Orca 5.0.2 RELEASE 1 2 3 4 5 17s13p8d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 6s5p4d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 Br Br O N C C C C C C C H H H 1 1 2 3 4 4 4 4 4 4 4 5 5 5 273.8889999999999 AuxInfo=1/0/N:9,10,11,6,7,8,5,1,2,4,3/E:(1,2)(5,6)(8,9)/CRV:1.3,2.3,3.2,4.3,5.3,6.3,7.3,10.1/rA:14nBrBrON1C3C3C3C3C3C3C2HHH/rB:;;;s3;;s1s5;s2s5;s6s7;s6s8;s4s6;s9;s10;s3;/rC:2.8181,.8374,-.0009;-2.8505,.8037,-.0013;.0835,1.9446,.0007;.0052,-4.752,.0028;-.0054,.6229,.0013;.0013,-2.1765,-.0008;1.195,-.103,.0008;-1.2008,-.1082,.0011;1.2083,-1.4809,-.0002;-1.207,-1.4892,-.0001;.0036,-3.6005,-.0005;2.1426,-2.026,-.0018;-2.1382,-2.0398,-.0018;-.7715,2.3949,.0008; 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 590 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 130 Dim 417 ENuc 1110.1309709939 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 7.285e-06 Time for diagonalization 0.047 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.023 sec Total time needed 0.071 sec 35 35 8 7 6 6 6 6 6 6 6 1 1 1 273.8889999999999 AuxInfo=1/0/N:9,10,11,6,7,8,5,1,2,4,3/E:(1,2)(5,6)(8,9)/CRV:1.3,2.3,3.2,4.3,5.3,6.3,7.3,10.1/rA:14nBrBrON1C3C3C3C3C3C3C2HHH/rB:;;;s3;;s1s5;s2s5;s6s7;s6s8;s4s6;s9;s10;s3;/rC:2.8181,.8374,-.0009;-2.8505,.8037,-.0013;.0835,1.9446,.0007;.0052,-4.752,.0028;-.0055,.6229,.0013;.0013,-2.1765,-.0008;1.195,-.103,.0008;-1.2008,-.1082,.0011;1.2083,-1.4809,-.0002;-1.207,-1.4892,-.0001;.0036,-3.6005,-.0005;2.1426,-2.026,-.0018;-2.1382,-2.0398,-.0018;-.7715,2.3949,.0008; 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" 273.8889999999999 AuxInfo=1/0/N:9,10,11,6,7,8,5,1,2,4,3/E:(1,2)(5,6)(8,9)/CRV:1.3,2.3,3.2,4.3,5.3,6.3,7.3,10.1/rA:14nBrBrON1C3C3C3C3C3C3C2HHH/rB:;;;s3;;s1s5;s2s5;s6s7;s6s8;s4s6;s9;s10;s3;/rC:2.8181,.8374,-.0009;-2.8505,.8037,-.0013;.0835,1.9446,.0007;.0052,-4.752,.0028;-.0054,.6229,.0013;.0013,-2.1765,-.0008;1.195,-.103,.0008;-1.2008,-.1082,.0011;1.2083,-1.4809,-.0002;-1.207,-1.4892,-.0001;.0036,-3.6005,-.0005;2.1426,-2.026,-.0018;-2.1382,-2.0398,-.0018;-.7715,2.3949,.0008; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Br O N C H 3.0600 1.6280 1.8900 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 707 GEPOL Volume 2041.1482 GEPOL Surface-area 958.5210 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.0s) Overall time for CPCM initialization 0.0s -5546.98309792 1110.13097099 -6657.11406891 -9913.42942642 3256.31535751 -0.01463672 -11085.05089685 5538.06779893 2.00160982 65.000028623066 65.000028623066 130.000057246132 -177.850929486824 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 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 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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 -13141.9075 -13141.5464 -1704.4429 -1704.0862 -1535.7740 -1535.7011 -1535.6992 -1535.4181 -1535.3450 -1535.3410 -525.0217 -392.7523 -282.7766 -281.9927 -281.8489 -281.2743 -281.2028 -280.9342 -280.8799 -240.4685 -240.1145 -181.3123 -181.0014 -180.9997 -180.9649 -180.6516 -180.6349 -75.5090 -75.4221 -75.4194 -75.1642 -75.1638 -75.1617 -75.0757 -75.0628 -74.8046 -74.8041 -33.2977 -28.4845 -27.8982 -26.3911 -25.6031 -24.0923 -23.4510 -21.4962 -20.3556 -18.8117 -17.9762 -17.2443 -15.5673 -15.3107 -14.8217 -14.4021 -14.1021 -13.9284 -13.2300 -12.8193 -12.5564 -12.3794 -12.1847 -11.2355 -11.1078 -10.7075 -9.4957 -9.0667 0.3832 0.7310 1.4026 2.3330 3.1278 3.3023 3.6529 4.0009 4.6623 4.9906 5.2227 5.7236 6.1302 6.7888 6.9083 7.1503 7.2411 7.4139 7.5550 8.0516 8.2267 8.2928 8.3235 8.7115 8.9926 9.2079 9.4786 9.5790 9.5915 9.8319 9.8546 10.1536 10.3708 10.5954 10.7637 11.1961 11.3103 11.5765 11.7221 11.9264 12.2683 13.1862 13.3523 13.4268 13.8354 13.9955 14.2867 14.3534 14.9492 14.9581 15.2737 15.6688 16.3291 16.3961 16.8588 17.5270 17.6420 17.8103 17.8957 18.1620 18.9265 19.3431 19.7151 19.8112 19.9871 20.0845 20.2463 20.4125 20.9768 21.0244 21.3018 21.6946 22.3501 22.5873 22.8393 22.8955 23.0391 23.7959 24.4178 24.9323 25.5157 25.9144 26.4225 26.5208 26.9154 27.5127 27.8699 28.9517 29.0203 29.2447 29.8622 30.1438 30.6681 31.3901 31.4260 31.6347 32.1645 33.0484 33.3404 33.5661 33.9558 34.2374 34.3358 34.6101 34.6971 36.0559 36.3877 36.7963 37.0896 37.3531 37.4267 37.8605 38.5578 39.0857 39.3344 39.5403 40.0351 40.4342 40.4832 40.6749 40.6839 41.2287 41.2718 41.7793 41.8757 42.1072 43.0438 43.1093 43.5204 43.7653 44.1385 44.1998 44.5850 44.7149 44.7496 45.5027 45.7214 46.0587 46.3521 46.4810 46.8529 46.9744 47.4926 47.6913 47.7284 47.7649 48.7250 48.8508 49.6599 49.9065 50.2417 50.5549 50.8243 50.9887 51.1618 52.5818 52.9658 53.4952 53.5066 53.8419 54.5145 54.6053 55.3474 55.6568 55.8888 56.2177 56.6349 57.3938 59.5288 60.4348 60.8346 61.1657 61.2057 61.5066 62.2496 62.9933 63.9902 64.9603 66.2982 67.3445 68.2818 68.5455 69.2949 70.4540 70.9876 71.1800 72.1648 72.9528 73.1792 73.9902 74.1370 74.2752 74.4478 75.5533 75.9067 76.4290 77.2258 77.4611 78.8025 79.3587 80.5245 80.7043 81.0479 81.0981 81.4468 81.9361 82.1502 82.7906 82.7937 83.1873 83.4466 83.7961 84.3327 84.8457 85.3589 85.7568 85.8287 86.2826 86.5839 87.0431 87.7571 87.8578 88.2141 89.4907 89.7034 89.7598 90.1837 90.3101 90.7554 91.4157 91.8601 92.6917 92.7122 93.6994 94.0969 94.2289 94.8536 94.9962 95.7158 96.3131 96.9188 97.1005 97.1605 97.4403 97.8024 97.9746 98.8067 99.9519 100.8106 100.9274 102.6513 102.7135 104.1907 104.3986 104.5833 104.7379 105.0261 106.0473 107.1736 107.4581 108.3240 109.2735 110.2320 110.3483 110.4565 110.7970 111.3168 111.6424 111.7609 112.0496 112.7651 113.1877 113.7197 114.2058 115.0310 115.1165 115.2879 115.5313 116.2807 116.8061 117.0717 117.4219 118.2097 118.2551 119.0424 119.4617 119.7494 120.5192 121.8740 123.3317 123.5981 123.8961 124.7634 125.1910 125.9359 126.0507 126.6109 126.9736 127.3990 128.2372 129.7620 130.5421 132.0534 133.3417 133.4349 134.1922 134.5591 136.0715 137.0531 137.9375 138.1267 139.9084 140.5132 142.3434 144.3522 144.8841 146.4486 147.2308 147.7842 150.0956 151.4131 152.3442 154.1352 154.5503 158.2543 158.3717 160.9487 161.7750 163.5305 164.7088 170.5516 172.6628 173.4388 177.3824 181.6381 186.1761 187.4118 189.5960 194.9433 205.1186 207.5106 214.3221 215.6803 612.0528 625.7970 629.3217 631.2397 634.8855 643.1140 653.6596 875.7728 1201.5250 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 Br Br O N C C C C C C C H H H -0.003026 -0.022129 -0.285223 -0.109797 0.261253 0.162724 -0.080082 -0.078038 -0.131689 -0.137265 -0.100388 0.140389 0.146266 0.237005 0 1 2 3 4 5 6 7 8 9 10 11 12 13 Br Br O N C C C C C C C H H H 35.0030 35.0221 8.2852 7.1098 5.7387 5.8373 6.0801 6.0780 6.1317 6.1373 6.1004 0.8596 0.8537 0.7630 35.0000 35.0000 8.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 -0.0030 -0.0221 -0.2852 -0.1098 0.2613 0.1627 -0.0801 -0.0780 -0.1317 -0.1373 -0.1004 0.1404 0.1463 0.2370 1.2446 1.2480 2.2409 3.1143 3.9044 3.7063 4.0034 3.9431 3.9997 3.9585 3.9826 1.0162 1.0096 1.0287 1.2446 1.2480 2.2409 3.1143 3.9044 3.7063 4.0034 3.9431 3.9997 3.9585 3.9826 1.0162 1.0096 1.0287 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 1.2310 1.1840 1.2662 0.9504 3.0180 1.2697 1.2978 1.3805 1.3863 0.9297 1.4720 1.4146 0.9687 0.9621 0 6 1 7 2 4 2 13 3 10 4 6 4 7 5 8 5 9 5 10 6 8 7 9 8 11 9 12 -0.005488589 -5546.988586506882 -0.53211 -0.16914 -0.70125 -17.15095 18.97087 1.81992 0.01137 -0.01480 -0.00342 1.95035 4.95740