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:-2.3921,-1.4813,1.0885;-2.3439,-.1054,-.2364;-1.0837,-.1104,-1.2541;-3.5392,-.0684,-1.2863;-2.2793,1.4011,.2738;4.7359,1.5669,-.0367;4.5825,.0123,1.4223;4.1391,.6746,.5155;2.1839,-.8534,.2465;.1972,.0613,-.7969;2.7775,.4,.0671;.8769,-.9938,-.2141;.8033,1.2953,-.9644;2.1069,1.452,-.5439;2.8428,-2.0502,.8685;-4.185,-1.2567,-1.7314;-2.9554,1.8206,1.4548;.3789,-1.9483,-.1103;.2647,2.1126,-1.4225;2.6035,2.4014,-.6781;2.2277,-2.9323,.7011;3.8299,-2.2478,.4545;2.9655,-1.9249,1.9428;-3.5479,-1.814,-2.4192;-5.0854,-.9444,-2.2542;-4.4546,-1.8997,-.8927;-2.7521,1.1464,2.2873;-4.0322,1.8743,1.2899;-2.5813,2.8131,1.6922; 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 1542.2577595680 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 6.003e-06 Time for diagonalization 0.269 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.188 sec Total time needed 0.468 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:-2.3921,-1.4813,1.0885;-2.3439,-.1054,-.2364;-1.0837,-.1104,-1.2541;-3.5392,-.0684,-1.2863;-2.2793,1.4011,.2738;4.7359,1.5669,-.0367;4.5825,.0123,1.4223;4.1391,.6746,.5155;2.1839,-.8534,.2465;.1972,.0613,-.7969;2.7775,.4,.0671;.8769,-.9938,-.2141;.8033,1.2953,-.9644;2.1069,1.452,-.5439;2.8428,-2.0502,.8685;-4.185,-1.2567,-1.7314;-2.9554,1.8206,1.4548;.3789,-1.9483,-.1103;.2647,2.1126,-1.4225;2.6035,2.4014,-.6781;2.2277,-2.9323,.7011;3.8299,-2.2478,.4545;2.9655,-1.9249,1.9428;-3.5479,-1.814,-2.4192;-5.0854,-.9444,-2.2542;-4.4546,-1.8997,-.8927;-2.7521,1.1464,2.2873;-4.0322,1.8743,1.2899;-2.5813,2.8131,1.6922; 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:-2.3921,-1.4813,1.0885;-2.3439,-.1054,-.2364;-1.0837,-.1104,-1.2541;-3.5392,-.0684,-1.2863;-2.2793,1.4011,.2738;4.7359,1.5669,-.0367;4.5825,.0123,1.4223;4.1391,.6746,.5155;2.1839,-.8534,.2465;.1972,.0613,-.7969;2.7775,.4,.0671;.8769,-.9938,-.2141;.8033,1.2953,-.9644;2.1069,1.452,-.5439;2.8428,-2.0502,.8685;-4.185,-1.2567,-1.7314;-2.9554,1.8206,1.4548;.3789,-1.9483,-.1103;.2647,2.1126,-1.4225;2.6035,2.4014,-.6781;2.2277,-2.9323,.7011;3.8299,-2.2478,.4545;2.9655,-1.9249,1.9428;-3.5479,-1.814,-2.4192;-5.0854,-.9444,-2.2542;-4.4546,-1.8997,-.8927;-2.7521,1.1464,2.2873;-4.0322,1.8743,1.2899;-2.5813,2.8131,1.6922; -1520.70436938 1542.25775957 -3062.96212894 -5154.90661281 2091.94448386 -3036.88424330 1516.17987393 2.00298414 72.000042466457 72.000042466457 144.000084932914 -108.027041682406 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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-524.7996 -524.1825 -524.1513 -399.1086 -282.2375 -281.5514 -281.5401 -281.4848 -281.0526 -280.6143 -280.3485 -280.2927 -279.8101 -218.1669 -184.8973 -162.4733 -162.3188 -162.3159 -134.6467 -134.6294 -134.5849 -37.2004 -33.7745 -32.4021 -32.2365 -32.0691 -27.7620 -25.3892 -24.9812 -24.1220 -22.8894 -22.7349 -22.5721 -21.8654 -20.2592 -19.9155 -18.7657 -18.1448 -18.0207 -17.8920 -17.5964 -17.1816 -16.4888 -16.2701 -16.1406 -15.8780 -15.4978 -15.3779 -15.3542 -14.7663 -14.6074 -14.2664 -14.1273 -13.5363 -13.1083 -12.9308 -12.7270 -12.3106 -12.0877 -11.9298 -11.5666 -11.2103 -11.1639 -10.8709 -9.9586 -9.7102 -9.5702 -9.4694 -0.2516 1.1343 1.9671 2.8938 3.0493 3.2349 3.5403 3.6436 3.8027 3.8687 4.0455 4.3344 4.7677 4.9604 5.0260 5.2265 5.3696 5.4525 5.4688 5.5977 5.7338 6.0701 6.3669 6.4865 6.6475 6.8386 7.0365 7.4361 7.4758 7.5164 7.6410 7.8676 7.8835 8.1996 8.4041 8.5650 8.7269 9.1016 9.2595 9.3692 9.4621 9.6400 9.7511 10.3008 10.5239 10.7903 10.9028 11.0080 11.1278 11.3930 11.4293 11.5468 11.6447 11.9063 12.0123 12.2113 12.2520 12.4272 12.6249 12.7009 13.0023 13.0350 13.3268 13.4340 13.5651 13.7316 13.8503 13.8953 14.0633 14.1296 14.3844 14.4671 14.5279 14.7242 14.8106 14.8543 15.0128 15.2960 15.3314 15.4502 15.7102 15.8844 16.0146 16.1872 16.2503 16.5541 16.6309 16.8820 17.1514 17.4391 17.8075 17.9979 18.2946 18.4072 18.7303 18.8563 19.0417 19.1976 19.2655 19.5705 19.7826 19.9632 20.0602 20.3285 20.4730 20.6997 20.9673 21.2077 21.2787 21.6557 21.9021 22.1580 22.3840 22.5153 22.7168 22.8423 23.0173 23.2348 23.4226 23.8501 23.9277 24.2983 24.5237 24.7468 24.8974 25.1799 25.4324 25.5478 26.0109 26.1513 26.2615 26.3730 26.5764 26.6547 27.0084 27.0513 27.3849 27.7301 27.8661 28.0285 28.3103 28.5298 28.7398 28.9851 29.3218 29.4157 29.7504 29.8249 30.1453 30.2095 30.5281 30.5982 30.7342 30.7959 31.2193 31.3800 31.5762 31.8272 31.9829 32.2679 32.7626 32.9286 33.0306 33.4275 33.6676 33.9829 34.4500 34.6665 34.7924 34.9923 35.6314 35.8757 36.2200 36.4220 36.6573 36.7765 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72.1561 72.5563 73.3494 73.7360 74.3330 74.6785 75.0213 75.3180 75.5416 75.8328 76.2100 76.5304 76.6603 77.0237 77.1623 77.2846 77.6681 78.0094 78.3458 78.4349 78.5529 78.7672 78.8654 78.9593 79.2512 79.8209 79.9626 80.2586 80.5717 80.8984 81.1752 81.2636 81.3582 81.5053 81.6914 81.7729 82.4219 82.5624 82.7605 82.8768 82.9978 83.1785 83.3242 83.4848 83.7656 83.8201 83.9786 84.2470 84.3135 84.5136 85.0786 85.3105 85.7934 86.0013 86.3185 86.5398 87.0227 87.1892 87.4986 87.9765 88.1486 88.4157 88.5473 89.0597 89.3000 89.3743 89.5229 89.9593 90.0338 90.5411 90.8477 90.9934 91.4242 92.0915 92.1277 92.2046 92.4187 92.5374 92.7317 92.9257 92.9692 93.6014 93.9906 94.1924 95.0365 95.6618 95.7911 95.9021 95.9575 96.2877 96.3674 96.6692 96.9738 97.1249 97.3872 97.7309 98.1553 98.3854 98.6509 99.1512 99.6425 99.8407 99.9304 100.1566 100.2525 100.3095 100.8129 100.9488 101.0513 101.3163 101.6311 101.9669 102.2660 103.1187 103.4761 103.6385 103.9326 104.4450 104.9744 105.5090 105.6203 105.7810 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