Orca 5.0.4 RELEASE 1 2 3 4 5 6 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 5s3p2d1f 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 S P O O O O O N C C C C C C C C C H H H H H H H H H H H H 1 2 3 3 3 3 3 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 265.1387609999999 AuxInfo=1/0/N:15,16,17,13,14,12,9,10,11,8,6,7,4,5,3,2,1/E:(2,3)(11,12)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,16.4,17.1/rA:29nS1P4OOOO1O1NC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;;s3;s8s9;s9s10;s10;s11s13;s9;s4;s5;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:-3.9501,-1.2415,.0672;-2.3621,-.2031,-.0645;-1.0458,-1.1008,-.3425;-2.3374,.9333,-1.1969;-1.8818,.6255,1.2095;4.5527,1.4729,-.9349;5.0228,.1039,.6352;4.2512,.6181,-.1376;2.3113,-.4994,.9756;.2367,-.6251,-.2762;2.8613,.1718,-.1234;.9768,-.8769,.8652;.7998,.0392,-1.3527;2.1156,.4427,-1.2633;3.0248,-.8211,2.2567;-3.0244,.7629,-2.4313;-2.7959,1.4706,1.9006;.5022,-1.3916,1.6902;.2292,.2289,-2.2504;2.5708,.9683,-2.0893;2.3096,-1.1982,2.9856;3.7901,-1.5808,2.1109;3.516,.0477,2.6906;-4.0632,.4743,-2.2686;-2.543,.0062,-3.0537;-2.9876,1.721,-2.9443;-2.3057,1.7778,2.8206;-3.7171,.9379,2.1417;-3.0342,2.3554,1.3092; 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 969 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 144 Dim 717 ENuc 1537.3978916931 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 5.733e-06 Time for diagonalization 0.307 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.146 sec Total time needed 0.457 sec 16 15 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 265.1387609999999 AuxInfo=1/0/N:15,16,17,13,14,12,9,10,11,8,6,7,4,5,3,2,1/E:(2,3)(11,12)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,16.4,17.1/rA:29nS1P4OOOO1O1NC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;;s3;s8s9;s9s10;s10;s11s13;s9;s4;s5;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:-3.9501,-1.2415,.0672;-2.3621,-.2031,-.0645;-1.0458,-1.1008,-.3425;-2.3374,.9333,-1.1969;-1.8818,.6255,1.2095;4.5527,1.4729,-.9349;5.0228,.1039,.6352;4.2512,.6181,-.1376;2.3113,-.4994,.9756;.2367,-.6251,-.2762;2.8613,.1718,-.1234;.9768,-.8769,.8652;.7998,.0392,-1.3527;2.1156,.4427,-1.2633;3.0248,-.8211,2.2567;-3.0244,.7629,-2.4313;-2.7959,1.4706,1.9006;.5022,-1.3916,1.6902;.2292,.2289,-2.2504;2.5708,.9683,-2.0893;2.3096,-1.1982,2.9856;3.7901,-1.5808,2.1109;3.516,.0477,2.6906;-4.0632,.4743,-2.2686;-2.543,.0062,-3.0537;-2.9876,1.721,-2.9443;-2.3057,1.7778,2.8206;-3.7171,.9379,2.1417;-3.0342,2.3555,1.3092; 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 4 265.1387609999999 AuxInfo=1/0/N:15,16,17,13,14,12,9,10,11,8,6,7,4,5,3,2,1/E:(2,3)(11,12)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,16.4,17.1/rA:29nS1P4OOOO1O1NC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;;s3;s8s9;s9s10;s10;s11s13;s9;s4;s5;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:-3.9501,-1.2415,.0672;-2.3621,-.2031,-.0645;-1.0458,-1.1008,-.3425;-2.3374,.9333,-1.1969;-1.8818,.6255,1.2095;4.5527,1.4729,-.9349;5.0228,.1039,.6352;4.2512,.6181,-.1376;2.3113,-.4994,.9756;.2367,-.6251,-.2762;2.8613,.1718,-.1234;.9768,-.8769,.8652;.7998,.0392,-1.3527;2.1156,.4427,-1.2633;3.0248,-.8211,2.2567;-3.0244,.7629,-2.4313;-2.7959,1.4706,1.9006;.5022,-1.3916,1.6902;.2292,.2289,-2.2504;2.5708,.9683,-2.0893;2.3096,-1.1982,2.9856;3.7901,-1.5808,2.1109;3.516,.0477,2.6906;-4.0632,.4743,-2.2686;-2.543,.0062,-3.0537;-2.9876,1.721,-2.9443;-2.3057,1.7778,2.8206;-3.7171,.9379,2.1417;-3.0342,2.3554,1.3092; -1520.70220100 1537.39789169 -3058.10009269 -5144.93909911 2086.83900642 -3036.87235872 1516.17015773 2.00298914 72.000012869364 72.000012869364 144.000025738727 -108.024670774904 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2419.5325 -2103.6872 -525.0955 -524.8249 -524.8160 -524.2393 -524.2053 -399.1844 -282.3554 -281.5904 -281.5858 -281.5732 -281.1614 -280.7123 -280.4688 -280.3873 -279.9046 -218.1174 -184.8988 -162.4262 -162.2708 -162.2622 -134.6582 -134.6294 -134.5785 -37.2693 -33.7984 -32.4295 -32.2968 -32.0387 -27.8595 -25.5052 -25.0825 -24.1561 -22.9772 -22.7349 -22.6118 -21.8783 -20.3743 -19.9683 -18.8586 -18.2353 -18.1399 -18.0083 -17.6170 -17.2043 -16.6019 -16.4888 -16.2147 -15.8597 -15.4866 -15.4669 -15.1774 -14.8389 -14.5725 -14.4016 -13.9616 -13.7431 -13.3030 -13.0303 -12.8088 -12.4798 -12.1195 -11.8631 -11.5114 -11.2797 -11.2276 -10.8858 -9.9536 -9.7982 -9.6061 -9.4890 -0.3628 1.0410 1.9139 2.8341 3.0121 3.2273 3.4106 3.5142 3.7261 3.9484 4.1564 4.2039 4.7132 4.7833 5.1464 5.2325 5.3169 5.3702 5.3814 5.5682 5.7847 6.0637 6.3273 6.4348 6.7463 6.8992 7.0459 7.2212 7.4746 7.5737 7.7342 7.9434 8.1046 8.1730 8.3715 8.6091 8.7422 9.0427 9.0950 9.3173 9.3955 9.6947 9.8156 10.1628 10.4528 10.6232 10.7063 10.9314 11.1307 11.3138 11.3403 11.4753 11.6564 11.7491 11.8011 12.0116 12.2898 12.3959 12.5088 12.7350 12.9027 13.0204 13.1297 13.2765 13.4255 13.5895 13.6968 13.8912 13.9049 14.1029 14.2389 14.3391 14.5129 14.6839 14.8264 14.8735 14.9252 15.0046 15.3187 15.4104 15.5446 15.6912 15.9666 16.0868 16.2927 16.3943 16.7183 17.0049 17.2582 17.3713 17.8561 18.1660 18.3279 18.4086 18.7141 18.7789 19.0033 19.3400 19.3747 19.5732 19.6818 19.9264 20.0369 20.3623 20.4984 20.7712 20.8745 21.2458 21.6148 21.6956 21.8764 22.1893 22.4238 22.6083 22.8676 22.9517 23.1800 23.4169 23.7111 23.9397 24.0829 24.2097 24.4900 24.8969 25.0312 25.2074 25.3827 25.6216 25.6429 26.0175 26.2168 26.3947 26.8016 26.8666 27.0051 27.2862 27.3765 27.6937 27.8547 28.0136 28.2457 28.4693 28.6829 28.8940 29.0482 29.6355 29.7936 29.8462 29.9497 30.3018 30.4354 30.6654 30.8230 31.0046 31.2060 31.3344 31.7107 31.8943 32.0417 32.5355 32.6789 32.8344 33.1341 33.4182 33.7798 34.3055 34.3781 34.5339 34.7599 35.2633 35.3560 35.7333 36.0846 36.2843 36.3601 36.5729 36.9900 37.2386 37.4328 37.6422 38.2071 38.5055 38.6258 38.8279 39.0742 39.3225 39.3960 39.6880 39.8597 40.3143 40.5490 40.5888 40.7117 40.8272 41.1632 41.1860 41.6205 41.7364 41.9457 42.1633 42.2315 42.4917 42.5863 43.0094 43.1447 43.3221 43.4560 43.4928 43.8666 44.1232 44.2184 44.4601 44.5258 44.8506 45.1266 45.2033 45.2871 45.4876 45.8130 46.2470 46.6127 46.6974 46.8850 47.0858 47.3748 47.6366 47.9318 47.9480 48.1730 48.4250 48.7695 48.9856 49.4016 49.5419 49.6811 50.2105 50.3235 50.7603 51.1506 51.3829 51.6517 52.1943 52.3457 52.9998 53.5219 54.0344 54.2518 54.4693 54.6395 54.7621 54.7845 55.1968 55.7295 56.0843 56.3591 56.5101 56.9283 57.0972 57.4483 57.7784 58.0985 58.3256 58.6956 59.0606 59.5592 59.7733 59.8600 60.4064 60.8045 61.4779 61.5777 61.9103 62.2593 62.6549 62.7787 63.4016 63.6886 64.0129 64.2651 64.5839 64.7701 65.0968 65.2252 65.6988 65.8277 66.6665 66.8275 67.7047 67.8917 68.4272 68.7021 69.3484 69.5343 70.0395 70.8753 70.9749 71.2520 71.5099 71.5314 71.8812 72.0341 72.3417 72.6719 72.9898 73.3516 74.3429 74.5377 74.9471 75.2484 75.6537 76.0607 76.2706 76.3240 76.7788 77.0644 77.1946 77.4588 77.7314 77.9647 78.0932 78.3333 78.4503 78.7181 78.7931 78.9691 79.2185 79.6683 80.1316 80.2441 80.3666 80.8255 81.1493 81.2957 81.4418 81.6743 81.9708 82.0751 82.2202 82.3592 82.4769 82.8783 83.0188 83.1485 83.3430 83.5651 83.6824 83.8546 83.9488 84.0546 84.6581 84.7993 85.2118 85.4847 85.7731 86.1051 86.4548 86.7221 87.0351 87.2687 87.4700 87.7337 88.0466 88.4266 88.5865 88.9444 89.2776 89.4553 89.6486 89.9728 90.0950 90.3858 91.0469 91.1470 91.5015 92.0588 92.1636 92.2665 92.3746 92.6051 92.8707 93.1230 93.2935 93.5932 93.9959 94.0617 95.0555 95.3113 95.7846 95.8390 95.9461 96.2188 96.4688 96.6484 96.7314 96.9541 97.1692 97.5347 97.8445 98.3244 98.4320 99.0046 99.3912 99.7079 100.0483 100.1119 100.2866 100.4215 100.6183 100.7944 101.1384 101.3753 101.5431 101.8563 102.5101 102.6585 103.2353 103.6475 104.1902 104.3068 104.6145 105.3045 105.5201 105.7090 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