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:-2.6655,-1.845,1.0136;-2.4651,-.1696,.1157;-1.1474,.7121,.4659;-2.3449,-.1995,-1.4734;-3.5987,.8678,.5011;4.5485,-1.1161,-1.1361;5.069,.1065,.5294;4.254,-.3697,-.228;2.4473,1.1323,.5908;.1592,.3838,.2671;2.8542,-.0546,-.0341;1.0776,1.3212,.718;.5835,-.7895,-.343;1.9391,-.9904,-.498;3.3549,2.2149,1.0931;-3.0713,-1.1444,-2.2703;-3.647,2.2076,-.0205;.7119,2.2311,1.1767;-.0995,-1.5484,-.6966;2.2758,-1.9007,-.9723;3.8766,1.9135,2.0004;4.1064,2.5014,.3588;2.7677,3.1,1.3289;-4.135,-.9099,-2.2758;-2.9235,-2.1604,-1.9059;-2.6782,-1.0632,-3.2798;-2.9121,2.8376,.4776;-4.6442,2.5826,.1917;-3.4823,2.2284,-1.0969; 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 1529.7258784907 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 5.677e-06 Time for diagonalization 0.295 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.151 sec Total time needed 0.450 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:-2.6655,-1.845,1.0136;-2.4651,-.1696,.1157;-1.1474,.7121,.4659;-2.3449,-.1995,-1.4734;-3.5987,.8678,.5011;4.5485,-1.1161,-1.1361;5.069,.1065,.5294;4.254,-.3697,-.228;2.4473,1.1323,.5908;.1592,.3838,.2671;2.8542,-.0546,-.0341;1.0776,1.3212,.718;.5835,-.7895,-.343;1.9391,-.9904,-.498;3.3549,2.2149,1.0931;-3.0713,-1.1444,-2.2703;-3.647,2.2076,-.0205;.7119,2.2311,1.1767;-.0995,-1.5484,-.6966;2.2758,-1.9007,-.9723;3.8766,1.9135,2.0004;4.1064,2.5014,.3588;2.7677,3.1,1.3289;-4.135,-.9099,-2.2758;-2.9235,-2.1604,-1.9059;-2.6782,-1.0632,-3.2798;-2.9121,2.8376,.4776;-4.6442,2.5826,.1917;-3.4823,2.2284,-1.0969; 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 cpcm smd true smdsolvent "WATER" 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:-2.6655,-1.845,1.0136;-2.4651,-.1696,.1157;-1.1474,.7121,.4659;-2.3449,-.1995,-1.4734;-3.5987,.8678,.5011;4.5485,-1.1161,-1.1361;5.069,.1065,.5294;4.254,-.3697,-.228;2.4473,1.1323,.5908;.1592,.3838,.2671;2.8542,-.0546,-.0341;1.0776,1.3212,.718;.5835,-.7895,-.343;1.9391,-.9904,-.498;3.3549,2.2149,1.0931;-3.0713,-1.1444,-2.2703;-3.647,2.2076,-.0205;.7119,2.2311,1.1767;-.0995,-1.5484,-.6966;2.2758,-1.9007,-.9723;3.8766,1.9135,2.0004;4.1064,2.5014,.3588;2.7677,3.1,1.3289;-4.135,-.9099,-2.2758;-2.9235,-2.1604,-1.9059;-2.6782,-1.0632,-3.2798;-2.9121,2.8376,.4776;-4.6442,2.5826,.1917;-3.4823,2.2284,-1.0969; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S P O N C H 2.4900 2.1200 1.5200 1.8900 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1750 GEPOL Volume 1780.5359 GEPOL Surface-area 1022.6232 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1520.71056060 1529.72587849 -3050.43643909 -5129.67278587 2079.23634678 -0.03001896 -3036.82312129 1516.11256070 2.00303276 72.000008571935 72.000008571935 144.000017143871 -108.020022988023 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 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104.3101 105.2895 105.5015 105.9272 106.0035 106.1707 106.3243 106.5958 106.7166 106.9311 107.1834 107.7691 107.9089 107.9950 108.7389 109.0434 109.6963 110.1281 110.2768 110.6361 111.3386 111.3993 111.6951 112.0780 112.1369 112.5978 112.7276 112.8832 112.9893 113.1602 113.8324 114.0810 114.1432 114.2644 114.3385 115.2728 115.4372 116.0080 116.1395 116.5575 116.7039 116.9459 117.0703 117.1247 117.4432 117.6085 118.0900 118.3285 118.4304 118.8032 119.4411 119.5725 119.7517 120.1128 120.7444 121.9887 122.1920 123.0921 123.6580 124.3014 124.6626 125.0024 125.3296 125.7727 125.9057 126.2560 126.8087 127.0515 127.1461 127.4800 127.9144 128.2625 129.0269 130.3145 131.0340 131.1687 131.3612 131.7421 132.2688 132.3145 132.6139 132.8921 133.2895 133.7765 134.3968 134.5549 135.5115 136.4243 136.5940 136.9569 137.0125 137.4423 137.4716 138.3998 138.5998 138.8884 139.4170 139.6037 139.8700 140.3908 140.9562 141.0774 141.4118 141.4425 142.1351 142.3626 142.5969 142.7297 143.0493 143.3179 143.5531 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