Orca 4.2.1 RELEASE 1 2 3 4 5 6 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 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 29 Cl Cl F F O O O N N C C C C C C C C C C C C C H H H H H H H H 1 1 2 2 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 341.05350639999983 AuxInfo=1/0/N:22,14,19,10,20,18,12,13,15,11,17,16,21,2,1,3,4,9,8,6,7,5/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.2,21.1/rA:30nClClFFOOO1N2NC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;;;;;s8s10;s3s10;s4s11;s10;s9s13;s5s12;s8;s1s15s17;s14;s2s16s19;s6s7s17;s5;s14;s19;s9;s9;s22;s22;s22;s6;/rC:4.8988,-.6737,.0404;-5.3535,1.1751,.2808;-1.341,-1.339,-1.381;.1978,-2.1783,.8398;-4.0473,-.8285,-1.3596;2.7357,3.023,-1.0563;4.632,2.177,-.2423;1.3208,1.0652,-.1283;2.865,-2.6714,.7888;-.9355,.3271,.219;.516,.0572,.1792;-1.8193,-.3948,-.5635;1.0207,-1.1845,.4886;-1.4445,1.3544,1.0067;2.3892,-1.4582,.4651;-3.1899,-.1586,-.5697;2.6313,.8691,-.1535;3.2074,-.3657,.1243;-2.8004,1.6248,1.0264;-3.6612,.8615,.2535;3.4549,2.0738,-.4811;-4.1081,-2.2502,-1.225;-.7737,1.9408,1.6188;-3.1895,2.4149,1.6528;2.236,-3.4533,.8513;3.8276,-2.8944,.6041;-5.1279,-2.5432,-1.4664;-3.8884,-2.569,-.2051;-3.4292,-2.7494,-1.9165;3.301,3.791,-1.2322; 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 Number of auxiliary basis functions 1170 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 176 Dim 816 ENuc 2075.4727905451 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off 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 LIBINT 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 8.062e-06 Time for diagonalization 0.237 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.147 sec Total time needed 0.388 sec 17 17 9 9 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 341.05350639999983 AuxInfo=1/0/N:22,14,19,10,20,18,12,13,15,11,17,16,21,2,1,3,4,9,8,6,7,5/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.2,21.1/rA:30nClClFFOOO1N2NC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;;;;;s8s10;s3s10;s4s11;s10;s9s13;s5s12;s8;s1s15s17;s14;s2s16s19;s6s7s17;s5;s14;s19;s9;s9;s22;s22;s22;s6;/rC:4.8988,-.6737,.0404;-5.3535,1.1751,.2808;-1.341,-1.339,-1.381;.1978,-2.1783,.8398;-4.0473,-.8285,-1.3596;2.7357,3.023,-1.0563;4.632,2.177,-.2423;1.3208,1.0652,-.1283;2.865,-2.6714,.7888;-.9355,.3271,.219;.516,.0572,.1792;-1.8193,-.3948,-.5635;1.0207,-1.1845,.4886;-1.4445,1.3544,1.0067;2.3892,-1.4582,.4651;-3.1899,-.1586,-.5697;2.6313,.8691,-.1535;3.2074,-.3657,.1243;-2.8004,1.6248,1.0264;-3.6612,.8615,.2535;3.4549,2.0738,-.4811;-4.1081,-2.2502,-1.225;-.7737,1.9408,1.6188;-3.1895,2.4149,1.6528;2.236,-3.4533,.8513;3.8276,-2.8944,.6041;-5.1279,-2.5432,-1.4664;-3.8884,-2.569,-.2051;-3.4292,-2.7494,-1.9165;3.301,3.791,-1.2322; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX GRIDX6 NOFINALGRIDX grid4 nofinalgrid scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 8 cpcm smd true smdsolvent "WATER" 341.05350639999983 AuxInfo=1/0/N:22,14,19,10,20,18,12,13,15,11,17,16,21,2,1,3,4,9,8,6,7,5/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.2,21.1/rA:30nClClFFOOO1N2NC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;;;;;s8s10;s3s10;s4s11;s10;s9s13;s5s12;s8;s1s15s17;s14;s2s16s19;s6s7s17;s5;s14;s19;s9;s9;s22;s22;s22;s6;/rC:4.8988,-.6737,.0404;-5.3535,1.1751,.2808;-1.341,-1.339,-1.381;.1978,-2.1783,.8398;-4.0473,-.8285,-1.3596;2.7357,3.023,-1.0563;4.632,2.177,-.2423;1.3208,1.0652,-.1283;2.865,-2.6714,.7888;-.9355,.3271,.219;.516,.0572,.1792;-1.8193,-.3948,-.5635;1.0207,-1.1845,.4886;-1.4445,1.3544,1.0067;2.3892,-1.4582,.4651;-3.1899,-.1586,-.5697;2.6313,.8691,-.1535;3.2074,-.3657,.1243;-2.8004,1.6248,1.0264;-3.6612,.8615,.2535;3.4549,2.0738,-.4811;-4.1081,-2.2502,-1.225;-.7737,1.9408,1.6188;-3.1895,2.4149,1.6528;2.236,-3.4533,.8513;3.8276,-2.8944,.6041;-5.1279,-2.5432,-1.4664;-3.8884,-2.569,-.2051;-3.4292,-2.7494,-1.9165;3.301,3.791,-1.2322; Epsilon 78.3550 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM Cl F O N C H 2.3800 1.7300 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! ( 0.2s) GEPOL surface points 1193 GEPOL Volume 2265.1322 GEPOL Surface-area 1146.6594 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.4s -1955.60684279 2075.47279055 -4031.07963333 -6817.52981913 2786.45018580 -0.03647687 -3905.97585382 1950.36901103 2.00268556 87.999956180357 87.999956180357 175.999912360713 -135.674754832248 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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52.5598 52.7398 53.3375 53.5342 53.7927 54.3424 54.5161 54.6266 54.7555 55.1108 55.3435 55.4774 55.5692 55.7784 55.9530 56.2660 56.5209 56.7930 56.9811 57.1946 57.6133 57.6721 58.0332 58.3407 58.4972 58.7421 58.8916 59.2411 59.3159 59.5257 59.8477 60.0775 60.1451 60.5276 60.6439 60.9587 61.0360 61.4254 61.5693 62.0037 62.1921 62.4356 62.6530 62.8451 62.8587 63.1797 63.3371 63.4824 63.7096 63.9388 64.0373 64.2877 64.6899 64.9056 65.0494 65.4045 65.5437 65.8938 66.0143 66.3090 66.4450 66.5534 66.7871 66.9554 67.2060 68.0144 68.1689 68.8280 69.5438 69.8001 70.3684 70.7728 71.0672 71.2614 71.5157 71.8350 72.0934 72.8395 72.9941 73.1587 73.3812 73.5225 74.3598 74.4117 74.8941 75.0749 75.6061 75.6423 76.1621 76.1997 76.6219 77.1468 77.4363 77.6447 78.2864 78.4916 78.5206 78.5895 79.0353 79.2350 79.3220 79.5529 79.5895 79.9445 79.9769 80.2042 80.4059 80.6487 81.1339 81.2380 81.3291 81.4308 81.5730 82.0103 82.1476 82.3184 82.4671 82.5507 82.6229 82.7847 83.2144 83.3022 83.4519 83.6185 83.7542 83.9041 84.1269 84.6636 84.9620 85.1391 85.2867 85.4207 85.4807 85.6197 85.8846 86.2042 86.5117 86.5457 86.7296 86.9005 87.1481 87.2440 87.5575 87.6876 87.9188 87.9777 88.1590 88.4612 88.7639 88.9759 89.0815 89.3617 89.5462 89.6473 90.0581 90.2926 90.3085 90.5383 90.7394 90.9832 91.1856 91.4056 91.5512 91.8780 92.1481 92.3525 92.6993 92.8092 92.8648 93.2626 93.3480 93.4135 93.6146 93.8499 94.0002 94.5180 94.5767 94.7551 94.8091 95.0920 95.3561 95.6763 95.8066 96.3298 96.5238 96.6520 96.8460 96.9924 97.1355 97.1952 97.5563 97.7771 97.8872 98.0309 98.2588 98.7247 98.7959 99.0032 99.1676 99.5578 99.8373 99.9291 100.0049 100.3609 100.5715 100.8546 101.0424 101.1180 101.3179 101.5402 101.7761 102.0155 102.2583 102.4121 102.7410 102.8307 103.2199 103.4054 103.6060 103.9336 104.3674 104.5876 105.0745 105.5104 105.7018 106.0406 106.3006 106.7771 107.0950 107.3274 107.5746 107.6630 107.9315 108.4721 108.7246 108.9669 109.4999 109.8254 110.0451 110.2974 110.5526 111.1245 111.2675 111.6135 111.7867 111.9187 112.4714 112.6520 112.8754 113.3016 113.5105 113.7214 114.0279 114.0773 114.7054 114.8376 115.2390 115.3683 115.6534 115.7357 116.1205 116.4526 116.5614 116.7420 116.8802 117.1492 117.4180 117.7792 118.0657 118.1432 118.2846 118.6711 118.9466 119.0347 119.3663 119.7106 119.9497 120.3817 120.5714 121.4624 121.5918 122.1192 122.4562 122.8265 122.9837 123.2591 124.2854 124.4578 125.4399 125.5667 125.8869 126.1956 126.4183 126.8907 127.0402 127.6374 128.0274 128.7159 129.0899 129.5385 129.9056 130.2255 130.3846 131.2690 131.3304 132.0204 132.1753 132.3737 133.3240 133.7464 134.5622 134.9217 135.2878 135.3794 136.1493 136.8067 137.2433 137.7981 138.1421 138.6025 138.7898 139.0529 139.5999 139.8843 140.9631 141.3799 141.8840 142.2673 142.6629 142.8743 143.5011 143.9124 144.4882 144.7520 144.8985 145.7614 145.9638 146.2407 147.0365 147.3208 147.6657 148.3753 148.7368 148.9245 149.5687 149.9757 150.4012 150.9031 151.5983 152.4596 152.5321 153.6148 154.2300 154.4760 154.5784 155.3170 155.9498 156.3370 156.7063 157.0942 157.4363 158.5049 159.2253 160.5753 161.5615 162.2580 162.7823 164.3227 165.8464 166.5935 166.9605 167.5512 167.8455 169.4813 170.8015 171.3226 173.1436 175.0178 176.7908 177.5598 178.8894 179.3356 179.8034 180.3988 180.9316 181.6796 182.7597 183.1986 184.7401 185.2507 185.7880 188.2648 189.0825 189.2259 189.3283 189.9339 190.2027 190.3041 192.4261 192.6234 193.4882 195.2288 195.5691 196.2121 196.2549 199.6350 199.8241 200.2867 201.5195 202.8009 205.2113 205.6195 206.0591 208.2847 210.7393 211.7854 221.6204 221.6530 223.1881 223.4985 223.5979 224.1726 227.4378 227.7759 229.4589 229.5990 229.9945 230.6347 235.1308 236.1578 240.8629 241.3385 247.6975 248.2727 248.3675 248.8582 294.6882 294.8274 297.6227 298.3946 312.6725 312.9688 611.9865 617.6317 624.6166 627.2732 630.2961 631.8941 634.0167 634.4654 637.3060 640.0472 641.6164 643.5983 652.5028 713.9651 714.6168 893.6494 897.6930 1195.9202 1198.5628 1208.6542 1564.8172 1565.7678 -0.0000000 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 Cl Cl F F O O O N N C C C C C C C C C C C C C H H H H H H H H -0.059059 -0.076445 -0.214653 -0.213999 -0.351723 -0.280575 -0.428621 -0.365311 -0.235367 -0.080756 0.236577 0.315216 0.257006 -0.167765 0.063491 0.079122 0.140626 -0.032192 -0.178257 0.048214 0.373532 -0.102065 0.147390 0.145476 0.185827 0.179444 0.119364 0.116401 0.114094 0.265009 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 Cl Cl F F O O O N N C C C C C C C C C C C C C H H H H H H H H 17.0591 17.0764 9.2147 9.2140 8.3517 8.2806 8.4286 7.3653 7.2354 6.0808 5.7634 5.6848 5.7430 6.1678 5.9365 5.9209 5.8594 6.0322 6.1783 5.9518 5.6265 6.1021 0.8526 0.8545 0.8142 0.8206 0.8806 0.8836 0.8859 0.7350 17.0000 17.0000 9.0000 9.0000 8.0000 8.0000 8.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0591 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