Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 Cl Cl Cl P O O O O C C C C C C C C C C H H H H H H H H H H 1 1 1 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 321.4373609999999 AuxInfo=1/0/N:17,18,14,12,13,16,15,9,11,10,3,2,1,8,6,7,5,4/E:(1,2)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,18.4/rA:28nClClClP4OOOO1C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s4;s4;s4;s4;;s5s9;s1s9;s9;s11;s12;s2s13s14;s3s10;s6;s7;s12;s13;s14;s16;s17;s17;s17;s18;s18;s18;/rC:.5059,1.6531,1.8217;4.1631,-2.0018,.4616;.7196,3.2843,-1.4025;-2.4817,-.8043,-.1308;-1.9766,.4882,-.9483;-1.6996,-1.9616,-.8772;-1.7888,-.7619,1.2966;-3.954,-.8556,-.1399;.4512,.3414,-.5466;-.7536,1.1138,-.9126;1.1032,.5171,.6708;.9788,-.5812,-1.4453;2.2449,-.1983,.993;2.1168,-1.3093,-1.149;2.7378,-1.108,.0729;-.7393,2.3846,-1.2945;-1.8466,-3.3295,-.472;-2.4564,-.1776,2.424;.4973,-.7231,-2.4036;2.7375,-.0475,1.9438;2.5136,-2.0162,-1.8643;-1.6348,2.9241,-1.5744;-1.354,-3.5065,.4839;-1.3675,-3.9343,-1.2374;-2.8966,-3.6136,-.4012;-2.6067,.8929,2.2859;-1.8128,-.3404,3.2843;-3.4175,-.6592,2.6026; 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 1000 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 168 Dim 742 ENuc 2005.9562340718 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 6.798e-06 Time for diagonalization 0.216 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.144 sec Total time needed 0.364 sec 17 17 17 15 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 321.4373609999999 AuxInfo=1/0/N:17,18,14,12,13,16,15,9,11,10,3,2,1,8,6,7,5,4/E:(1,2)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,18.4/rA:28nClClClP4OOOO1C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s4;s4;s4;s4;;s5s9;s1s9;s9;s11;s12;s2s13s14;s3s10;s6;s7;s12;s13;s14;s16;s17;s17;s17;s18;s18;s18;/rC:.5058,1.6531,1.8217;4.1631,-2.0018,.4616;.7196,3.2843,-1.4025;-2.4817,-.8043,-.1308;-1.9766,.4882,-.9483;-1.6996,-1.9616,-.8772;-1.7888,-.7619,1.2966;-3.954,-.8556,-.1399;.4512,.3414,-.5466;-.7536,1.1138,-.9126;1.1032,.5171,.6708;.9788,-.5812,-1.4453;2.2449,-.1983,.993;2.1168,-1.3093,-1.149;2.7378,-1.108,.0729;-.7393,2.3846,-1.2945;-1.8466,-3.3295,-.472;-2.4564,-.1776,2.424;.4973,-.7231,-2.4036;2.7375,-.0475,1.9438;2.5136,-2.0162,-1.8643;-1.6348,2.9241,-1.5744;-1.354,-3.5065,.4839;-1.3675,-3.9343,-1.2374;-2.8966,-3.6136,-.4012;-2.6067,.8929,2.2859;-1.8128,-.3404,3.2843;-3.4175,-.6592,2.6026; 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 "1-OCTANOL" 321.4373609999999 AuxInfo=1/0/N:17,18,14,12,13,16,15,9,11,10,3,2,1,8,6,7,5,4/E:(1,2)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,18.4/rA:28nClClClP4OOOO1C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s4;s4;s4;s4;;s5s9;s1s9;s9;s11;s12;s2s13s14;s3s10;s6;s7;s12;s13;s14;s16;s17;s17;s17;s18;s18;s18;/rC:.5059,1.6531,1.8217;4.1631,-2.0018,.4616;.7196,3.2843,-1.4025;-2.4817,-.8043,-.1308;-1.9766,.4882,-.9483;-1.6996,-1.9616,-.8772;-1.7888,-.7619,1.2966;-3.954,-.8556,-.1399;.4512,.3414,-.5466;-.7536,1.1138,-.9126;1.1032,.5171,.6708;.9788,-.5812,-1.4453;2.2449,-.1983,.993;2.1168,-1.3093,-1.149;2.7378,-1.108,.0729;-.7393,2.3846,-1.2945;-1.8466,-3.3295,-.472;-2.4564,-.1776,2.424;.4973,-.7231,-2.4036;2.7375,-.0475,1.9438;2.5136,-2.0162,-1.8643;-1.6348,2.9241,-1.5744;-1.354,-3.5065,.4839;-1.3675,-3.9343,-1.2374;-2.8966,-3.6136,-.4012;-2.6067,.8929,2.2859;-1.8128,-.3404,3.2843;-3.4175,-.6592,2.6026; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl P O C H 2.3800 2.1200 1.6280 1.8500 1.2000 Solvent: 1-OCTANOL Soln 1.4295 Soln25 1.4279 Sola 0.3700 Solb 0.4800 Solg 39.0100 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1636 GEPOL Volume 2204.4109 GEPOL Surface-area 1161.1920 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -2410.15026465 2005.95623407 -4416.10649872 -7311.62004024 2895.51354152 -0.02482036 -4814.63108114 2404.48081649 2.00235787 84.000072695243 84.000072695243 168.000145390485 -144.459501715887 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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22.5802 22.8130 23.1285 23.3778 23.4788 23.6346 23.8865 23.9560 24.2563 24.5911 24.6982 24.9245 25.2989 25.4624 25.7766 25.9471 26.2627 26.5278 26.8291 26.8598 27.0539 27.2540 27.3810 27.5805 28.1306 28.3315 28.3754 28.5886 28.6592 28.8269 29.0171 29.3768 29.6336 29.7898 29.9674 30.0787 30.2373 30.5087 30.7028 30.9713 31.1156 31.3431 31.5622 31.8985 32.0791 32.2090 32.6081 32.7179 32.9832 33.0652 33.3943 33.7522 33.8588 34.0508 34.4502 34.4756 34.7882 35.0530 35.5310 35.7068 36.0969 36.2267 36.5806 36.7613 37.1870 37.5455 37.6774 37.7625 37.9904 38.4702 38.6072 38.7468 38.9503 39.0626 39.4726 39.5829 39.9490 40.1394 40.2816 40.5342 40.7246 40.8167 41.2718 41.4878 41.6420 41.9317 42.1322 42.4869 42.6750 43.0437 43.2564 43.4664 43.5938 43.9900 44.1592 44.4014 44.5026 44.6821 44.9493 45.0416 45.3951 45.8382 46.1557 46.2785 46.7780 46.9316 47.3256 47.7341 47.7928 48.1302 48.4386 48.4975 48.6718 49.1046 49.3676 49.5968 49.7717 50.0101 50.4640 50.6641 50.8309 51.1440 51.3566 51.5992 51.6404 51.8580 52.0267 52.1995 52.3578 52.7675 52.9667 53.0761 53.1765 53.4335 53.8183 53.8845 54.1796 54.2647 54.7114 54.9256 55.1204 55.3177 55.7107 55.9215 56.3488 56.8451 57.0162 57.1839 57.5216 57.6861 57.7995 58.0743 58.4039 58.6702 58.7415 58.7827 59.3048 59.3671 59.7846 59.8612 59.9289 60.1062 60.4362 60.8274 60.9481 61.1924 61.6552 61.6770 62.2513 62.3247 62.5403 62.6910 62.7499 62.9146 63.1609 63.4274 63.8876 64.0843 64.2246 64.3792 64.5020 64.5661 64.7272 65.2238 65.3738 65.4976 65.5644 65.8938 66.0357 66.0617 66.2482 66.8520 67.0599 67.4813 67.5466 67.7533 67.9932 68.2847 69.0955 69.5885 69.7458 70.0460 70.4050 70.9848 71.3966 72.0860 72.4915 72.7866 73.1363 73.4464 73.7570 73.9058 74.9234 75.2945 75.5087 75.7473 76.2178 76.7063 77.0002 77.7637 78.1018 78.4810 78.6774 78.8930 79.0232 79.1112 79.3641 79.5478 79.8466 80.2576 80.5229 80.8337 81.0382 81.2172 81.3180 81.4032 81.6560 82.0662 82.1146 82.2874 82.3330 82.7554 82.9074 83.0034 83.2355 83.2793 83.3725 83.6583 83.8274 84.1980 84.3789 84.4418 84.6727 84.9626 84.9982 85.4303 85.6916 85.9109 86.1889 86.3859 86.7926 86.9064 87.3995 87.7465 87.7914 87.9490 88.1387 88.2676 88.7993 89.0506 89.4533 89.5592 89.6745 89.8472 90.1157 90.3030 91.0954 91.5233 91.8813 91.9317 92.2798 92.6817 92.8761 92.9648 93.1233 93.1496 93.4616 93.6713 93.9476 94.0541 94.4162 94.4698 95.0412 95.1439 95.5775 96.1925 96.3689 96.7095 96.9144 97.1507 97.2104 97.3879 97.6311 97.7747 98.2137 98.4645 98.5126 99.2723 99.5189 99.6259 100.1208 100.2303 100.5474 100.6194 101.0411 101.2946 101.4741 101.7090 101.7902 102.2797 102.6063 103.2710 103.5624 103.7636 103.8495 104.1489 104.8230 105.2403 105.9125 106.1476 106.3238 106.5351 106.6042 106.9889 107.1581 107.4217 107.6450 107.7987 108.3255 108.4833 108.9028 108.9740 109.2306 110.1184 110.4115 110.7894 111.8523 112.1111 112.3621 112.4450 112.6593 112.8065 113.0828 113.2855 113.8331 114.2371 114.4431 114.9453 115.0144 115.6589 116.1283 116.4009 116.6821 117.1715 117.2222 117.4012 117.6071 117.7223 117.9850 118.0493 118.7078 118.8153 119.2306 119.6960 120.3217 120.4334 121.0163 121.5293 122.3381 122.4051 123.4544 124.2636 124.8047 125.0864 125.7127 126.2277 126.5174 126.7569 126.8667 126.8995 127.1322 128.0860 129.4796 130.8135 131.0985 131.6004 132.4508 132.9102 132.9716 133.1399 133.9882 134.3494 134.8298 135.5150 135.8612 136.6346 136.7893 137.0303 137.2529 137.3661 138.3153 139.2033 139.5880 139.9062 140.2155 140.6540 141.2746 141.7296 141.9541 142.2911 142.8949 143.1913 143.5905 143.9184 144.2076 144.5802 144.8594 145.2544 145.9240 146.1867 146.2357 146.5676 146.8412 146.9217 147.2986 147.6128 147.8223 148.1768 148.5040 148.8476 149.2037 150.3603 150.6703 152.0055 152.2813 152.9427 153.3458 153.4621 153.6768 154.2394 155.0403 155.1800 155.5646 155.8142 156.1161 157.3860 158.7957 159.5766 159.9925 161.4113 163.0849 163.7705 164.9110 165.3140 167.1821 167.8686 168.8189 169.2439 171.8227 173.7857 174.3896 175.6043 176.4460 178.0409 179.7327 180.6764 182.1995 182.8370 183.7181 185.6888 186.1956 186.9450 189.3471 190.8389 191.1725 191.3040 192.2558 192.6420 196.6580 198.8541 200.5287 201.1360 202.1373 204.1772 221.4575 222.3357 222.6873 222.8571 223.2976 223.4877 223.8054 224.1539 224.4556 226.2739 227.1717 227.9348 228.9707 229.3233 230.6879 231.2716 232.5225 238.7993 294.7750 295.0958 296.6080 297.2871 297.5957 299.3682 312.0009 312.4132 313.7198 470.3296 610.7149 617.5129 622.7960 630.9588 633.0230 634.6620 635.0022 642.3174 642.8976 651.8358 706.7303 712.7858 717.4420 1194.4825 1201.4915 1202.2653 1206.0112 -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 Cl Cl Cl P O O O O C C C C C C C C C C H H H H H H H H H H -0.063432 -0.075960 -0.077521 0.893762 -0.298548 -0.324818 -0.327494 -0.613674 -0.026910 0.141028 0.058904 -0.131455 -0.128304 -0.147110 0.097872 -0.077973 -0.113970 -0.129734 0.150080 0.127549 0.147930 0.154987 0.123087 0.126283 0.125327 0.128740 0.130467 0.130889 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 Cl Cl Cl P O O O O C C C C C C C C C C H H H H H H H H H H 17.0634 17.0760 17.0775 14.1062 8.2985 8.3248 8.3275 8.6137 6.0269 5.8590 5.9411 6.1315 6.1283 6.1471 5.9021 6.0780 6.1140 6.1297 0.8499 0.8725 0.8521 0.8450 0.8769 0.8737 0.8747 0.8713 0.8695 0.8691 17.0000 17.0000 17.0000 15.0000 8.0000 8.0000 8.0000 8.0000 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 1.0000 1.0000 -0.0634 -0.0760 -0.0775 0.8938 -0.2985 -0.3248 -0.3275 -0.6137 -0.0269 0.1410 0.0589 -0.1315 -0.1283 -0.1471 0.0979 -0.0780 -0.1140 -0.1297 0.1501 0.1275 0.1479 0.1550 0.1231 0.1263 0.1253 0.1287 0.1305 0.1309 1.2570 1.2273 1.2428 5.6061 2.1310 2.0963 2.0472 2.0108 3.5621 3.8425 3.9080 3.9115 4.0511 3.9828 3.8800 4.0395 3.8297 3.8215 1.0065 1.0194 1.0024 1.0002 0.9913 0.9894 0.9951 0.9857 0.9880 1.0027 1.2570 1.2273 1.2428 5.6061 2.1310 2.0963 2.0472 2.0108 3.5621 3.8425 3.9080 3.9115 4.0511 3.9828 3.8800 4.0395 3.8297 3.8215 1.0065 1.0194 1.0024 1.0002 0.9913 0.9894 0.9951 0.9857 0.9880 1.0027 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 1.0832 1.0199 1.1429 1.1162 1.2116 1.1578 1.9828 0.9878 0.8637 0.8480 0.9378 1.2913 1.3419 1.8788 1.4202 1.4540 0.9886 1.3936 0.9645 1.3665 0.9806 0.9665 0.9792 0.9771 0.9733 0.9759 0.9747 0.9790 0 10 1 14 2 15 3 4 3 5 3 6 3 7 4 9 5 16 6 17 8 9 8 10 8 11 9 15 10 12 11 13 11 18 12 14 12 19 13 14 13 20 15 21 16 22 16 23 16 24 17 25 17 26 17 27 -0.017092169 -2410.167356815378 -13.92043 14.71394 0.79350 -13.47872 12.42172 -1.05700 1.85543 -1.31154 0.54389 1.42923 3.63283