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:-2.3421,-1.4996,1.0517;-2.3664,.0129,-.1167;-1.1764,1.0971,.0624;-2.2631,-.2661,-1.6804;-3.6294,.9783,-.0309;4.922,-.1557,.7116;4.6678,-.2871,-1.4063;4.2449,-.1243,-.2872;2.142,-.1006,1.0577;.1457,.751,-.019;2.8184,.1497,-.1406;.7851,.2098,1.0813;.8314,.9858,-1.199;2.1741,.6764,-1.2528;2.7438,-.6958,2.2975;-2.9353,-1.3659,-2.2865;-4.2188,1.328,1.2169;.2139,.02,1.98;.3234,1.4075,-2.0548;2.7267,.8447,-2.1652;3.4091,.0058,2.7976;1.9498,-.9638,2.9924;3.3221,-1.5948,2.0927;-2.7881,-2.2829,-1.7151;-2.5092,-1.4853,-3.2791;-4.0031,-1.1643,-2.3764;-4.3537,.4511,1.8513;-5.1881,1.7666,.9947;-3.6071,2.0625,1.7421; 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 1539.4300440409 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 5.874e-06 Time for diagonalization 0.277 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.152 sec Total time needed 0.432 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:-2.3421,-1.4996,1.0517;-2.3664,.0129,-.1167;-1.1764,1.0971,.0624;-2.2631,-.2661,-1.6804;-3.6294,.9783,-.0309;4.922,-.1557,.7116;4.6678,-.2871,-1.4063;4.2449,-.1243,-.2872;2.142,-.1006,1.0577;.1457,.751,-.019;2.8184,.1497,-.1406;.7851,.2098,1.0813;.8314,.9858,-1.199;2.1741,.6764,-1.2528;2.7438,-.6958,2.2975;-2.9353,-1.3659,-2.2865;-4.2188,1.328,1.2169;.2139,.02,1.98;.3234,1.4075,-2.0548;2.7267,.8447,-2.1652;3.4091,.0058,2.7976;1.9498,-.9638,2.9924;3.3221,-1.5948,2.0927;-2.7881,-2.2829,-1.7151;-2.5092,-1.4853,-3.2791;-4.0031,-1.1643,-2.3764;-4.3537,.4511,1.8513;-5.1881,1.7666,.9947;-3.6071,2.0625,1.7421; 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:-2.3421,-1.4996,1.0517;-2.3664,.0129,-.1167;-1.1764,1.0971,.0624;-2.2631,-.2661,-1.6804;-3.6294,.9783,-.0309;4.922,-.1557,.7116;4.6678,-.2871,-1.4063;4.2449,-.1243,-.2872;2.142,-.1006,1.0577;.1457,.751,-.019;2.8184,.1497,-.1406;.7851,.2098,1.0813;.8314,.9858,-1.199;2.1741,.6764,-1.2528;2.7438,-.6958,2.2975;-2.9353,-1.3659,-2.2865;-4.2188,1.328,1.2169;.2139,.02,1.98;.3234,1.4075,-2.0548;2.7267,.8447,-2.1652;3.4091,.0058,2.7976;1.9498,-.9638,2.9924;3.3221,-1.5948,2.0927;-2.7881,-2.2829,-1.7151;-2.5092,-1.4853,-3.2791;-4.0031,-1.1643,-2.3764;-4.3537,.4511,1.8513;-5.1881,1.7666,.9947;-3.6071,2.0625,1.7421; -1520.70486164 1539.43004404 -3060.13490568 -5149.24141469 2089.10650901 -3036.88139043 1516.17652880 2.00298668 71.999983768124 71.999983768124 143.999967536248 -108.026464951510 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2419.5788 -2103.6876 -525.0685 -524.8282 -524.7920 -524.1788 -524.1470 -399.1090 -282.2456 -281.5460 -281.5441 -281.4892 -281.0551 -280.6188 -280.3577 -280.2926 -279.8095 -218.1635 -184.9020 -162.4693 -162.3151 -162.3138 -134.6534 -134.6349 -134.5870 -37.1973 -33.7783 -32.4234 -32.2329 -32.0575 -27.7666 -25.3952 -24.9866 -24.1279 -22.8870 -22.7164 -22.5733 -21.8776 -20.2647 -19.9553 -18.7636 -18.1461 -18.0259 -17.8841 -17.5964 -17.1779 -16.4878 -16.3006 -16.1088 -15.8996 -15.4937 -15.4478 -15.3706 -14.7371 -14.5807 -14.2575 -14.1168 -13.5356 -13.1090 -12.9476 -12.7272 -12.2802 -12.0715 -11.9737 -11.5914 -11.2101 -11.1614 -10.8521 -9.9577 -9.7326 -9.5629 -9.4592 -0.2629 1.1329 1.9799 2.9066 3.0402 3.2187 3.5172 3.6329 3.8260 3.8818 4.0515 4.3404 4.7646 4.9512 5.0435 5.2075 5.3420 5.4282 5.4804 5.6426 5.7550 6.1763 6.2838 6.5291 6.6956 6.7786 6.8662 7.2965 7.4490 7.6751 7.8121 7.8559 8.0257 8.1700 8.4009 8.5152 8.7055 8.9222 9.1271 9.2392 9.6238 9.6921 9.7678 10.3246 10.5751 10.8106 10.8803 11.0210 11.2835 11.3316 11.4806 11.5577 11.7424 11.8175 11.9533 12.0406 12.3170 12.4644 12.5657 12.7702 13.0002 13.0978 13.2591 13.3397 13.5193 13.6771 13.7951 13.9719 14.1321 14.1839 14.3733 14.5104 14.6449 14.7098 14.8273 14.9257 15.0978 15.1637 15.2734 15.3943 15.5448 15.6171 16.0054 16.1348 16.4330 16.5630 16.6619 16.8710 17.4324 17.5537 17.6296 18.0338 18.2928 18.3839 18.4969 18.8602 19.0727 19.2810 19.4183 19.6520 19.7717 19.9201 20.0246 20.1711 20.5630 20.7259 21.0585 21.1023 21.4883 21.6407 21.9645 22.0696 22.1576 22.4713 22.7105 22.8796 23.1004 23.1972 23.6023 23.9302 24.1401 24.3581 24.4987 24.5649 24.8581 25.1628 25.2730 25.4001 25.7549 25.9962 26.2149 26.4332 26.6213 26.8284 27.0105 27.1124 27.4067 27.6458 27.8830 27.9622 28.2489 28.3326 28.6327 28.7621 29.0740 29.3928 29.6589 29.8331 30.1217 30.2972 30.5052 30.6307 30.8648 31.0815 31.2569 31.3961 31.5218 31.6504 31.9192 32.2106 32.4526 32.9618 33.0394 33.2757 33.7819 34.0195 34.4692 34.7120 35.0047 35.1936 35.4954 35.9765 36.1185 36.3155 36.5713 36.8546 37.0135 37.1291 37.5716 37.8409 37.9183 38.3085 38.5946 38.7692 38.9484 39.2837 39.6385 39.7613 40.1091 40.2379 40.5001 40.7460 40.7692 41.0031 41.1419 41.2265 41.5717 41.6991 41.7076 42.0618 42.3303 42.4377 42.9038 42.9361 43.0826 43.2409 43.4066 43.5562 43.6949 43.8935 44.2677 44.4475 44.9199 44.9729 45.1534 45.2027 45.6260 45.6795 45.8637 46.1965 46.4837 46.6730 46.9221 47.1510 47.3816 47.5944 47.8233 48.2575 48.3018 48.5101 48.9261 49.1208 49.2944 49.5296 50.0399 50.1468 50.6167 50.8220 51.0928 51.5513 51.7733 52.0395 52.5632 52.9289 53.8434 54.0511 54.4454 54.6036 54.7726 54.8553 55.0012 55.2740 55.8216 55.9365 56.4229 56.8187 56.9056 57.0927 57.4250 57.5230 57.9016 58.3953 58.9011 59.1043 59.6555 59.7321 60.3209 60.5559 60.8217 61.0917 61.6174 62.0099 62.0932 62.5981 62.7834 62.9816 63.6148 63.9191 64.3565 64.4543 64.7158 64.8254 65.0835 65.4526 65.7986 66.5294 66.9981 67.3799 67.7592 67.9644 68.7592 69.0603 69.3312 69.8546 70.5683 71.0700 71.3739 71.5382 71.6778 71.9357 72.0421 72.3368 72.5059 73.3463 73.7460 74.4320 74.6208 74.9282 75.0643 75.5583 75.8035 76.0983 76.5083 76.7553 77.1037 77.1707 77.4382 77.6369 77.9841 78.1644 78.4317 78.4745 78.6392 78.9153 79.0294 79.3585 79.8654 80.1897 80.4043 80.6834 80.8890 81.0972 81.2256 81.4320 81.6148 81.7640 81.9477 82.2273 82.5166 82.6079 82.8089 82.9327 83.1231 83.1300 83.4676 83.6108 83.8980 84.0205 84.2978 84.6211 84.7404 85.1735 85.2688 85.6251 85.7452 86.2341 86.3785 86.9212 87.1230 87.5902 87.9281 88.0456 88.4996 88.6414 89.0057 89.3462 89.4083 89.4598 89.9559 90.1733 90.3824 90.4721 91.0933 91.2255 92.0700 92.1445 92.3166 92.4133 92.4903 92.8038 92.9411 93.1863 93.3180 94.0647 94.2482 94.9329 95.6156 95.6887 95.9266 96.1627 96.2296 96.4392 96.6895 97.0390 97.1283 97.3660 97.6901 98.0739 98.5334 98.7747 99.1439 99.4073 99.7517 99.9076 100.2745 100.3243 100.4860 100.7611 100.8136 101.0940 101.3323 101.5904 101.7945 102.3039 103.0426 103.3710 103.7680 103.9884 104.4929 104.7784 105.4759 105.6664 105.7713 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