Orca 5.0.4 RELEASE 1 2 3 4 5 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 5s3p2d1f 5s3p2d1f 3s2p1d 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 S S S P O O C C C C C C C C H H H H H H H H H H H H H H H H H H H 1 1 1 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 255.25316099999992 AuxInfo=1/0/N:12,13,14,9,10,11,8,7,5,6,4,3,2,1/E:(1,2)(4,5)(9,10)/CRV:11.4,12.1/rA:33nSSS1P4OOCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s4;s1;s2s7;s5;s6;s2;s9;s10;s11;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:-.0633,-1.4839,-.6083;-3.4433,-.7312,-.5282;1.3177,.0684,2.1156;1.1586,-.0049,.198;2.5251,-.2065,-.619;.5818,1.3154,-.5068;-1.2103,-1.7838,.7734;-2.3217,-.76,.8976;3.6436,-.9125,-.0701;1.1775,2.5915,-.2329;-2.8941,.7531,-1.4195;3.4232,-2.4071,-.0019;.2567,3.667,-.7544;-3.329,2.048,-.7599;-.629,-1.842,1.6953;-1.6204,-2.7736,.5707;-1.9133,.2357,1.0775;-2.9217,-1.0097,1.7755;4.4755,-.6728,-.7318;3.873,-.514,.921;1.3324,2.7014,.8439;2.1536,2.6448,-.7212;-1.8142,.7116,-1.554;-3.3415,.6593,-2.4104;4.3454,-2.8911,.3214;2.6445,-2.6656,.7148;3.1473,-2.8171,-.9726;.6984,4.6462,-.5692;.0954,3.5686,-1.8274;-.711,3.6353,-.2551;-4.4124,2.0954,-.6605;-2.8994,2.1547,.237;-3.0013,2.9064,-1.3494; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 903 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 146 Dim 744 ENuc 1570.2659143532 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 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 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 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 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 1.424e-04 Time for diagonalization 0.212 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.155 sec Total time needed 0.370 sec 16 16 16 15 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 255.25316099999992 AuxInfo=1/0/N:12,13,14,9,10,11,8,7,5,6,4,3,2,1/E:(1,2)(4,5)(9,10)/CRV:11.4,12.1/rA:33nSSS1P4OOCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s4;s1;s2s7;s5;s6;s2;s9;s10;s11;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:-.0633,-1.4839,-.6083;-3.4433,-.7312,-.5282;1.3177,.0684,2.1156;1.1586,-.0049,.198;2.5251,-.2065,-.619;.5818,1.3154,-.5068;-1.2103,-1.7838,.7734;-2.3217,-.76,.8976;3.6436,-.9125,-.0701;1.1775,2.5915,-.2329;-2.8941,.7531,-1.4195;3.4232,-2.4071,-.0019;.2567,3.667,-.7544;-3.329,2.048,-.7599;-.629,-1.842,1.6953;-1.6204,-2.7736,.5707;-1.9133,.2357,1.0775;-2.9217,-1.0097,1.7755;4.4755,-.6728,-.7318;3.873,-.514,.921;1.3324,2.7014,.8439;2.1536,2.6448,-.7212;-1.8142,.7116,-1.554;-3.3415,.6593,-2.4104;4.3454,-2.8911,.3214;2.6445,-2.6656,.7148;3.1473,-2.8171,-.9726;.6984,4.6462,-.5692;.0954,3.5686,-1.8274;-.711,3.6353,-.2551;-4.4124,2.0954,-.6605;-2.8994,2.1547,.237;-3.0013,2.9064,-1.3494; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 255.25316099999992 AuxInfo=1/0/N:12,13,14,9,10,11,8,7,5,6,4,3,2,1/E:(1,2)(4,5)(9,10)/CRV:11.4,12.1/rA:33nSSS1P4OOCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s4;s1;s2s7;s5;s6;s2;s9;s10;s11;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:-.0633,-1.4839,-.6083;-3.4433,-.7312,-.5282;1.3177,.0684,2.1156;1.1586,-.0049,.198;2.5251,-.2065,-.619;.5818,1.3154,-.5068;-1.2103,-1.7838,.7734;-2.3217,-.76,.8976;3.6436,-.9125,-.0701;1.1775,2.5915,-.2329;-2.8941,.7531,-1.4195;3.4232,-2.4071,-.0019;.2567,3.667,-.7544;-3.329,2.048,-.7599;-.629,-1.842,1.6953;-1.6204,-2.7736,.5707;-1.9133,.2357,1.0775;-2.9217,-1.0097,1.7755;4.4755,-.6728,-.7318;3.873,-.514,.921;1.3324,2.7014,.8439;2.1536,2.6448,-.7212;-1.8142,.7116,-1.554;-3.3415,.6593,-2.4104;4.3454,-2.8911,.3214;2.6445,-2.6656,.7148;3.1473,-2.8171,-.9726;.6984,4.6462,-.5692;.0954,3.5686,-1.8274;-.711,3.6353,-.2551;-4.4124,2.0954,-.6605;-2.8994,2.1547,.237;-3.0013,2.9064,-1.3494; -2002.86488144 1570.26591435 -3573.13079579 -5883.58682307 2310.45602728 -4000.77259252 1997.90771108 2.00248118 72.999941727033 72.999941727033 145.999883454066 -120.690129211505 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 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90.6802 90.8838 91.4688 91.5539 91.7176 91.8832 92.0399 93.4327 93.5483 93.7226 93.9316 94.1036 94.2641 94.5467 95.0050 95.6875 96.9815 97.1281 97.2551 97.6020 97.8218 97.9197 98.0571 98.4223 98.7855 99.1803 99.7634 99.8763 99.9632 100.1793 100.4154 100.6217 100.8114 100.9390 101.2973 101.3779 101.4249 101.4650 101.7553 102.1069 102.3547 102.7019 102.8816 103.0176 103.5085 103.8839 104.2516 104.5119 104.7139 105.1113 105.2420 105.3944 105.8420 106.0977 106.2343 106.4557 106.6684 106.9087 107.4045 107.5823 107.7468 108.3577 108.6070 108.7038 108.8081 109.1840 109.5446 110.1702 110.2188 110.3572 110.6865 110.8372 110.9534 111.2777 111.5038 111.6264 111.8508 112.2464 112.4927 112.8331 112.9864 113.1845 113.2696 113.4303 113.7775 113.8603 113.9853 114.1573 114.4010 114.5503 114.8079 115.0014 115.0815 115.3526 115.6001 116.1828 116.5048 116.9735 117.1487 117.5127 117.8025 118.3738 118.4486 118.7664 119.1222 119.4527 119.7129 120.3085 120.4293 120.7864 121.0397 121.3040 121.3662 121.7237 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