Orca 5.0.3 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 S P O O O N C C C C H H H H H H H H H H 1 2 3 3 3 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 173.08646099999993 AuxInfo=1/0/N:8,10,9,7,6,5,4,3,2,1/CRV:4.3,6.1,7.1,9.4/rA:20nSP4OO1O1NC3CCCHHHHHHHHHH/rB:s1;s2;s2;;s2;s5s6;s7;s1;s3;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:.4076,1.6016,-.4289;.3913,-.1448,.7189;1.2331,-1.2474,-.0565;.8114,.0276,2.1202;-1.4659,-.5453,-1.5448;-1.2318,-.6716,.6798;-1.9658,-.775,-.4662;-3.4107,-1.1723,-.3035;1.6009,2.5439,.5737;1.527,-1.3471,-1.4426;-1.6682,-.7999,1.5801;-3.5982,-2.0831,-.8707;-4.0439,-.3941,-.7279;-3.7111,-1.34,.729;1.288,2.5987,1.611;1.6181,3.5435,.1461;2.5989,2.12,.5148;.8102,-1.9993,-1.937;2.5239,-1.7757,-1.5243;1.5132,-.3737,-1.9322; 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 604 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 96 Dim 472 ENuc 815.9146501263 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 2.472e-04 Time for diagonalization 0.128 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.096 sec Total time needed 0.229 sec 16 15 8 8 8 7 6 6 6 6 1 1 1 1 1 1 1 1 1 1 173.08646099999993 AuxInfo=1/0/N:8,10,9,7,6,5,4,3,2,1/CRV:4.3,6.1,7.1,9.4/rA:20nSP4OO1O1NC3CCCHHHHHHHHHH/rB:s1;s2;s2;;s2;s5s6;s7;s1;s3;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:.4076,1.6016,-.4289;.3913,-.1448,.7189;1.2331,-1.2474,-.0565;.8114,.0276,2.1202;-1.4659,-.5453,-1.5448;-1.2318,-.6716,.6798;-1.9657,-.775,-.4662;-3.4107,-1.1723,-.3035;1.6009,2.5439,.5737;1.527,-1.3471,-1.4426;-1.6682,-.7999,1.5801;-3.5982,-2.0831,-.8707;-4.0439,-.3941,-.7279;-3.7111,-1.34,.729;1.288,2.5987,1.611;1.6181,3.5435,.1461;2.5989,2.12,.5148;.8102,-1.9993,-1.937;2.5239,-1.7757,-1.5243;1.5132,-.3737,-1.9322; 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 4 173.08646099999993 AuxInfo=1/0/N:8,10,9,7,6,5,4,3,2,1/CRV:4.3,6.1,7.1,9.4/rA:20nSP4OO1O1NC3CCCHHHHHHHHHH/rB:s1;s2;s2;;s2;s5s6;s7;s1;s3;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:.4076,1.6016,-.4289;.3913,-.1448,.7189;1.2331,-1.2474,-.0565;.8114,.0276,2.1202;-1.4659,-.5453,-1.5448;-1.2318,-.6716,.6798;-1.9658,-.775,-.4662;-3.4107,-1.1723,-.3035;1.6009,2.5439,.5737;1.527,-1.3471,-1.4426;-1.6682,-.7999,1.5801;-3.5982,-2.0831,-.8707;-4.0439,-.3941,-.7279;-3.7111,-1.34,.729;1.288,2.5987,1.611;1.6181,3.5435,.1461;2.5989,2.12,.5148;.8102,-1.9993,-1.937;2.5239,-1.7757,-1.5243;1.5132,-.3737,-1.9322; -1178.60150318 815.91465013 -1994.51615331 -3244.33153438 1249.81538108 -2353.93005467 1175.32855149 2.00278471 47.999982911491 47.999982911491 95.999965822982 -76.615749321248 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2420.6532 -2102.6898 -524.3444 -522.9327 -522.2283 -393.5435 -283.1554 -281.1241 -280.4588 -280.1984 -219.1897 -183.9758 -163.5013 -163.4111 -163.2721 -133.7246 -133.7120 -133.6467 -32.4327 -32.0247 -29.7388 -28.2853 -24.7197 -23.8707 -22.7343 -21.1484 -19.7817 -18.6430 -17.2719 -16.4870 -16.0984 -15.6363 -15.3973 -15.1696 -14.4841 -14.4300 -14.1689 -13.6635 -13.4954 -12.9967 -12.4517 -11.9188 -11.5706 -11.1717 -10.5158 -10.4348 -10.1520 -9.3892 1.9204 2.2996 2.6199 3.4269 3.7643 4.0193 4.1125 4.4488 4.6046 4.7261 5.1709 5.2790 5.4136 5.5809 5.9762 6.0101 6.2835 6.6905 7.1800 7.3537 7.4000 7.6333 7.8375 8.2354 8.5085 8.6493 9.3373 9.5022 9.6245 9.8652 10.2134 10.3965 10.6471 11.4583 11.7605 11.9874 12.2381 12.3450 12.5076 12.9745 13.0490 13.1245 13.3437 13.6183 13.7096 14.0048 14.3697 14.5401 14.8070 14.8374 15.0384 15.2763 15.3888 15.4975 15.7577 16.0408 16.1815 16.2880 16.9250 17.2709 17.4333 17.6605 17.9887 18.7615 18.8705 19.5075 19.7708 19.9762 20.1311 20.4869 21.0826 21.1663 22.0240 22.4658 22.8690 23.0140 23.4488 23.9636 24.0981 24.4087 24.5720 24.8878 25.1595 25.8972 26.0457 26.1844 26.2821 27.0366 27.2195 27.5054 27.9034 28.1954 28.3745 28.5184 28.5923 28.7628 29.1121 29.4747 29.6676 29.8526 30.5417 30.8353 31.0602 31.7880 32.0346 32.5778 32.8396 33.4550 33.4917 34.1682 34.2624 34.8310 35.6802 35.7375 36.1214 36.6069 36.7983 37.4538 37.6259 38.2137 38.7543 39.0442 39.1869 39.6374 39.8160 40.1391 40.3343 40.8253 41.0943 41.1588 41.3411 41.6062 41.6972 41.9271 42.1187 42.7996 42.8974 43.6380 43.7088 44.0540 44.4157 44.4901 44.8447 44.9798 45.2856 45.3785 46.0350 46.3520 46.6208 46.9823 47.2119 47.8738 48.2151 48.3727 48.7786 49.0013 49.6214 50.3736 50.7426 50.9243 52.2786 52.9436 53.3743 53.8325 54.0195 54.4154 54.9572 55.5546 56.0014 56.3355 57.3651 57.5938 58.1624 58.7330 59.1455 59.4037 59.8014 60.3065 61.6118 62.2633 63.4959 63.7741 64.0900 64.5190 64.9228 65.2030 65.6417 66.0975 66.5639 67.0260 68.3755 68.6199 68.7222 69.0364 70.4806 70.9275 71.2529 71.6947 72.0519 72.5643 72.8434 73.3083 74.2039 75.2629 75.2961 75.7934 76.3174 77.3353 77.8207 77.9819 78.6801 78.8773 78.8916 79.2858 79.9983 80.2107 80.9174 81.2221 81.4509 81.9426 82.2435 82.4290 82.6254 82.9360 83.3752 83.5873 83.8581 84.2208 84.2785 84.7479 85.2271 85.6104 86.2520 86.4081 86.6309 86.9561 87.2378 87.8666 88.0174 88.4137 88.8489 89.4825 89.8812 90.0753 90.8135 92.4740 92.4820 93.3597 93.5915 93.6967 94.0860 94.5402 95.1908 95.6707 96.3856 96.6489 97.1000 97.3236 97.5374 97.6529 98.1948 98.4302 98.8556 99.4324 99.5503 100.0620 100.3891 101.0659 101.1828 101.5314 101.7863 103.0888 103.3137 103.8772 105.6067 106.1724 106.3121 106.5363 106.7983 106.9571 107.1949 107.4529 107.6668 107.9010 108.4216 108.8960 109.9839 110.5922 111.0719 111.6502 112.1302 112.4404 113.1299 113.8281 113.9873 114.4180 114.5315 114.9512 115.2013 115.8456 116.1638 116.5908 117.5661 117.6395 118.0815 118.4587 118.8401 119.8384 120.3542 120.8757 122.6899 124.8004 125.5747 125.8733 126.5060 126.9149 127.2070 127.3468 127.5206 127.6779 128.2134 129.9449 132.0516 132.2462 132.9111 134.1627 135.8640 137.1014 137.4346 138.0962 138.9312 139.4539 140.4056 140.5276 140.8430 141.0064 141.5465 142.2985 142.3760 142.5486 142.6151 143.2790 143.9281 144.0235 144.2817 144.3921 144.5292 145.3305 145.8241 145.9829 146.1920 146.7175 147.1758 147.4868 147.6468 147.8972 148.0669 148.3796 148.6775 149.3344 150.7209 151.7548 152.4737 153.0907 153.6118 153.8393 154.2375 154.8827 154.9108 155.3901 156.1209 156.3305 159.1535 159.3118 161.3915 162.5975 163.8963 164.0461 166.6839 167.9024 170.7688 172.1697 172.7639 176.1497 176.4526 177.0285 177.2138 177.8722 180.5182 180.9318 181.8121 184.0512 185.6770 187.2299 187.6008 188.1660 188.4752 188.7725 189.3102 190.5844 191.3168 191.7630 192.7303 194.9598 196.4081 197.2401 197.9922 200.3675 214.1343 225.6264 237.3429 247.0733 255.8012 260.2743 457.0851 526.2217 637.7179 639.0328 643.3011 644.5291 890.7129 1194.3684 1198.2147 1201.1052 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S P O O O N C C C C H H H H H H H H H H -0.158202 0.745438 -0.302269 -0.520722 -0.413472 -0.237310 0.329263 -0.221793 -0.244630 -0.114937 0.149675 0.104451 0.106961 0.066057 0.131002 0.118943 0.119913 0.112400 0.118307 0.110926 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S P O O O N C C C C H H H H H H H H H H 16.1582 14.2546 8.3023 8.5207 8.4135 7.2373 5.6707 6.2218 6.2446 6.1149 0.8503 0.8955 0.8930 0.9339 0.8690 0.8811 0.8801 0.8876 0.8817 0.8891 16.0000 15.0000 8.0000 8.0000 8.0000 7.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.1582 0.7454 -0.3023 -0.5207 -0.4135 -0.2373 0.3293 -0.2218 -0.2446 -0.1149 0.1497 0.1045 0.1070 0.0661 0.1310 0.1189 0.1199 0.1124 0.1183 0.1109 2.2626 5.4714 2.1105 2.1189 2.0734 3.1574 4.0842 3.9372 3.9315 3.8635 1.0318 1.0092 1.0089 1.0150 1.0121 0.9993 1.0019 0.9885 0.9871 1.0065 2.2626 5.4714 2.1105 2.1189 2.0734 3.1574 4.0842 3.9372 3.9315 3.8635 1.0318 1.0092 1.0089 1.0150 1.0121 0.9993 1.0019 0.9885 0.9871 1.0065 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 1.0945 0.9950 1.2091 2.0361 0.9690 0.8830 1.9085 1.1668 0.9574 0.9462 0.9736 0.9732 1.0070 0.9729 0.9689 0.9796 0.9800 0.9808 0.9667 0 1 0 8 1 2 1 3 1 5 2 9 4 6 5 6 5 10 6 7 7 11 7 12 7 13 8 14 8 15 8 16 9 17 9 18 9 19 -0.007135504 -1178.608638684098 -2.28262 1.58191 -0.70071 -0.40487 0.32118 -0.08370 -3.07698 2.77220 -0.30478 0.76870 1.95387