Orca 5.0.3 RELEASE 1 2 3 4 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 29 30 Cl N N N N N C C C C C C C C C H H H H H H H H H H H H H H H H 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 213.5827999999999 AuxInfo=1/0/N:15,8,9,10,13,14,12,11,7,1,5,6,4,3,2/E:(2,3,4)/CRV:6.3,7.3,8.3,12.2,13.2,14.2/rA:31nClNN2N2NN2CCCCC3C3CC3CHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s7;s2s3s4;s3s5s6;s5;s1s4s6;s13;s8;s8;s8;s9;s9;s9;s10;s10;s10;s2;s13;s13;s5;s15;s15;s15;/rC:-3.359,.9013,-.5493;1.3953,1.7076,-.0918;.6972,-.4749,.2152;-.8227,1.2742,-.2788;-.1234,-2.5784,.5215;-1.6228,-.9233,.0044;2.8355,1.5059,.0689;3.4702,2.8887,-.0743;3.16,.9492,1.4558;3.381,.5841,-1.0235;.4174,.7947,-.0443;-.3562,-1.291,.236;-1.1328,-3.6129,.5071;-1.7511,.3599,-.2361;-1.4364,-4.1411,-.8866;3.265,3.3243,-1.0546;3.1063,3.5765,.6916;4.5518,2.8189,.034;2.7766,1.6071,2.2369;4.241,.8718,1.5826;2.7298,-.0392,1.5993;4.4642,.4912,-.9321;2.9486,-.4118,-.9536;3.1612,.9852,-2.0139;1.0703,2.6351,-.3099;-.778,-4.4184,1.1517;-2.0403,-3.2185,.962;.8434,-2.8307,.6315;-1.8286,-3.3468,-1.5201;-.5444,-4.5518,-1.3605;-2.1849,-4.9327,-.8387; 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 913 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 700 ENuc 1141.2214265892 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 7.699e-05 Time for diagonalization 0.238 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.225 sec Total time needed 0.467 sec 17 7 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 213.5827999999999 AuxInfo=1/0/N:15,8,9,10,13,14,12,11,7,1,5,6,4,3,2/E:(2,3,4)/CRV:6.3,7.3,8.3,12.2,13.2,14.2/rA:31nClNN2N2NN2CCCCC3C3CC3CHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s7;s2s3s4;s3s5s6;s5;s1s4s6;s13;s8;s8;s8;s9;s9;s9;s10;s10;s10;s2;s13;s13;s5;s15;s15;s15;/rC:-3.359,.9013,-.5493;1.3953,1.7076,-.0918;.6972,-.4749,.2152;-.8227,1.2742,-.2788;-.1234,-2.5784,.5215;-1.6228,-.9233,.0044;2.8355,1.5059,.0689;3.4702,2.8887,-.0743;3.16,.9492,1.4558;3.381,.5841,-1.0235;.4174,.7947,-.0443;-.3562,-1.291,.236;-1.1328,-3.6129,.5071;-1.7511,.3599,-.2361;-1.4364,-4.1411,-.8866;3.265,3.3243,-1.0546;3.1063,3.5765,.6916;4.5518,2.8189,.034;2.7766,1.6071,2.2369;4.241,.8718,1.5826;2.7298,-.0392,1.5993;4.4642,.4912,-.9321;2.9486,-.4118,-.9536;3.1612,.9852,-2.0139;1.0703,2.6351,-.3099;-.778,-4.4184,1.1517;-2.0403,-3.2185,.962;.8434,-2.8307,.6315;-1.8286,-3.3468,-1.5201;-.5444,-4.5518,-1.3605;-2.1849,-4.9327,-.8387; 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 5 213.5827999999999 AuxInfo=1/0/N:15,8,9,10,13,14,12,11,7,1,5,6,4,3,2/E:(2,3,4)/CRV:6.3,7.3,8.3,12.2,13.2,14.2/rA:31nClNN2N2NN2CCCCC3C3CC3CHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s7;s2s3s4;s3s5s6;s5;s1s4s6;s13;s8;s8;s8;s9;s9;s9;s10;s10;s10;s2;s13;s13;s5;s15;s15;s15;/rC:-3.359,.9013,-.5493;1.3953,1.7076,-.0918;.6972,-.4749,.2152;-.8227,1.2742,-.2788;-.1234,-2.5784,.5215;-1.6228,-.9233,.0044;2.8355,1.5059,.0689;3.4702,2.8887,-.0743;3.16,.9492,1.4558;3.381,.5841,-1.0235;.4174,.7947,-.0443;-.3562,-1.291,.236;-1.1328,-3.6129,.5071;-1.7511,.3599,-.2361;-1.4364,-4.1411,-.8866;3.265,3.3243,-1.0546;3.1063,3.5765,.6916;4.5518,2.8189,.034;2.7766,1.6071,2.2369;4.241,.8718,1.5826;2.7298,-.0392,1.5993;4.4642,.4912,-.9321;2.9486,-.4118,-.9536;3.1612,.9852,-2.0139;1.0703,2.6351,-.3099;-.778,-4.4184,1.1517;-2.0403,-3.2185,.962;.8434,-2.8307,.6315;-1.8286,-3.3468,-1.5201;-.5444,-4.5518,-1.3605;-2.1849,-4.9327,-.8387; -1086.67972270 1141.22142659 -2227.90114929 -3751.15618228 1523.25503299 -2169.97166506 1083.29194236 2.00312730 60.999972333099 60.999972333099 121.999944666197 -82.530384322707 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 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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 -2764.9407 -393.1878 -393.0845 -392.1331 -392.1182 -392.0782 -283.0568 -282.7465 -282.7437 -281.2373 -280.6858 -279.6630 -279.3785 -279.3131 -279.2841 -260.2306 -199.0632 -198.8391 -198.8111 -31.6777 -29.8310 -29.1255 -27.5889 -27.0680 -25.7817 -24.9938 -23.8950 -22.2561 -21.9934 -21.3099 -20.9050 -20.0031 -19.0649 -18.3543 -17.3440 -16.7308 -16.0640 -15.9132 -15.4193 -15.1671 -14.8037 -14.6108 -14.5232 -14.2545 -13.7346 -13.3297 -13.3135 -12.9858 -12.8212 -12.7130 -12.6598 -12.5038 -12.1639 -11.8387 -11.7723 -11.1339 -10.4757 -9.9369 -9.8218 -9.1675 -8.9361 1.5311 2.0903 2.7574 3.0935 3.7141 3.9251 4.1858 4.2141 4.3604 4.4964 4.6053 4.7207 4.8366 5.2748 5.3438 5.6304 5.7284 5.9791 6.0805 6.2199 6.3324 6.3845 6.4889 6.6412 6.8561 6.9233 6.9977 7.1777 7.5013 7.6686 8.1745 8.4018 8.6514 8.7312 8.9257 9.1718 9.4015 9.4677 9.5330 9.6201 9.8056 10.2759 10.4950 10.6983 10.8987 11.0042 11.3786 11.4622 11.6186 11.7169 11.8635 11.9492 12.1307 12.3652 12.4917 12.5910 12.8186 12.8590 12.9757 13.1927 13.3276 13.4608 13.5373 13.6323 13.7850 13.8376 14.0206 14.0934 14.3384 14.4304 14.5583 14.6287 14.7193 14.7739 14.9666 15.0403 15.1281 15.3474 15.5181 15.6746 15.8209 16.1693 16.2195 16.5233 16.6326 16.8341 17.0289 17.2252 17.7061 17.7689 18.1070 18.1970 18.3120 18.4682 18.9027 18.9979 19.3490 19.4019 19.7479 19.7777 20.2349 20.3597 20.4904 20.7510 21.0307 21.1726 21.5413 21.7088 21.7591 22.0755 22.3421 23.0262 23.1144 23.2756 23.4442 23.5848 23.7534 24.2385 24.4456 24.6065 24.7493 24.9181 25.3256 25.3753 25.7300 26.3736 26.7572 27.0105 27.4304 27.5765 27.6804 27.7459 28.0294 28.1604 28.2451 28.4988 28.7028 28.9607 29.3881 29.4496 29.7662 30.1171 30.1796 30.3052 30.3968 30.7969 31.1166 31.3043 31.5682 31.7430 32.3177 32.3472 32.6291 32.9211 33.1279 33.1983 33.2901 33.6344 34.0403 34.2361 34.4803 34.7990 34.9132 35.0193 35.1902 35.5331 35.8749 36.3988 37.1351 37.3077 37.3519 37.4667 37.8080 38.0126 38.4189 38.5926 38.8632 39.0931 39.1398 39.5400 39.7569 39.7910 40.0618 40.0777 40.5773 40.6568 40.9381 41.2399 41.2923 41.4890 41.9172 41.9654 42.0537 42.2695 42.4923 42.6000 42.8085 42.9727 43.0915 43.4678 43.5778 43.7453 43.8417 44.1062 44.2008 44.4658 44.6136 44.8402 45.0831 45.4419 45.7810 45.8728 46.1120 46.4326 46.5443 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