29.9821 -29.9499 -29.8685 -29.7839 -29.7079 -29.6762 -29.6017 -29.4990 -29.3492 -29.1975 -16.7341 -16.6810 -16.6200 -16.5593 -16.5509 -16.4187 -16.3002 -16.2647 -16.2195 -16.1505 -16.1453 -16.0687 -15.9656 -15.8685 -15.8431 -15.7496 -15.6613 -15.6145 -15.5942 -15.5683 -15.4194 -13.8271 -13.5541 -13.4797 -13.3626 -13.2646 -12.9764 -12.8889 -12.7415 -12.6066 -12.4484 -12.1724 -12.1518 -12.1169 -11.9223 -11.8657 -11.8303 -11.6215 -11.4857 -11.3229 -11.1420 -10.8185 -10.4130 -10.4097 -10.3755 -10.3376 -10.3063 -10.2712 -10.1799 -10.1309 -10.1052 -10.0629 -10.0186 -9.9751 -9.9365 -9.9049 -9.8775 -9.8155 -9.7587 -9.6681 -9.6150 -9.5982 -9.3486 2.0281 2.9645 3.0284 3.2192 3.6256 3.7385 4.1347 4.2431 4.6322 4.8346 5.1777 5.4989 5.6570 5.7909 6.2736 6.3343 6.5531 6.7268 7.0733 7.3065 7.6644 8.0140 8.1373 8.2904 8.3561 8.4075 8.7256 8.8033 9.0098 9.1143 9.1486 9.2630 9.2949 9.5456 9.5974 9.6554 9.7831 9.8095 9.9178 10.1269 10.4712 10.6485 20.9971 21.2484 21.8016 22.0418 22.4328 22.6182 22.9096 22.9625 23.1530 23.2438 23.3250 23.5203 23.5406 23.6516 24.0297 24.1357 24.1911 24.3558 24.5005 24.5904 24.7662 24.8458 24.9800 25.1462 25.3069 25.4600 25.7252 25.7762 25.9918 26.1662 26.3021 26.4754 26.6541 26.7993 26.8812 26.9860 27.0880 27.3533 27.4450 27.5456 27.5574 27.8310 27.9870 28.1408 28.2117 28.4060 28.6876 28.7666 28.9009 29.0304 29.2434 29.4017 29.5824 29.6815 29.6998 30.0581 30.1460 30.1878 30.4469 30.6002 30.9395 30.9876 31.1306 31.6009 31.7543 31.8300 32.0396 32.0441 32.1936 32.2305 32.4603 32.5455 32.6858 32.7758 32.9515 33.0539 33.2978 33.3804 33.5754 33.6810 34.0195 34.1417 34.2930 34.3969 34.4949 34.7084 35.1579 35.5480 36.0091 36.4916 36.5875 36.9487 37.0575 37.3943 37.6280 37.9812 38.2083 38.3440 38.5852 38.8706 38.9713 39.3976 39.6789 39.9189 40.2063 46.2495 46.6020 47.0468 47.2447 47.6067 47.9653 48.0130 48.0816 48.1059 48.1602 48.2271 48.2356 48.2631 48.3066 48.3352 48.3614 48.3868 48.3945 48.4284 48.4608 48.4975 48.5131 48.5459 48.5709 48.5834 48.6022 48.6553 48.6835 48.6919 48.7401 48.7510 48.7648 48.7692 48.8164 48.9251 48.9370 48.9735 48.9910 49.0272 49.0953 49.1142 49.1365 49.1857 49.2440 49.2616 49.3227 49.3806 49.4786 49.5017 49.6456 49.7749 50.0037 50.1895 50.3472 50.4559 50.8224 51.1643 51.2099 51.5955 51.7766 52.1327 52.5511 52.8157 52.8866 53.0949 53.3112 53.4301 53.5758 53.6853 53.7129 53.8799 54.0749 54.1450 54.2350 54.3918 54.5433 54.7160 55.0315 55.0633 55.1990 55.3435 56.3554 57.0099 57.7544 67.0310 67.5197 67.8516 67.9788 68.1646 68.2465 68.5072 68.8123 69.4462 69.6476 69.7018 69.8398 69.9738 70.0508 70.2930 70.4081 70.6628 71.0249 71.4722 72.4936 72.7077 72.9361 73.4376 73.6068 73.6369 73.7898 73.9030 74.0958 74.2744 74.3762 74.5240 75.0161 75.4420 75.6591 75.7446 76.0726 76.2736 76.4131 76.5470 76.8072 77.0910 77.3454 686.7313 687.6295 688.3094 688.8331 689.1020 691.3359 691.7290 692.3182 692.6526 692.8511 693.6859 694.5443 694.9453 695.1554 695.3790 695.6363 695.9527 696.1457 696.8515 697.3887 698.5805 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 O H H H H H O H O H H H O H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H -0.895096 0.456357 0.444992 0.470241 0.461901 0.452875 -0.898866 0.448304 -0.889319 0.444290 0.446488 0.460838 -0.915996 0.456091 -0.888111 0.431963 -0.939674 0.476167 -0.928251 0.453255 0.453587 -0.939930 0.465101 0.470204 -0.924611 0.446643 0.466826 -0.877578 0.441208 0.422159 -0.884768 0.464675 0.428373 -0.861901 0.460950 0.423651 -0.895283 0.444738 0.446252 -0.920060 0.448683 0.454364 -0.885136 0.430495 0.466379 -0.911285 0.448818 0.453570 -0.896838 0.437564 0.455212 -0.880622 0.430428 0.462003 -0.891865 0.466661 0.431887 -0.908464 0.464601 0.440683 -0.880678 0.457958 0.426900 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 O H H H H H O H O H H H O H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H 8.8951 0.5436 0.5550 0.5298 0.5381 0.5471 8.8989 0.5517 8.8893 0.5557 0.5535 0.5392 8.9160 0.5439 8.8881 0.5680 8.9397 0.5238 8.9283 0.5467 0.5464 8.9399 0.5349 0.5298 8.9246 0.5534 0.5332 8.8776 0.5588 0.5778 8.8848 0.5353 0.5716 8.8619 0.5391 0.5763 8.8953 0.5553 0.5537 8.9201 0.5513 0.5456 8.8851 0.5695 0.5336 8.9113 0.5512 0.5464 8.8968 0.5624 0.5448 8.8806 0.5696 0.5380 8.8919 0.5333 0.5681 8.9085 0.5354 0.5593 8.8807 0.5420 0.5731 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 -0.8951 0.4564 0.4450 0.4702 0.4619 0.4529 -0.8989 0.4483 -0.8893 0.4443 0.4465 0.4608 -0.9160 0.4561 -0.8881 0.4320 -0.9397 0.4762 -0.9283 0.4533 0.4536 -0.9399 0.4651 0.4702 -0.9246 0.4466 0.4668 -0.8776 0.4412 0.4222 -0.8848 0.4647 0.4284 -0.8619 0.4609 0.4237 -0.8953 0.4447 0.4463 -0.9201 0.4487 0.4544 -0.8851 0.4305 0.4664 -0.9113 0.4488 0.4536 -0.8968 0.4376 0.4552 -0.8806 0.4304 0.4620 -0.8919 0.4667 0.4319 -0.9085 0.4646 0.4407 -0.8807 0.4580 0.4269 1.6605 0.8129 0.8162 0.8048 0.8078 0.8237 1.6531 0.8189 1.6653 0.8065 0.8187 0.8110 1.6623 0.8128 1.6756 0.7954 1.6483 0.8028 1.6482 0.8165 0.8178 1.6501 0.8077 0.8072 1.6580 0.8126 0.8134 1.6549 0.8213 0.8318 1.6706 0.8106 0.7982 1.6758 0.8069 0.8010 1.6498 0.8162 0.8200 1.6671 0.8217 0.8177 1.6769 0.7969 0.8067 1.6428 0.8203 0.8098 1.6501 0.8217 0.8114 1.6699 0.7973 0.8098 1.6714 0.8095 0.7957 1.6757 0.8113 0.8253 1.6650 0.8148 0.7996 1.6605 0.8129 0.8162 0.8048 0.8078 0.8237 1.6531 0.8189 1.6653 0.8065 0.8187 0.8110 1.6623 0.8128 1.6756 0.7954 1.6483 0.8028 1.6482 0.8165 0.8178 1.6501 0.8077 0.8072 1.6580 0.8126 0.8134 1.6549 0.8213 0.8318 1.6706 0.8106 0.7982 1.6758 0.8069 0.8010 1.6498 0.8162 0.8200 1.6671 0.8217 0.8177 1.6769 0.7969 0.8067 1.6428 0.8203 0.8098 1.6501 0.8217 0.8114 1.6699 0.7973 0.8098 1.6714 0.8095 0.7957 1.6757 0.8113 0.8253 1.6650 0.8148 0.7996 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6895 0.7189 0.2058 0.1220 0.1933 0.6079 0.6655 0.1380 0.1510 0.6597 0.7024 0.7045 0.1985 0.1144 0.7457 0.6805 0.1131 0.1274 0.6873 0.1066 0.1192 0.7926 0.6100 0.1322 0.1708 0.1831 0.6671 0.6856 0.1094 0.1267 0.6551 0.6219 0.1281 0.1468 0.1804 0.7202 0.6112 0.1392 0.1971 0.7232 0.7544 0.1359 0.6186 0.7954 0.1226 0.1887 0.6756 0.8017 0.1684 0.1312 0.7177 0.7138 0.1013 0.6393 0.6833 0.1623 0.7938 0.6035 0.6948 0.7017 0.7385 0.6824 0.7942 0.6443 0.5991 0.7923 0.6585 0.7101 0.6450 0.7973 0 1 0 2 0 55 1 39 3 8 3 14 4 12 4 14 5 12 5 16 6 7 6 10 6 44 7 57 8 9 8 11 10 54 11 24 12 13 12 47 13 51 14 15 16 17 16 19 16 40 17 21 18 19 18 20 18 59 20 54 21 22 21 23 21 50 22 42 23 36 24 25 24 26 24 58 26 45 27 28 27 29 27 41 30 31 30 32 30 46 31 48 33 34 33 35 33 61 34 57 36 37 36 38 38 60 39 40 39 41 39 53 42 43 42 44 45 46 45 47 48 49 48 50 51 52 51 53 54 55 54 56 57 58 57 59 60 61 60 62 -0.032311739 -1601.829689157222 -0.01894 -0.03336 -0.05230 -0.45822 -0.00311 -0.46133 0.02246 0.18797 0.21044 0.50975 1.29568 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 O H H H H H O H O H H H O H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 335.9874 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58;61/rA:63nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;;s61;s61;/rC:3.9542,-1.0788,-1.1748;3.26,-1.1634,-1.8552;3.6558,-1.5978,-.4115;-1.5035,2.5371,-2.4594;-1.9485,.4213,-2.8978;-.6679,-.1555,-1.2228;3.0514,.4566,2.2825;2.1435,.8071,2.2482;-1.3601,3.2545,-1.0125;-.41,3.332,-.8657;3.5125,.8979,1.548;-1.6938,2.7247,-.2607;-2.0386,-.4039,-2.38;-1.6676,-1.1436,-2.892;-1.522,2.0689,-3.3423;-2.092,2.5884,-3.9122;.2127,-.0996,-.7969;.2136,-.7293,-.0273;1.4616,2.3184,-.766;1.0187,1.4428,-.778;2.4072,2.1215,-.6194;.2967,-1.934,1.0581;1.2306,-2.0851,1.3109;-.258,-1.7844,1.8665;-1.9971,1.4904,1.0599;-2.3899,1.6088,1.9372;-2.5431,.7679,.6407;1.2987,1.5868,-3.7529;.3435,1.7433,-3.8125;1.549,2.0503,-2.9444;-3.162,-2.8372,.9544;-2.4625,-3.2051,.3498;-3.8353,-3.5135,1.0412;-.2434,2.4706,4.4173;.1448,2.4248,3.5193;.4033,2.0539,4.9901;-1.4812,-1.6655,2.9999;-2.1954,-2.0797,2.4917;-1.8023,-.7886,3.2628;1.6621,-1.0015,-2.8234;1.1831,-.7149,-2.0069;1.6451,-.1779,-3.3567;2.9669,-1.9944,1.4177;3.4443,-2.5941,1.9938;3.0428,-1.0813,1.8195;-3.5516,-.2921,-.0749;-3.526,-1.1837,.3154;-3.1978,-.3952,-.9743;-1.1335,-3.6682,-.5053;-1.0103,-3.3712,-1.4168;-.4767,-3.1738,.0238;-.5033,-2.5313,-3.2758;-.4822,-3.0938,-4.0511;.3692,-2.0723,-3.2277;3.9947,1.3387,-.2196;4.0161,.4287,-.64;4.8266,1.7634,-.4364;.5793,1.813,1.9172;-.2801,1.4657,1.5893;.9253,2.3071,1.1564;-2.399,.9898,3.8357;-1.641,1.5277,4.1657;-3.1131,1.1048,4.464; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 1491 RIJ-ON(X) (HFX calculated with O(N)) on functions 1491 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 210 Dim 399 ENuc 2626.6491153493 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 2.850e-02 Time for diagonalization 0.039 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.217 sec Total time needed 0.257 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 4 335.9874 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58;61/rA:63nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;;s61;s61;/rC:3.9542,-1.0788,-1.1748;3.26,-1.1634,-1.8552;3.6558,-1.5978,-.4115;-1.5035,2.5371,-2.4594;-1.9485,.4213,-2.8978;-.6679,-.1555,-1.2228;3.0514,.4566,2.2825;2.1435,.8071,2.2482;-1.3601,3.2545,-1.0125;-.41,3.332,-.8657;3.5125,.8979,1.548;-1.6938,2.7247,-.2607;-2.0386,-.4039,-2.38;-1.6676,-1.1436,-2.892;-1.522,2.0689,-3.3423;-2.092,2.5884,-3.9122;.2127,-.0996,-.7969;.2136,-.7293,-.0273;1.4616,2.3184,-.766;1.0187,1.4428,-.778;2.4072,2.1215,-.6194;.2967,-1.934,1.0581;1.2306,-2.0851,1.3109;-.258,-1.7844,1.8665;-1.9971,1.4904,1.0599;-2.3899,1.6088,1.9372;-2.5431,.7679,.6407;1.2987,1.5868,-3.7529;.3435,1.7433,-3.8125;1.549,2.0503,-2.9444;-3.162,-2.8372,.9544;-2.4625,-3.2051,.3498;-3.8353,-3.5135,1.0412;-.2434,2.4706,4.4173;.1448,2.4248,3.5193;.4033,2.0539,4.9901;-1.4812,-1.6655,2.9999;-2.1954,-2.0797,2.4917;-1.8023,-.7886,3.2628;1.6621,-1.0015,-2.8234;1.1831,-.7149,-2.0069;1.6451,-.1779,-3.3567;2.9669,-1.9944,1.4177;3.4443,-2.5941,1.9938;3.0428,-1.0813,1.8195;-3.5516,-.2921,-.0749;-3.526,-1.1837,.3154;-3.1978,-.3952,-.9743;-1.1335,-3.6682,-.5053;-1.0103,-3.3712,-1.4168;-.4767,-3.1738,.0238;-.5033,-2.5313,-3.2758;-.4822,-3.0938,-4.0511;.3692,-2.0723,-3.2277;3.9947,1.3387,-.2196;4.0161,.4287,-.64;4.8266,1.7634,-.4364;.5793,1.813,1.9172;-.2801,1.4657,1.5893;.9253,2.3071,1.1564;-2.399,.9898,3.8357;-1.641,1.5277,4.1657;-3.1131,1.1048,4.464; -1602.01290703 2626.64911535 -4228.66202238 -7452.54636721 3223.88434483 -3194.08698487 1592.07407784 2.00624269 105.000187006252 105.000187006252 210.000374012504 -105.221909771117 -9.404407706384 -114.626317477501 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.5628 -530.5355 -530.5230 -530.5098 -530.4339 -530.3638 -530.3145 -530.2899 -530.1672 -530.1585 -530.0735 -530.0721 -530.0712 -530.0662 -530.0429 -530.0233 -529.8628 -529.8346 -529.7581 -529.7566 -529.4385 -30.8176 -30.7006 -30.6508 -30.5732 -30.5307 -30.3968 -30.3725 -30.3190 -30.1170 -30.1144 -30.0427 -29.9817 -29.9515 -29.8678 -29.7841 -29.7106 -29.6765 -29.6028 -29.4993 -29.3521 -29.2001 -16.7358 -16.6804 -16.6240 -16.5596 -16.5502 -16.4217 -16.3003 -16.2660 -16.2209 -16.1524 -16.1448 -16.0695 -15.9619 -15.8693 -15.8425 -15.7520 -15.6607 -15.6136 -15.5934 -15.5699 -15.4232 -13.8255 -13.5560 -13.4788 -13.3627 -13.2657 -12.9751 -12.8918 -12.7433 -12.6083 -12.4508 -12.1732 -12.1507 -12.1167 -11.9242 -11.8661 -11.8320 -11.6200 -11.4881 -11.3223 -11.1464 -10.8193 -10.4140 -10.4100 -10.3756 -10.3375 -10.3069 -10.2745 -10.1821 -10.1313 -10.1070 -10.0658 -10.0196 -9.9747 -9.9378 -9.9053 -9.8780 -9.8142 -9.7635 -9.6681 -9.6136 -9.6012 -9.3499 2.0264 2.9611 3.0274 3.2185 3.6234 3.7385 4.1326 4.2421 4.6342 4.8332 5.1752 5.4987 5.6556 5.7892 6.2701 6.3346 6.5506 6.7265 7.0718 7.3062 7.6603 8.0100 8.1355 8.2870 8.3534 8.4068 8.7232 8.8016 9.0092 9.1118 9.1501 9.2610 9.2952 9.5458 9.5949 9.6520 9.7790 9.8127 9.9157 10.1197 10.4677 10.6458 20.9987 21.2482 21.8063 22.0433 22.4357 22.6191 22.9115 22.9662 23.1540 23.2429 23.3253 23.5248 23.5397 23.6499 24.0296 24.1364 24.1882 24.3556 24.5017 24.5896 24.7676 24.8475 24.9846 25.1479 25.3054 25.4575 25.7246 25.7783 25.9921 26.1662 26.3034 26.4782 26.6516 26.7995 26.8816 26.9885 27.0902 27.3479 27.4429 27.5463 27.5566 27.8311 27.9899 28.1420 28.2115 28.4064 28.6797 28.7639 28.9024 29.0271 29.2422 29.3993 29.5760 29.6804 29.7011 30.0581 30.1432 30.1820 30.4465 30.6011 30.9349 30.9881 31.1283 31.5983 31.7544 31.8278 32.0370 32.0418 32.1873 32.2314 32.4583 32.5491 32.6881 32.7741 32.9497 33.0554 33.2975 33.3689 33.5764 33.6804 34.0203 34.1398 34.2909 34.3921 34.4953 34.6987 35.1504 35.5407 35.9974 36.4887 36.5817 36.9450 37.0482 37.4005 37.6263 37.9790 38.2021 38.3465 38.5892 38.8769 38.9705 39.3935 39.6704 39.9289 40.2055 46.2455 46.6002 47.0455 47.2421 47.6105 47.9627 48.0139 48.0805 48.1047 48.1605 48.2275 48.2352 48.2624 48.3060 48.3359 48.3590 48.3860 48.3927 48.4270 48.4599 48.4977 48.5126 48.5447 48.5697 48.5823 48.6002 48.6535 48.6846 48.6910 48.7364 48.7504 48.7614 48.7664 48.8151 48.9239 48.9350 48.9732 48.9879 49.0265 49.0930 49.1137 49.1343 49.1834 49.2400 49.2621 49.3211 49.3791 49.4805 49.5013 49.6426 49.7748 50.0034 50.1868 50.3481 50.4555 50.8212 51.1644 51.2123 51.5949 51.7772 52.1302 52.5541 52.8156 52.8890 53.0964 53.3132 53.4344 53.5752 53.6842 53.7047 53.8769 54.0776 54.1405 54.2378 54.3921 54.5443 54.7160 55.0315 55.0566 55.2036 55.3482 56.3555 57.0087 57.7535 67.0313 67.5109 67.8460 67.9737 68.1629 68.2377 68.5020 68.8043 69.4433 69.6525 69.7015 69.8409 69.9779 70.0547 70.2900 70.4041 70.6672 71.0174 71.4717 72.4872 72.6835 72.9442 73.4425 73.6129 73.6498 73.7884 73.9049 74.0942 74.2723 74.3797 74.5170 75.0054 75.4278 75.6854 75.7615 76.0737 76.2639 76.3995 76.5412 76.7894 77.0903 77.3395 686.7263 687.6288 688.3064 688.8326 689.1031 691.3353 691.7262 692.3157 692.6522 692.8506 693.6877 694.5405 694.9481 695.1504 695.3726 695.6356 695.9479 696.1430 696.8445 697.3893 698.5845 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 O H H H H H O H O H H H O H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H -0.895029 0.456414 0.444930 0.470204 0.461809 0.452858 -0.898831 0.448260 -0.889307 0.444201 0.446580 0.460848 -0.915875 0.456037 -0.888068 0.431928 -0.939559 0.476134 -0.928168 0.453284 0.453473 -0.939820 0.465101 0.470004 -0.924532 0.446427 0.466817 -0.877678 0.441147 0.422326 -0.884907 0.465005 0.428393 -0.862017 0.460875 0.423834 -0.895118 0.444497 0.446349 -0.919999 0.448697 0.454318 -0.885080 0.430428 0.466331 -0.911260 0.449014 0.453610 -0.897173 0.437831 0.455154 -0.880591 0.430527 0.461770 -0.891786 0.466597 0.431930 -0.908318 0.464400 0.440589 -0.880833 0.458051 0.426964 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 O H H H H H O H O H H H O H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H 8.8950 0.5436 0.5551 0.5298 0.5382 0.5471 8.8988 0.5517 8.8893 0.5558 0.5534 0.5392 8.9159 0.5440 8.8881 0.5681 8.9396 0.5239 8.9282 0.5467 0.5465 8.9398 0.5349 0.5300 8.9245 0.5536 0.5332 8.8777 0.5589 0.5777 8.8849 0.5350 0.5716 8.8620 0.5391 0.5762 8.8951 0.5555 0.5537 8.9200 0.5513 0.5457 8.8851 0.5696 0.5337 8.9113 0.5510 0.5464 8.8972 0.5622 0.5448 8.8806 0.5695 0.5382 8.8918 0.5334 0.5681 8.9083 0.5356 0.5594 8.8808 0.5419 0.5730 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 -0.8950 0.4564 0.4449 0.4702 0.4618 0.4529 -0.8988 0.4483 -0.8893 0.4442 0.4466 0.4608 -0.9159 0.4560 -0.8881 0.4319 -0.9396 0.4761 -0.9282 0.4533 0.4535 -0.9398 0.4651 0.4700 -0.9245 0.4464 0.4668 -0.8777 0.4411 0.4223 -0.8849 0.4650 0.4284 -0.8620 0.4609 0.4238 -0.8951 0.4445 0.4463 -0.9200 0.4487 0.4543 -0.8851 0.4304 0.4663 -0.9113 0.4490 0.4536 -0.8972 0.4378 0.4552 -0.8806 0.4305 0.4618 -0.8918 0.4666 0.4319 -0.9083 0.4644 0.4406 -0.8808 0.4581 0.4270 1.6607 0.8128 0.8163 0.8049 0.8079 0.8237 1.6531 0.8189 1.6653 0.8066 0.8186 0.8110 1.6624 0.8128 1.6756 0.7954 1.6485 0.8028 1.6483 0.8165 0.8179 1.6501 0.8077 0.8075 1.6580 0.8127 0.8135 1.6548 0.8213 0.8316 1.6707 0.8102 0.7982 1.6757 0.8069 0.8009 1.6501 0.8165 0.8199 1.6671 0.8217 0.8177 1.6769 0.7969 0.8068 1.6430 0.8201 0.8098 1.6496 0.8216 0.8114 1.6699 0.7973 0.8101 1.6715 0.8096 0.7957 1.6757 0.8114 0.8254 1.6648 0.8147 0.7996 1.6607 0.8128 0.8163 0.8049 0.8079 0.8237 1.6531 0.8189 1.6653 0.8066 0.8186 0.8110 1.6624 0.8128 1.6756 0.7954 1.6485 0.8028 1.6483 0.8165 0.8179 1.6501 0.8077 0.8075 1.6580 0.8127 0.8135 1.6548 0.8213 0.8316 1.6707 0.8102 0.7982 1.6757 0.8069 0.8009 1.6501 0.8165 0.8199 1.6671 0.8217 0.8177 1.6769 0.7969 0.8068 1.6430 0.8201 0.8098 1.6496 0.8216 0.8114 1.6699 0.7973 0.8101 1.6715 0.8096 0.7957 1.6757 0.8114 0.8254 1.6648 0.8147 0.7996 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.6897 0.7191 0.2057 0.1217 0.1933 0.6080 0.6656 0.1379 0.1510 0.6598 0.7027 0.7045 0.1984 0.1141 0.7459 0.6804 0.1131 0.1275 0.6874 0.1065 0.1191 0.7926 0.6102 0.1322 0.1709 0.1830 0.6671 0.6857 0.1095 0.1267 0.6553 0.6220 0.1280 0.1466 0.1806 0.7204 0.6110 0.1390 0.1973 0.7234 0.7543 0.1359 0.6185 0.7953 0.1225 0.1884 0.6757 0.8016 0.1682 0.1311 0.7177 0.7139 0.1012 0.6394 0.6833 0.1625 0.7939 0.6037 0.6948 0.7018 0.7381 0.6824 0.7941 0.6443 0.5993 0.7923 0.6589 0.7101 0.6450 0.7973 0 1 0 2 0 55 1 39 3 8 3 14 4 12 4 14 5 12 5 16 6 7 6 10 6 44 7 57 8 9 8 11 10 54 11 24 12 13 12 47 13 51 14 15 16 17 16 19 16 40 17 21 18 19 18 20 18 59 20 54 21 22 21 23 21 50 22 42 23 36 24 25 24 26 24 58 26 45 27 28 27 29 27 41 30 31 30 32 30 46 31 48 33 34 33 35 33 61 34 57 36 37 36 38 38 60 39 40 39 41 39 53 42 43 42 44 45 46 45 47 48 49 48 50 51 52 51 53 54 55 54 56 57 58 57 59 60 61 60 62 -0.032304403 -1601.829691698587 -0.02971 -0.03189 -0.06160 -0.45572 -0.00484 -0.46056 0.02425 0.18804 0.21229 0.51086 1.29850 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 O H H H H H O H O H H H O H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 335.9874 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58;61/rA:63nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;;s61;s61;/rC:3.9556,-1.0781,-1.1763;3.2612,-1.1625,-1.8565;3.6573,-1.5974,-.4132;-1.5031,2.5378,-2.4596;-1.9484,.4208,-2.8967;-.6672,-.1563,-1.2225;3.0529,.4561,2.2826;2.1448,.8063,2.2486;-1.3607,3.2552,-1.0122;-.4106,3.3325,-.8654;3.5136,.8977,1.5481;-1.6944,2.7249,-.2607;-2.0388,-.4043,-2.3789;-1.6681,-1.144,-2.891;-1.5223,2.0686,-3.3419;-2.0921,2.588,-3.912;.2136,-.1005,-.7968;.2145,-.7301,-.0272;1.4612,2.3185,-.7599;1.0176,1.4434,-.7818;2.4077,2.119,-.6239;.2973,-1.9342,1.0591;1.2311,-2.0857,1.3116;-.2572,-1.7842,1.8675;-1.998,1.4913,1.0594;-2.3918,1.6107,1.9361;-2.5444,.7691,.64;1.299,1.5867,-3.7548;.3436,1.7427,-3.8127;1.5501,2.0488,-2.9457;-3.1609,-2.8365,.9566;-2.4635,-3.2016,.3478;-3.8347,-3.5125,1.0415;-.2443,2.4685,4.4179;.1446,2.4229,3.5203;.4014,2.0505,4.9908;-1.4811,-1.6639,3.0003;-2.1953,-2.0791,2.4926;-1.8031,-.7874,3.2629;1.6622,-1.0019,-2.8242;1.1857,-.7137,-2.0069;1.647,-.1782,-3.3573;2.9685,-1.9949,1.4167;3.4466,-2.5945,1.9923;3.0442,-1.082,1.8188;-3.553,-.2917,-.0739;-3.5265,-1.1833,.3165;-3.1995,-.3947,-.9733;-1.1335,-3.6681,-.5041;-1.0106,-3.3722,-1.416;-.4762,-3.1737,.0241;-.5033,-2.5323,-3.2754;-.4834,-3.0944,-4.0511;.3683,-2.0714,-3.23;3.9954,1.3391,-.2192;4.0177,.4294,-.6399;4.8268,1.7646,-.436;.5791,1.8109,1.9177;-.2804,1.4646,1.589;.9246,2.3073,1.1581;-2.4021,.9916,3.8343;-1.6434,1.5275,4.1658;-3.1163,1.1065,4.4626; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 1491 RIJ-ON(X) (HFX calculated with O(N)) on functions 1491 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 210 Dim 399 ENuc 2626.4118520600 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 2.850e-02 Time for diagonalization 0.039 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.149 sec Total time needed 0.188 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 4 335.9874 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58;61/rA:63nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;;s61;s61;/rC:3.9556,-1.0781,-1.1763;3.2612,-1.1625,-1.8565;3.6573,-1.5974,-.4132;-1.5031,2.5378,-2.4596;-1.9484,.4208,-2.8967;-.6672,-.1563,-1.2225;3.0529,.4561,2.2826;2.1448,.8063,2.2486;-1.3607,3.2552,-1.0122;-.4106,3.3325,-.8654;3.5136,.8977,1.5481;-1.6944,2.7249,-.2607;-2.0388,-.4043,-2.3789;-1.6681,-1.144,-2.891;-1.5223,2.0686,-3.3419;-2.0921,2.588,-3.912;.2136,-.1005,-.7968;.2145,-.7301,-.0272;1.4612,2.3185,-.7599;1.0176,1.4434,-.7818;2.4077,2.119,-.6239;.2973,-1.9342,1.0591;1.2311,-2.0857,1.3116;-.2572,-1.7842,1.8675;-1.998,1.4913,1.0594;-2.3918,1.6107,1.9361;-2.5444,.7691,.64;1.299,1.5867,-3.7548;.3436,1.7427,-3.8127;1.5501,2.0488,-2.9457;-3.1609,-2.8365,.9566;-2.4635,-3.2016,.3478;-3.8347,-3.5125,1.0415;-.2443,2.4685,4.4179;.1446,2.4229,3.5203;.4014,2.0505,4.9908;-1.4811,-1.6639,3.0003;-2.1953,-2.0791,2.4926;-1.8031,-.7874,3.2629;1.6622,-1.0019,-2.8242;1.1857,-.7137,-2.0069;1.647,-.1782,-3.3573;2.9685,-1.9949,1.4167;3.4466,-2.5945,1.9923;3.0442,-1.082,1.8188;-3.553,-.2917,-.0739;-3.5265,-1.1833,.3165;-3.1995,-.3947,-.9733;-1.1335,-3.6681,-.5041;-1.0106,-3.3722,-1.416;-.4762,-3.1737,.0241;-.5033,-2.5323,-3.2754;-.4834,-3.0944,-4.0511;.3683,-2.0714,-3.23;3.9954,1.3391,-.2192;4.0177,.4294,-.6399;4.8268,1.7646,-.436;.5791,1.8109,1.9177;-.2804,1.4646,1.589;.9246,2.3073,1.1581;-2.4021,.9916,3.8343;-1.6434,1.5275,4.1658;-3.1163,1.1065,4.4626; -1602.01283527 2626.41185206 -4228.42468733 -7452.07666890 3223.65198156 -3194.08747952 1592.07464424 2.00624229 105.000185041720 105.000185041720 210.000370083439 -105.221904145499 -9.404312339759 -114.626216485258 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.5643 -530.5377 -530.5272 -530.5068 -530.4191 -530.3592 -530.3087 -530.2895 -530.1669 -530.1617 -530.0796 -530.0696 -530.0659 -530.0649 -530.0413 -530.0260 -529.8589 -529.8518 -529.7582 -529.7527 -529.4405 -30.8162 -30.7006 -30.6455 -30.5751 -30.5302 -30.3958 -30.3673 -30.3174 -30.1199 -30.1130 -30.0433 -29.9823 -29.9484 -29.8655 -29.7897 -29.7086 -29.6791 -29.6020 -29.5034 -29.3511 -29.2002 -16.7364 -16.6768 -16.6168 -16.5612 -16.5513 -16.4198 -16.3005 -16.2624 -16.2196 -16.1495 -16.1428 -16.0650 -15.9640 -15.8654 -15.8395 -15.7504 -15.6661 -15.6205 -15.5948 -15.5706 -15.4206 -13.8244 -13.5521 -13.4775 -13.3624 -13.2646 -12.9733 -12.8911 -12.7383 -12.6097 -12.4497 -12.1745 -12.1543 -12.1158 -11.9220 -11.8691 -11.8317 -11.6215 -11.4860 -11.3240 -11.1448 -10.8195 -10.4131 -10.4087 -10.3754 -10.3411 -10.3051 -10.2705 -10.1793 -10.1318 -10.1075 -10.0655 -10.0197 -9.9702 -9.9380 -9.9000 -9.8769 -9.8166 -9.7607 -9.6686 -9.6242 -9.6003 -9.3508 2.0263 2.9626 3.0280 3.2167 3.6235 3.7390 4.1367 4.2434 4.6229 4.8329 5.1764 5.4954 5.6562 5.7863 6.2715 6.3334 6.5568 6.7169 7.0714 7.3036 7.6562 8.0097 8.1416 8.2865 8.3517 8.4093 8.7239 8.8053 9.0027 9.1078 9.1462 9.2612 9.2930 9.5452 9.5977 9.6500 9.7763 9.8064 9.9150 10.1196 10.4687 10.6469 21.0002 21.2501 21.8042 22.0502 22.4386 22.6191 22.9065 22.9631 23.1564 23.2463 23.3254 23.5249 23.5440 23.6524 24.0316 24.1340 24.1918 24.3574 24.5034 24.5912 24.7678 24.8470 24.9874 25.1488 25.3037 25.4580 25.7273 25.7771 25.9903 26.1693 26.3016 26.4751 26.6552 26.7977 26.8821 26.9896 27.0891 27.3507 27.4439 27.5483 27.5599 27.8310 27.9883 28.1385 28.2072 28.4028 28.6809 28.7599 28.8997 29.0247 29.2378 29.4030 29.5751 29.6822 29.7045 30.0547 30.1438 30.1816 30.4427 30.5904 30.9334 30.9865 31.1235 31.5920 31.7540 31.8276 32.0383 32.0419 32.1896 32.2282 32.4550 32.5493 32.6889 32.7688 32.9468 33.0481 33.2983 33.3712 33.5729 33.6839 34.0150 34.1416 34.2886 34.3999 34.4925 34.7030 35.1475 35.5342 36.0005 36.4871 36.5836 36.9410 37.0555 37.3965 37.6283 37.9795 38.2045 38.3477 38.5828 38.8757 38.9876 39.3897 39.6737 39.9210 40.2026 46.2472 46.6005 47.0448 47.2420 47.6115 47.9702 48.0151 48.0802 48.1034 48.1627 48.2276 48.2351 48.2645 48.3060 48.3362 48.3582 48.3845 48.3933 48.4295 48.4580 48.5010 48.5131 48.5447 48.5678 48.5853 48.6020 48.6550 48.6840 48.6887 48.7395 48.7514 48.7626 48.7669 48.8148 48.9218 48.9360 48.9725 48.9878 49.0244 49.0936 49.1152 49.1319 49.1809 49.2436 49.2596 49.3162 49.3780 49.4773 49.5007 49.6437 49.7685 50.0039 50.1883 50.3509 50.4618 50.8172 51.1642 51.1952 51.5917 51.7755 52.1315 52.5517 52.8137 52.8816 53.0978 53.3114 53.4337 53.5742 53.6858 53.7057 53.8819 54.0767 54.1434 54.2362 54.3902 54.5405 54.7225 55.0312 55.0579 55.2019 55.3452 56.3532 57.0058 57.7507 67.0087 67.5225 67.8504 67.9729 68.1645 68.2412 68.5003 68.8141 69.4351 69.6510 69.6981 69.8333 69.9771 70.0552 70.2880 70.4024 70.6566 71.0040 71.4589 72.4791 72.6776 72.9452 73.4356 73.6063 73.6421 73.7797 73.9064 74.0934 74.2702 74.3790 74.5235 75.0073 75.4280 75.6717 75.7544 76.0692 76.2635 76.3950 76.5354 76.7636 77.0962 77.3501 686.7311 687.6290 688.3006 688.8300 689.0988 691.3320 691.7242 692.3152 692.6483 692.8437 693.6779 694.5376 694.9454 695.1446 695.3696 695.6328 695.9529 696.1400 696.8432 697.3807 698.5741 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 O H H H H H O H O H H H O H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H -0.894931 0.456267 0.444958 0.470153 0.461770 0.452789 -0.898867 0.448328 -0.889351 0.444203 0.446643 0.460872 -0.915768 0.455933 -0.888110 0.431990 -0.939615 0.476258 -0.928354 0.453217 0.453449 -0.939745 0.465062 0.470095 -0.924514 0.446479 0.466797 -0.877156 0.441260 0.421802 -0.884824 0.464891 0.428410 -0.862055 0.460803 0.423776 -0.895203 0.444640 0.446277 -0.919842 0.448657 0.454162 -0.885060 0.430374 0.466264 -0.911108 0.448906 0.453528 -0.897038 0.437813 0.455189 -0.880546 0.430468 0.461818 -0.891622 0.466495 0.431895 -0.908511 0.464296 0.441069 -0.880768 0.458043 0.426887 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 O H H H H H O H O H H H O H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H 8.8949 0.5437 0.5550 0.5298 0.5382 0.5472 8.8989 0.5517 8.8894 0.5558 0.5534 0.5391 8.9158 0.5441 8.8881 0.5680 8.9396 0.5237 8.9284 0.5468 0.5466 8.9397 0.5349 0.5299 8.9245 0.5535 0.5332 8.8772 0.5587 0.5782 8.8848 0.5351 0.5716 8.8621 0.5392 0.5762 8.8952 0.5554 0.5537 8.9198 0.5513 0.5458 8.8851 0.5696 0.5337 8.9111 0.5511 0.5465 8.8970 0.5622 0.5448 8.8805 0.5695 0.5382 8.8916 0.5335 0.5681 8.9085 0.5357 0.5589 8.8808 0.5420 0.5731 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 -0.8949 0.4563 0.4450 0.4702 0.4618 0.4528 -0.8989 0.4483 -0.8894 0.4442 0.4466 0.4609 -0.9158 0.4559 -0.8881 0.4320 -0.9396 0.4763 -0.9284 0.4532 0.4534 -0.9397 0.4651 0.4701 -0.9245 0.4465 0.4668 -0.8772 0.4413 0.4218 -0.8848 0.4649 0.4284 -0.8621 0.4608 0.4238 -0.8952 0.4446 0.4463 -0.9198 0.4487 0.4542 -0.8851 0.4304 0.4663 -0.9111 0.4489 0.4535 -0.8970 0.4378 0.4552 -0.8805 0.4305 0.4618 -0.8916 0.4665 0.4319 -0.9085 0.4643 0.4411 -0.8808 0.4580 0.4269 1.6607 0.8129 0.8163 0.8050 0.8079 0.8237 1.6532 0.8188 1.6653 0.8065 0.8185 0.8110 1.6624 0.8129 1.6755 0.7954 1.6484 0.8028 1.6477 0.8166 0.8180 1.6502 0.8077 0.8074 1.6580 0.8127 0.8135 1.6551 0.8212 0.8319 1.6707 0.8103 0.7982 1.6755 0.8071 0.8010 1.6500 0.8163 0.8200 1.6672 0.8218 0.8178 1.6768 0.7970 0.8069 1.6431 0.8202 0.8098 1.6498 0.8215 0.8114 1.6698 0.7973 0.8100 1.6717 0.8097 0.7957 1.6757 0.8115 0.8249 1.6648 0.8147 0.7996 1.6607 0.8129 0.8163 0.8050 0.8079 0.8237 1.6532 0.8188 1.6653 0.8065 0.8185 0.8110 1.6624 0.8129 1.6755 0.7954 1.6484 0.8028 1.6477 0.8166 0.8180 1.6502 0.8077 0.8074 1.6580 0.8127 0.8135 1.6551 0.8212 0.8319 1.6707 0.8103 0.7982 1.6755 0.8071 0.8010 1.6500 0.8163 0.8200 1.6672 0.8218 0.8178 1.6768 0.7970 0.8069 1.6431 0.8202 0.8098 1.6498 0.8215 0.8114 1.6698 0.7973 0.8100 1.6717 0.8097 0.7957 1.6757 0.8115 0.8249 1.6648 0.8147 0.7996 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.6898 0.7191 0.2056 0.1216 0.1933 0.6080 0.6657 0.1379 0.1510 0.6599 0.7027 0.7046 0.1984 0.1140 0.7460 0.6802 0.1129 0.1278 0.6876 0.1063 0.1190 0.7926 0.6101 0.1321 0.1708 0.1830 0.6673 0.6856 0.1095 0.1268 0.6555 0.6220 0.1280 0.1464 0.1805 0.7204 0.6111 0.1387 0.1972 0.7232 0.7550 0.1356 0.6185 0.7953 0.1226 0.1886 0.6757 0.8016 0.1682 0.1313 0.7176 0.7140 0.1011 0.6395 0.6836 0.1623 0.7939 0.6038 0.6948 0.7020 0.7383 0.6824 0.7942 0.6445 0.5995 0.7923 0.6593 0.7097 0.6451 0.7973 0 1 0 2 0 55 1 39 3 8 3 14 4 12 4 14 5 12 5 16 6 7 6 10 6 44 7 57 8 9 8 11 10 54 11 24 12 13 12 47 13 51 14 15 16 17 16 19 16 40 17 21 18 19 18 20 18 59 20 54 21 22 21 23 21 50 22 42 23 36 24 25 24 26 24 58 26 45 27 28 27 29 27 41 30 31 30 32 30 46 31 48 33 34 33 35 33 61 34 57 36 37 36 38 38 60 39 40 39 41 39 53 42 43 42 44 45 46 45 47 48 49 48 50 51 52 51 53 54 55 54 56 57 58 57 59 60 61 60 62 -0.032296514 -1601.829696986740 -0.02879 -0.03231 -0.06110 -0.45264 -0.00711 -0.45975 0.00136 0.18967 0.19102 0.50159 1.27495 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 O H H H H H O H O H H H O H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 335.9874 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58;61/rA:63nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;;s61;s61;/rC:3.9558,-1.0779,-1.1771;3.2611,-1.1627,-1.857;3.6579,-1.597,-.4138;-1.5031,2.5378,-2.4594;-1.9481,.4208,-2.8967;-.6672,-.157,-1.2225;3.0533,.456,2.2821;2.1452,.806,2.2484;-1.3607,3.2553,-1.0122;-.4106,3.3327,-.8655;3.5138,.8978,1.5475;-1.6942,2.7251,-.2606;-2.039,-.4041,-2.3786;-1.6683,-1.1441,-2.8905;-1.5223,2.0686,-3.3418;-2.0922,2.5879,-3.9119;.2136,-.1008,-.797;.2149,-.7303,-.0272;1.4609,2.3182,-.7627;1.0183,1.4425,-.7799;2.4068,2.1208,-.62;.2979,-1.9342,1.0596;1.2318,-2.0856,1.3115;-.2561,-1.7845,1.8683;-1.9985,1.4916,1.0591;-2.3925,1.6113,1.9356;-2.545,.7694,.6398;1.2991,1.5873,-3.7544;.3435,1.7423,-3.8124;1.5496,2.0492,-2.945;-3.1604,-2.8358,.9572;-2.4642,-3.1997,.3464;-3.8339,-3.5121,1.0426;-.2446,2.4679,4.418;.1449,2.4223,3.5206;.4002,2.0487,4.9911;-1.4813,-1.663,2.9996;-2.1961,-2.0793,2.4939;-1.8041,-.7871,3.2632;1.6623,-1.0017,-2.8248;1.186,-.7139,-2.0071;1.6466,-.1779,-3.3577;2.9693,-1.9952,1.4161;3.4476,-2.5947,1.9916;3.0445,-1.0824,1.8184;-3.5537,-.2916,-.0738;-3.5271,-1.1832,.3165;-3.1999,-.3947,-.9731;-1.1333,-3.6684,-.5034;-1.0109,-3.3725,-1.4154;-.476,-3.1735,.0244;-.5035,-2.5321,-3.2756;-.4835,-3.0944,-4.0511;.3687,-2.0725,-3.2294;3.9953,1.3394,-.2204;4.0196,.4289,-.6391;4.8268,1.7653,-.4363;.5786,1.8107,1.9178;-.2802,1.4638,1.588;.9258,2.3054,1.1579;-2.4029,.9924,3.8337;-1.6443,1.5278,4.1661;-3.1175,1.1071,4.4615; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 1491 RIJ-ON(X) (HFX calculated with O(N)) on functions 1491 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 210 Dim 399 ENuc 2626.3762533000 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 2.851e-02 Time for diagonalization 0.038 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.035 sec Total time needed 0.073 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 4 335.9874 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58;61/rA:63nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;;s61;s61;/rC:3.9558,-1.0779,-1.1771;3.2611,-1.1627,-1.857;3.6579,-1.597,-.4138;-1.5031,2.5378,-2.4594;-1.9481,.4208,-2.8967;-.6672,-.157,-1.2225;3.0533,.456,2.2821;2.1452,.806,2.2484;-1.3607,3.2553,-1.0122;-.4106,3.3327,-.8655;3.5138,.8978,1.5475;-1.6942,2.7251,-.2606;-2.039,-.4041,-2.3786;-1.6683,-1.1441,-2.8905;-1.5223,2.0686,-3.3418;-2.0922,2.5879,-3.9119;.2136,-.1008,-.797;.2149,-.7303,-.0272;1.4609,2.3182,-.7627;1.0183,1.4425,-.7799;2.4068,2.1208,-.62;.2979,-1.9342,1.0596;1.2318,-2.0856,1.3115;-.2561,-1.7845,1.8683;-1.9985,1.4916,1.0591;-2.3925,1.6113,1.9356;-2.545,.7694,.6398;1.2991,1.5873,-3.7544;.3435,1.7423,-3.8124;1.5496,2.0492,-2.945;-3.1604,-2.8358,.9572;-2.4642,-3.1997,.3464;-3.8339,-3.5121,1.0426;-.2446,2.4679,4.418;.1449,2.4223,3.5206;.4002,2.0487,4.9911;-1.4813,-1.663,2.9996;-2.1961,-2.0793,2.4939;-1.8041,-.7871,3.2632;1.6623,-1.0017,-2.8248;1.186,-.7139,-2.0071;1.6466,-.1779,-3.3577;2.9693,-1.9952,1.4161;3.4476,-2.5947,1.9916;3.0445,-1.0824,1.8184;-3.5537,-.2916,-.0738;-3.5271,-1.1832,.3165;-3.1999,-.3947,-.9731;-1.1333,-3.6684,-.5034;-1.0109,-3.3725,-1.4154;-.476,-3.1735,.0244;-.5035,-2.5321,-3.2756;-.4835,-3.0944,-4.0511;.3687,-2.0725,-3.2294;3.9953,1.3394,-.2204;4.0196,.4289,-.6391;4.8268,1.7653,-.4363;.5786,1.8107,1.9178;-.2802,1.4638,1.588;.9258,2.3054,1.1579;-2.4029,.9924,3.8337;-1.6443,1.5278,4.1661;-3.1175,1.1071,4.4615; -1602.01283295 2626.37625330 -4228.38908625 -7452.00555319 3223.61646694 -3194.08766644 1592.07483349 2.00624217 105.000183324149 105.000183324149 210.000366648297 -105.221916497690 -9.404295652795 -114.626212150485 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.5631 -530.5380 -530.5237 -530.5095 -530.4250 -530.3595 -530.3114 -530.2904 -530.1672 -530.1607 -530.0764 -530.0714 -530.0707 -530.0621 -530.0420 -530.0253 -529.8578 -529.8424 -529.7606 -529.7514 -529.4401 -30.8169 -30.7004 -30.6473 -30.5730 -30.5315 -30.3967 -30.3692 -30.3182 -30.1180 -30.1131 -30.0429 -29.9818 -29.9491 -29.8677 -29.7862 -29.7086 -29.6784 -29.6025 -29.5017 -29.3517 -29.1998 -16.7349 -16.6789 -16.6180 -16.5595 -16.5512 -16.4203 -16.3007 -16.2634 -16.2193 -16.1507 -16.1438 -16.0672 -15.9631 -15.8669 -15.8406 -15.7498 -15.6625 -15.6162 -15.5939 -15.5707 -15.4197 -13.8250 -13.5524 -13.4779 -13.3616 -13.2650 -12.9746 -12.8907 -12.7397 -12.6078 -12.4496 -12.1740 -12.1528 -12.1166 -11.9235 -11.8669 -11.8310 -11.6217 -11.4873 -11.3237 -11.1443 -10.8196 -10.4133 -10.4106 -10.3753 -10.3386 -10.3065 -10.2710 -10.1803 -10.1317 -10.1075 -10.0653 -10.0193 -9.9737 -9.9364 -9.9036 -9.8766 -9.8154 -9.7598 -9.6704 -9.6178 -9.5994 -9.3502 2.0264 2.9623 3.0272 3.2180 3.6239 3.7380 4.1349 4.2437 4.6283 4.8333 5.1747 5.4957 5.6551 5.7884 6.2710 6.3327 6.5528 6.7215 7.0711 7.3036 7.6575 8.0088 8.1389 8.2870 8.3527 8.4076 8.7227 8.8009 9.0047 9.1098 9.1471 9.2581 9.2930 9.5436 9.5937 9.6506 9.7775 9.8058 9.9168 10.1183 10.4680 10.6473 21.0026 21.2508 21.8061 22.0481 22.4375 22.6182 22.9089 22.9633 23.1555 23.2461 23.3249 23.5227 23.5431 23.6523 24.0316 24.1364 24.1924 24.3568 24.5035 24.5918 24.7677 24.8474 24.9844 25.1482 25.3040 25.4590 25.7262 25.7779 25.9916 26.1676 26.3014 26.4772 26.6537 26.8003 26.8822 26.9904 27.0883 27.3523 27.4448 27.5483 27.5570 27.8295 27.9904 28.1392 28.2077 28.4032 28.6819 28.7621 28.8992 29.0243 29.2391 29.3973 29.5762 29.6827 29.6985 30.0562 30.1442 30.1819 30.4437 30.5947 30.9333 30.9874 31.1238 31.5934 31.7537 31.8255 32.0372 32.0428 32.1877 32.2276 32.4565 32.5468 32.6856 32.7726 32.9475 33.0497 33.2973 33.3700 33.5736 33.6808 34.0137 34.1396 34.2888 34.3945 34.4905 34.6994 35.1489 35.5357 36.0028 36.4876 36.5842 36.9426 37.0534 37.3945 37.6286 37.9790 38.2020 38.3467 38.5842 38.8712 38.9754 39.3924 39.6750 39.9185 40.2066 46.2469 46.5986 47.0440 47.2415 47.6117 47.9668 48.0149 48.0810 48.1046 48.1610 48.2283 48.2355 48.2638 48.3068 48.3358 48.3592 48.3868 48.3933 48.4289 48.4590 48.4994 48.5125 48.5447 48.5684 48.5849 48.6012 48.6549 48.6830 48.6906 48.7398 48.7514 48.7626 48.7670 48.8132 48.9244 48.9358 48.9709 48.9883 49.0258 49.0942 49.1139 49.1338 49.1822 49.2415 49.2603 49.3196 49.3792 49.4765 49.5013 49.6441 49.7711 50.0036 50.1874 50.3485 50.4584 50.8206 51.1633 51.2054 51.5923 51.7757 52.1298 52.5528 52.8158 52.8830 53.0978 53.3117 53.4318 53.5747 53.6845 53.7096 53.8819 54.0757 54.1436 54.2364 54.3917 54.5434 54.7205 55.0288 55.0586 55.1964 55.3439 56.3530 57.0062 57.7553 67.0208 67.5155 67.8511 67.9734 68.1621 68.2387 68.4988 68.7999 69.4362 69.6469 69.6981 69.8340 69.9759 70.0539 70.2867 70.4015 70.6553 71.0059 71.4656 72.4811 72.6790 72.9358 73.4370 73.6044 73.6345 73.7842 73.8994 74.0935 74.2728 74.3739 74.5218 75.0097 75.4315 75.6627 75.7471 76.0649 76.2603 76.3965 76.5407 76.7849 77.0953 77.3416 686.7290 687.6273 688.3022 688.8310 689.0986 691.3311 691.7246 692.3114 692.6453 692.8443 693.6804 694.5359 694.9411 695.1455 695.3685 695.6365 695.9476 696.1358 696.8421 697.3781 698.5735 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 O H H H H H O H O H H H O H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H -0.894962 0.456320 0.444901 0.470161 0.461798 0.452827 -0.898736 0.448207 -0.889375 0.444170 0.446528 0.460858 -0.915792 0.455945 -0.888102 0.431959 -0.939617 0.476182 -0.928198 0.453239 0.453491 -0.939700 0.465009 0.470205 -0.924496 0.446497 0.466793 -0.877363 0.441167 0.422062 -0.884777 0.464817 0.428398 -0.862008 0.460888 0.423747 -0.895326 0.444693 0.446261 -0.919869 0.448666 0.454206 -0.885026 0.430400 0.466237 -0.911086 0.448878 0.453498 -0.896883 0.437712 0.455196 -0.880567 0.430470 0.461809 -0.891743 0.466599 0.431909 -0.908364 0.464370 0.440746 -0.880723 0.458042 0.426855 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 O H H H H H O H O H H H O H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H 8.8950 0.5437 0.5551 0.5298 0.5382 0.5472 8.8987 0.5518 8.8894 0.5558 0.5535 0.5391 8.9158 0.5441 8.8881 0.5680 8.9396 0.5238 8.9282 0.5468 0.5465 8.9397 0.5350 0.5298 8.9245 0.5535 0.5332 8.8774 0.5588 0.5779 8.8848 0.5352 0.5716 8.8620 0.5391 0.5763 8.8953 0.5553 0.5537 8.9199 0.5513 0.5458 8.8850 0.5696 0.5338 8.9111 0.5511 0.5465 8.8969 0.5623 0.5448 8.8806 0.5695 0.5382 8.8917 0.5334 0.5681 8.9084 0.5356 0.5593 8.8807 0.5420 0.5731 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 -0.8950 0.4563 0.4449 0.4702 0.4618 0.4528 -0.8987 0.4482 -0.8894 0.4442 0.4465 0.4609 -0.9158 0.4559 -0.8881 0.4320 -0.9396 0.4762 -0.9282 0.4532 0.4535 -0.9397 0.4650 0.4702 -0.9245 0.4465 0.4668 -0.8774 0.4412 0.4221 -0.8848 0.4648 0.4284 -0.8620 0.4609 0.4237 -0.8953 0.4447 0.4463 -0.9199 0.4487 0.4542 -0.8850 0.4304 0.4662 -0.9111 0.4489 0.4535 -0.8969 0.4377 0.4552 -0.8806 0.4305 0.4618 -0.8917 0.4666 0.4319 -0.9084 0.4644 0.4407 -0.8807 0.4580 0.4269 1.6606 0.8129 0.8163 0.8050 0.8079 0.8237 1.6532 0.8189 1.6652 0.8065 0.8186 0.8111 1.6624 0.8129 1.6755 0.7954 1.6484 0.8028 1.6481 0.8166 0.8179 1.6503 0.8077 0.8072 1.6581 0.8127 0.8135 1.6550 0.8213 0.8318 1.6708 0.8104 0.7982 1.6756 0.8070 0.8010 1.6498 0.8163 0.8200 1.6672 0.8217 0.8178 1.6768 0.7969 0.8069 1.6431 0.8202 0.8098 1.6500 0.8216 0.8114 1.6698 0.7973 0.8101 1.6715 0.8096 0.7957 1.6757 0.8114 0.8253 1.6648 0.8147 0.7996 1.6606 0.8129 0.8163 0.8050 0.8079 0.8237 1.6532 0.8189 1.6652 0.8065 0.8186 0.8111 1.6624 0.8129 1.6755 0.7954 1.6484 0.8028 1.6481 0.8166 0.8179 1.6503 0.8077 0.8072 1.6581 0.8127 0.8135 1.6550 0.8213 0.8318 1.6708 0.8104 0.7982 1.6756 0.8070 0.8010 1.6498 0.8163 0.8200 1.6672 0.8217 0.8178 1.6768 0.7969 0.8069 1.6431 0.8202 0.8098 1.6500 0.8216 0.8114 1.6698 0.7973 0.8101 1.6715 0.8096 0.7957 1.6757 0.8114 0.8253 1.6648 0.8147 0.7996 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6898 0.7191 0.2055 0.1217 0.1934 0.6080 0.6657 0.1379 0.1510 0.6598 0.7028 0.7046 0.1982 0.1140 0.7460 0.6802 0.1130 0.1278 0.6876 0.1063 0.1190 0.7926 0.6102 0.1322 0.1707 0.1829 0.6672 0.6857 0.1095 0.1266 0.6556 0.6220 0.1280 0.1464 0.1802 0.7204 0.6112 0.1386 0.1972 0.7233 0.7547 0.1358 0.6185 0.7953 0.1226 0.1887 0.6758 0.8016 0.1681 0.1311 0.7175 0.7140 0.1011 0.6396 0.6835 0.1623 0.7939 0.6039 0.6948 0.7020 0.7384 0.6825 0.7942 0.6445 0.5995 0.7923 0.6592 0.7100 0.6452 0.7973 0 1 0 2 0 55 1 39 3 8 3 14 4 12 4 14 5 12 5 16 6 7 6 10 6 44 7 57 8 9 8 11 10 54 11 24 12 13 12 47 13 51 14 15 16 17 16 19 16 40 17 21 18 19 18 20 18 59 20 54 21 22 21 23 21 50 22 42 23 36 24 25 24 26 24 58 26 45 27 28 27 29 27 41 30 31 30 32 30 46 31 48 33 34 33 35 33 61 34 57 36 37 36 38 38 60 39 40 39 41 39 53 42 43 42 44 45 46 45 47 48 49 48 50 51 52 51 53 54 55 54 56 57 58 57 59 60 61 60 62 -0.032295196 -1601.829700318987 -0.02777 -0.03235 -0.06011 -0.45855 -0.00647 -0.46502 0.01622 0.18903 0.20525 0.51185 1.30101 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 O H H H H H O H O H H H O H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 335.9874 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58;61/rA:63nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;;s61;s61;/rC:3.9558,-1.0779,-1.1771;3.2611,-1.1627,-1.857;3.6579,-1.597,-.4138;-1.5031,2.5378,-2.4594;-1.9481,.4208,-2.8967;-.6672,-.157,-1.2225;3.0533,.456,2.2821;2.1452,.806,2.2484;-1.3607,3.2553,-1.0122;-.4106,3.3327,-.8655;3.5138,.8978,1.5475;-1.6942,2.7251,-.2606;-2.039,-.4041,-2.3786;-1.6683,-1.1441,-2.8905;-1.5223,2.0686,-3.3418;-2.0922,2.5879,-3.9119;.2136,-.1008,-.797;.2149,-.7303,-.0272;1.4609,2.3182,-.7627;1.0183,1.4425,-.7799;2.4068,2.1208,-.62;.2979,-1.9342,1.0596;1.2318,-2.0856,1.3115;-.2561,-1.7845,1.8683;-1.9985,1.4916,1.0591;-2.3925,1.6113,1.9356;-2.545,.7694,.6398;1.2991,1.5873,-3.7544;.3435,1.7423,-3.8124;1.5496,2.0492,-2.945;-3.1604,-2.8358,.9572;-2.4642,-3.1997,.3464;-3.8339,-3.5121,1.0426;-.2446,2.4679,4.418;.1449,2.4223,3.5206;.4002,2.0487,4.9911;-1.4813,-1.663,2.9996;-2.1961,-2.0793,2.4939;-1.8041,-.7871,3.2632;1.6623,-1.0017,-2.8248;1.186,-.7139,-2.0071;1.6466,-.1779,-3.3577;2.9693,-1.9952,1.4161;3.4476,-2.5947,1.9916;3.0445,-1.0824,1.8184;-3.5537,-.2916,-.0738;-3.5271,-1.1832,.3165;-3.1999,-.3947,-.9731;-1.1333,-3.6684,-.5034;-1.0109,-3.3725,-1.4154;-.476,-3.1735,.0244;-.5035,-2.5321,-3.2756;-.4835,-3.0944,-4.0511;.3687,-2.0725,-3.2294;3.9953,1.3394,-.2204;4.0196,.4289,-.6391;4.8268,1.7653,-.4363;.5786,1.8107,1.9178;-.2802,1.4638,1.588;.9258,2.3054,1.1579;-2.4029,.9924,3.8337;-1.6443,1.5278,4.1661;-3.1175,1.1071,4.4615; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 1491 RIJ-ON(X) (HFX calculated with O(N)) on functions 1491 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 210 Dim 399 ENuc 2626.3762533000 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 2.851e-02 Time for diagonalization 0.039 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.080 sec Total time needed 0.119 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 4 335.9874 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58;61/rA:63nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;;s61;s61;/rC:3.9558,-1.0779,-1.1771;3.2611,-1.1627,-1.857;3.6579,-1.597,-.4138;-1.5031,2.5378,-2.4594;-1.9481,.4208,-2.8967;-.6672,-.157,-1.2225;3.0533,.456,2.2821;2.1452,.806,2.2484;-1.3607,3.2553,-1.0122;-.4106,3.3327,-.8655;3.5138,.8978,1.5475;-1.6942,2.7251,-.2606;-2.039,-.4041,-2.3786;-1.6683,-1.1441,-2.8905;-1.5223,2.0686,-3.3418;-2.0922,2.5879,-3.9119;.2136,-.1008,-.797;.2149,-.7303,-.0272;1.4609,2.3182,-.7627;1.0183,1.4425,-.7799;2.4068,2.1208,-.62;.2979,-1.9342,1.0596;1.2318,-2.0856,1.3115;-.2561,-1.7845,1.8683;-1.9985,1.4916,1.0591;-2.3925,1.6113,1.9356;-2.545,.7694,.6398;1.2991,1.5873,-3.7544;.3435,1.7423,-3.8124;1.5496,2.0492,-2.945;-3.1604,-2.8358,.9572;-2.4642,-3.1997,.3464;-3.8339,-3.5121,1.0426;-.2446,2.4679,4.418;.1449,2.4223,3.5206;.4002,2.0487,4.9911;-1.4813,-1.663,2.9996;-2.1961,-2.0793,2.4939;-1.8041,-.7871,3.2632;1.6623,-1.0017,-2.8248;1.186,-.7139,-2.0071;1.6466,-.1779,-3.3577;2.9693,-1.9952,1.4161;3.4476,-2.5947,1.9916;3.0445,-1.0824,1.8184;-3.5537,-.2916,-.0738;-3.5271,-1.1832,.3165;-3.1999,-.3947,-.9731;-1.1333,-3.6684,-.5034;-1.0109,-3.3725,-1.4154;-.476,-3.1735,.0244;-.5035,-2.5321,-3.2756;-.4835,-3.0944,-4.0511;.3687,-2.0725,-3.2294;3.9953,1.3394,-.2204;4.0196,.4289,-.6391;4.8268,1.7653,-.4363;.5786,1.8107,1.9178;-.2802,1.4638,1.588;.9258,2.3054,1.1579;-2.4029,.9924,3.8337;-1.6443,1.5278,4.1661;-3.1175,1.1071,4.4615; -1602.01283353 2626.37625330 -4228.38908683 -7452.00554481 3223.61645798 -3194.08769585 1592.07486232 2.00624215 105.000183326091 105.000183326091 210.000366652183 -105.221917323708 -9.404295658263 -114.626212981971 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.5633 -530.5384 -530.5236 -530.5095 -530.4252 -530.3594 -530.3112 -530.2903 -530.1676 -530.1607 -530.0763 -530.0718 -530.0705 -530.0619 -530.0422 -530.0254 -529.8573 -529.8418 -529.7600 -529.7520 -529.4401 -30.8170 -30.7005 -30.6473 -30.5730 -30.5316 -30.3967 -30.3693 -30.3183 -30.1179 -30.1130 -30.0429 -29.9818 -29.9491 -29.8678 -29.7861 -29.7086 -29.6783 -29.6025 -29.5016 -29.3517 -29.1997 -16.7349 -16.6789 -16.6179 -16.5595 -16.5513 -16.4203 -16.3007 -16.2634 -16.2193 -16.1507 -16.1438 -16.0672 -15.9631 -15.8670 -15.8406 -15.7498 -15.6624 -15.6160 -15.5938 -15.5706 -15.4196 -13.8251 -13.5523 -13.4779 -13.3616 -13.2650 -12.9747 -12.8907 -12.7397 -12.6077 -12.4496 -12.1740 -12.1527 -12.1167 -11.9234 -11.8668 -11.8309 -11.6217 -11.4873 -11.3237 -11.1443 -10.8196 -10.4134 -10.4107 -10.3755 -10.3385 -10.3066 -10.2709 -10.1803 -10.1317 -10.1074 -10.0653 -10.0193 -9.9739 -9.9363 -9.9038 -9.8766 -9.8154 -9.7597 -9.6702 -9.6176 -9.5994 -9.3502 2.0264 2.9623 3.0272 3.2181 3.6239 3.7380 4.1349 4.2437 4.6285 4.8333 5.1747 5.4958 5.6551 5.7885 6.2710 6.3327 6.5527 6.7216 7.0710 7.3036 7.6576 8.0088 8.1389 8.2871 8.3528 8.4076 8.7227 8.8008 9.0048 9.1099 9.1472 9.2581 9.2931 9.5436 9.5936 9.6507 9.7775 9.8058 9.9169 10.1183 10.4679 10.6474 21.0026 21.2508 21.8061 22.0482 22.4375 22.6182 22.9090 22.9634 23.1555 23.2460 23.3249 23.5226 23.5431 23.6523 24.0317 24.1364 24.1924 24.3568 24.5035 24.5918 24.7678 24.8475 24.9843 25.1482 25.3040 25.4590 25.7262 25.7779 25.9916 26.1677 26.3014 26.4772 26.6536 26.8004 26.8823 26.9904 27.0883 27.3523 27.4448 27.5483 27.5570 27.8295 27.9904 28.1392 28.2077 28.4033 28.6819 28.7622 28.8992 29.0243 29.2391 29.3973 29.5763 29.6827 29.6984 30.0563 30.1442 30.1819 30.4437 30.5948 30.9333 30.9874 31.1238 31.5934 31.7537 31.8255 32.0371 32.0428 32.1877 32.2276 32.4565 32.5468 32.6856 32.7726 32.9475 33.0497 33.2973 33.3701 33.5736 33.6807 34.0137 34.1396 34.2888 34.3945 34.4905 34.6994 35.1489 35.5357 36.0029 36.4877 36.5843 36.9426 37.0534 37.3945 37.6286 37.9790 38.2020 38.3467 38.5843 38.8713 38.9754 39.3925 39.6751 39.9185 40.2066 46.2470 46.5986 47.0440 47.2416 47.6117 47.9667 48.0149 48.0810 48.1046 48.1609 48.2282 48.2354 48.2638 48.3068 48.3357 48.3593 48.3868 48.3933 48.4289 48.4590 48.4994 48.5125 48.5447 48.5685 48.5849 48.6012 48.6550 48.6830 48.6906 48.7399 48.7515 48.7626 48.7670 48.8132 48.9245 48.9358 48.9710 48.9884 49.0258 49.0942 49.1139 49.1339 49.1823 49.2416 49.2604 49.3197 49.3792 49.4766 49.5013 49.6442 49.7712 50.0036 50.1874 50.3485 50.4584 50.8206 51.1633 51.2054 51.5924 51.7757 52.1299 52.5528 52.8158 52.8830 53.0978 53.3116 53.4317 53.5747 53.6845 53.7097 53.8819 54.0757 54.1436 54.2364 54.3917 54.5435 54.7204 55.0288 55.0587 55.1964 55.3439 56.3531 57.0062 57.7553 67.0211 67.5154 67.8511 67.9734 68.1621 68.2387 68.4988 68.7997 69.4363 69.6469 69.6981 69.8340 69.9760 70.0539 70.2867 70.4016 70.6553 71.0060 71.4656 72.4811 72.6789 72.9358 73.4371 73.6044 73.6345 73.7843 73.8993 74.0935 74.2728 74.3739 74.5217 75.0098 75.4315 75.6627 75.7471 76.0649 76.2602 76.3965 76.5408 76.7848 77.0955 77.3415 686.7290 687.6273 688.3021 688.8312 689.0987 691.3312 691.7246 692.3114 692.6453 692.8443 693.6804 694.5359 694.9412 695.1455 695.3683 695.6367 695.9477 696.1356 696.8421 697.3781 698.5734 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 O H H H H H O H O H H H O H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H -0.894963 0.456321 0.444899 0.470162 0.461799 0.452830 -0.898736 0.448206 -0.889373 0.444168 0.446528 0.460856 -0.915792 0.455945 -0.888103 0.431958 -0.939622 0.476181 -0.928195 0.453239 0.453491 -0.939703 0.465009 0.470209 -0.924491 0.446497 0.466791 -0.877362 0.441164 0.422065 -0.884777 0.464816 0.428397 -0.862006 0.460889 0.423745 -0.895335 0.444698 0.446264 -0.919868 0.448666 0.454206 -0.885026 0.430401 0.466237 -0.911087 0.448878 0.453497 -0.896873 0.437707 0.455194 -0.880570 0.430471 0.461809 -0.891749 0.466602 0.431912 -0.908363 0.464373 0.440739 -0.880721 0.458042 0.426853 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 O H H H H H O H O H H H O H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H 8.8950 0.5437 0.5551 0.5298 0.5382 0.5472 8.8987 0.5518 8.8894 0.5558 0.5535 0.5391 8.9158 0.5441 8.8881 0.5680 8.9396 0.5238 8.9282 0.5468 0.5465 8.9397 0.5350 0.5298 8.9245 0.5535 0.5332 8.8774 0.5588 0.5779 8.8848 0.5352 0.5716 8.8620 0.5391 0.5763 8.8953 0.5553 0.5537 8.9199 0.5513 0.5458 8.8850 0.5696 0.5338 8.9111 0.5511 0.5465 8.8969 0.5623 0.5448 8.8806 0.5695 0.5382 8.8917 0.5334 0.5681 8.9084 0.5356 0.5593 8.8807 0.5420 0.5731 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 -0.8950 0.4563 0.4449 0.4702 0.4618 0.4528 -0.8987 0.4482 -0.8894 0.4442 0.4465 0.4609 -0.9158 0.4559 -0.8881 0.4320 -0.9396 0.4762 -0.9282 0.4532 0.4535 -0.9397 0.4650 0.4702 -0.9245 0.4465 0.4668 -0.8774 0.4412 0.4221 -0.8848 0.4648 0.4284 -0.8620 0.4609 0.4237 -0.8953 0.4447 0.4463 -0.9199 0.4487 0.4542 -0.8850 0.4304 0.4662 -0.9111 0.4489 0.4535 -0.8969 0.4377 0.4552 -0.8806 0.4305 0.4618 -0.8917 0.4666 0.4319 -0.9084 0.4644 0.4407 -0.8807 0.4580 0.4269 1.6606 0.8129 0.8163 0.8050 0.8079 0.8237 1.6532 0.8189 1.6652 0.8065 0.8186 0.8111 1.6624 0.8129 1.6755 0.7954 1.6484 0.8028 1.6481 0.8166 0.8179 1.6503 0.8077 0.8072 1.6581 0.8127 0.8135 1.6550 0.8213 0.8318 1.6708 0.8104 0.7982 1.6756 0.8070 0.8010 1.6498 0.8163 0.8200 1.6672 0.8217 0.8178 1.6768 0.7969 0.8069 1.6431 0.8202 0.8098 1.6500 0.8216 0.8114 1.6698 0.7973 0.8101 1.6715 0.8096 0.7957 1.6757 0.8114 0.8253 1.6648 0.8147 0.7996 1.6606 0.8129 0.8163 0.8050 0.8079 0.8237 1.6532 0.8189 1.6652 0.8065 0.8186 0.8111 1.6624 0.8129 1.6755 0.7954 1.6484 0.8028 1.6481 0.8166 0.8179 1.6503 0.8077 0.8072 1.6581 0.8127 0.8135 1.6550 0.8213 0.8318 1.6708 0.8104 0.7982 1.6756 0.8070 0.8010 1.6498 0.8163 0.8200 1.6672 0.8217 0.8178 1.6768 0.7969 0.8069 1.6431 0.8202 0.8098 1.6500 0.8216 0.8114 1.6698 0.7973 0.8101 1.6715 0.8096 0.7957 1.6757 0.8114 0.8253 1.6648 0.8147 0.7996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6898 0.7191 0.2055 0.1217 0.1934 0.6080 0.6657 0.1379 0.1510 0.6598 0.7028 0.7046 0.1982 0.1140 0.7460 0.6802 0.1130 0.1278 0.6876 0.1063 0.1190 0.7926 0.6102 0.1322 0.1707 0.1829 0.6672 0.6857 0.1095 0.1266 0.6556 0.6220 0.1280 0.1464 0.1802 0.7204 0.6112 0.1386 0.1972 0.7233 0.7547 0.1358 0.6185 0.7953 0.1226 0.1887 0.6758 0.8016 0.1681 0.1311 0.7175 0.7140 0.1011 0.6396 0.6835 0.1623 0.7939 0.6039 0.6948 0.7020 0.7384 0.6825 0.7942 0.6445 0.5995 0.7923 0.6592 0.7100 0.6452 0.7973 0 1 0 2 0 55 1 39 3 8 3 14 4 12 4 14 5 12 5 16 6 7 6 10 6 44 7 57 8 9 8 11 10 54 11 24 12 13 12 47 13 51 14 15 16 17 16 19 16 40 17 21 18 19 18 20 18 59 20 54 21 22 21 23 21 50 22 42 23 36 24 25 24 26 24 58 26 45 27 28 27 29 27 41 30 31 30 32 30 46 31 48 33 34 33 35 33 61 34 57 36 37 36 38 38 60 39 40 39 41 39 53 42 43 42 44 45 46 45 47 48 49 48 50 51 52 51 53 54 55 54 56 57 58 57 59 60 61 60 62 -0.032295196 -1601.829700902524 -0.02777 -0.03236 -0.06013 -0.45855 -0.00643 -0.46498 0.01622 0.18894 0.20515 0.51177 1.30082