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:-4.0056,-.16,1.162;-2.3674,.0999,.2315;-1.0673,-.0882,1.1754;-2.0997,-.8543,-1.0302;-2.0622,1.532,-.3991;4.5838,1.3925,-.868;4.963,-.6564,-.3917;4.2358,.3029,-.483;2.2125,-1.1046,-.097;.2202,.0132,.7193;2.8405,.145,-.0863;.8822,-1.1308,.3107;.8617,1.2408,.7233;2.1754,1.2987,.3086;2.8412,-2.3965,-.5329;-2.5872,-2.1909,-1.0485;-3.0318,2.1719,-1.2231;.3558,-2.0765,.3218;.3446,2.1314,1.0501;2.6919,2.2472,.2959;2.0726,-3.1613,-.6296;3.3479,-2.3118,-1.4923;3.5772,-2.7477,.1878;-2.3515,-2.596,-2.0294;-3.665,-2.2199,-.8878;-2.1057,-2.8053,-.2852;-2.6681,3.1783,-1.4124;-3.9986,2.2244,-.7207;-3.1457,1.6486,-2.1732; 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 1541.5258877136 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 5.668e-06 Time for diagonalization 0.388 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.173 sec Total time needed 0.565 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:-4.0056,-.16,1.162;-2.3674,.0999,.2315;-1.0673,-.0882,1.1754;-2.0997,-.8543,-1.0302;-2.0622,1.532,-.3991;4.5838,1.3925,-.868;4.963,-.6564,-.3917;4.2358,.3029,-.483;2.2125,-1.1046,-.0971;.2202,.0132,.7193;2.8405,.145,-.0863;.8822,-1.1308,.3107;.8617,1.2408,.7233;2.1754,1.2987,.3086;2.8412,-2.3965,-.5329;-2.5872,-2.1909,-1.0485;-3.0318,2.1719,-1.2231;.3558,-2.0765,.3218;.3446,2.1314,1.0501;2.6919,2.2472,.2959;2.0726,-3.1613,-.6296;3.3479,-2.3118,-1.4923;3.5772,-2.7477,.1878;-2.3515,-2.596,-2.0294;-3.665,-2.2199,-.8878;-2.1057,-2.8053,-.2852;-2.6681,3.1783,-1.4124;-3.9986,2.2244,-.7207;-3.1457,1.6486,-2.1732; 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:-4.0056,-.16,1.162;-2.3674,.0999,.2315;-1.0673,-.0882,1.1754;-2.0997,-.8543,-1.0302;-2.0622,1.532,-.3991;4.5838,1.3925,-.868;4.963,-.6564,-.3917;4.2358,.3029,-.483;2.2125,-1.1046,-.097;.2202,.0132,.7193;2.8405,.145,-.0863;.8822,-1.1308,.3107;.8617,1.2408,.7233;2.1754,1.2987,.3086;2.8412,-2.3965,-.5329;-2.5872,-2.1909,-1.0485;-3.0318,2.1719,-1.2231;.3558,-2.0765,.3218;.3446,2.1314,1.0501;2.6919,2.2472,.2959;2.0726,-3.1613,-.6296;3.3479,-2.3118,-1.4923;3.5772,-2.7477,.1878;-2.3515,-2.596,-2.0294;-3.665,-2.2199,-.8878;-2.1057,-2.8053,-.2852;-2.6681,3.1783,-1.4124;-3.9986,2.2244,-.7207;-3.1457,1.6486,-2.1732; -1520.70211669 1541.52588771 -3062.22800440 -5153.11447485 2090.88647044 -3036.87401826 1516.17190157 2.00298793 72.000163106268 72.000163106268 144.000326212536 -108.024177928524 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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-524.8218 -524.2708 -524.2424 -399.2018 -282.3567 -281.6124 -281.5896 -281.5813 -281.1893 -280.7186 -280.4649 -280.4410 -279.9773 -218.1194 -184.8954 -162.4287 -162.2720 -162.2649 -134.6548 -134.6258 -134.5754 -37.2950 -33.8052 -32.4322 -32.3316 -32.0429 -27.8853 -25.5182 -25.1156 -24.1552 -22.9936 -22.7513 -22.6119 -21.9128 -20.4007 -19.9622 -18.8942 -18.2544 -18.1474 -18.0453 -17.6140 -17.2070 -16.6066 -16.5086 -16.2227 -15.8437 -15.5246 -15.4423 -15.2373 -14.8642 -14.6338 -14.4680 -14.0066 -13.7049 -13.3325 -13.1013 -12.7727 -12.4443 -12.1196 -11.9148 -11.5190 -11.3011 -11.2557 -10.9556 -9.9959 -9.7817 -9.5897 -9.5062 -0.3529 1.0207 1.8513 2.7643 3.0339 3.1840 3.3754 3.5502 3.7412 3.8150 4.1354 4.3550 4.6901 4.7907 5.0359 5.2180 5.2808 5.3291 5.4346 5.5361 5.8085 6.0943 6.1734 6.5111 6.7346 6.9974 7.0504 7.1187 7.4383 7.5428 7.8395 7.9140 8.0975 8.2449 8.5246 8.5434 8.7188 8.7958 9.1888 9.3775 9.4927 9.6185 9.8045 10.0421 10.2980 10.6864 10.8013 10.9064 11.0816 11.2795 11.3812 11.4731 11.6920 11.7426 11.8891 12.0173 12.1749 12.3620 12.4636 12.6530 12.8546 13.0981 13.1523 13.2293 13.4970 13.6001 13.7383 13.8721 14.1566 14.2310 14.2673 14.4846 14.5134 14.6562 14.7177 14.7912 14.8867 15.1911 15.2878 15.3166 15.5285 15.6290 15.7815 15.9550 16.2741 16.4723 16.7186 17.0208 17.4517 17.6702 17.7995 17.8869 18.3050 18.4464 18.5789 18.6735 19.0140 19.0920 19.4269 19.4551 19.6237 19.8560 19.9712 20.3318 20.5841 20.8755 21.0557 21.2152 21.5427 21.7595 21.8919 22.0808 22.3497 22.4216 22.6757 22.8996 23.1791 23.4854 23.5205 23.8584 24.1872 24.2720 24.6131 24.7723 24.9589 25.1057 25.2755 25.5143 25.9424 26.1739 26.3159 26.4570 26.8195 26.8763 27.1115 27.4412 27.5072 27.6673 27.8704 28.0854 28.2122 28.5956 28.7730 29.0178 29.1920 29.5504 29.5796 29.7883 30.0589 30.1080 30.4373 30.6836 30.9421 31.1460 31.2126 31.3607 31.6275 31.7820 31.8563 32.3556 32.5037 32.5745 33.2559 33.3172 33.6964 33.8676 34.0811 34.4038 34.9829 35.3431 35.5094 35.8435 36.1085 36.3285 36.4370 36.6507 36.9208 37.1433 37.2777 37.9583 38.0050 38.3233 38.4470 38.9156 39.2529 39.4094 39.6236 39.7378 39.9487 40.3741 40.5287 40.6442 40.6993 40.9207 40.9771 41.3478 41.3961 41.8536 42.0052 42.1446 42.3707 42.4398 42.7470 43.1270 43.1567 43.3301 43.5097 43.5662 43.8385 44.0533 44.2700 44.3221 44.5986 44.7225 45.0420 45.1574 45.3626 45.6099 45.8090 45.8855 46.4604 46.7765 46.9635 47.0320 47.2472 47.3852 47.7143 48.0427 48.3195 48.5040 48.9504 49.0707 49.3694 49.8241 49.9093 50.1914 50.4401 50.8847 51.0196 51.4202 51.5513 51.9411 52.5737 53.0029 53.6328 54.0311 54.2086 54.2688 54.5917 54.8155 54.9937 55.2257 55.7844 56.0739 56.3470 56.6016 56.7702 57.2267 57.4156 57.5774 58.1048 58.3468 58.9034 59.0855 59.3840 59.8018 59.9238 60.2313 60.7522 61.3478 61.6750 61.7782 62.5549 62.5930 62.7105 63.4185 63.6575 64.1432 64.3540 64.6120 64.8642 64.9176 65.1235 65.4192 66.0264 66.8263 66.9703 67.6304 68.0430 68.4109 68.7972 69.3242 69.4116 69.9620 70.8096 71.0914 71.1548 71.4241 71.6688 71.7777 72.0351 72.2222 72.6799 72.9593 73.4000 74.1104 74.4647 75.1233 75.2262 75.6273 75.7266 76.1584 76.3654 76.7421 77.0064 77.1047 77.1429 77.6146 77.9213 78.1731 78.3464 78.5465 78.6152 78.7280 78.9060 79.1185 79.7221 80.0780 80.1765 80.6327 80.7949 81.0951 81.3053 81.4471 81.6480 81.8491 81.9346 82.2676 82.4552 82.5799 82.8093 82.9723 83.0560 83.3504 83.5138 83.6763 83.8499 84.1287 84.2562 84.3553 84.8444 85.0657 85.3265 85.4822 86.1360 86.3318 86.5713 87.0479 87.2471 87.4859 87.6292 88.0686 88.3553 88.5981 88.9640 89.1594 89.2790 89.5422 89.8831 90.0024 90.3670 90.7929 91.1325 91.4369 92.0017 92.2317 92.3025 92.3876 92.5179 92.7401 93.1388 93.2301 93.4767 94.0288 94.2297 95.0211 95.4567 95.4661 95.8859 96.0308 96.2437 96.6100 96.7427 96.8297 97.0424 97.2537 97.5674 97.9268 98.3811 98.4230 98.7334 99.3840 99.5507 99.9236 99.9512 100.2329 100.4360 100.8127 100.9256 101.0439 101.2776 101.6530 101.9672 102.4448 102.6424 103.1840 103.6472 103.9567 104.4858 104.7659 105.3666 105.4769 105.7690 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