Orca 4.2.1 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 29 30 31 32 S O N C C 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 H H H 1 2 3 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 194.18879999999996 AuxInfo=1/0/N:11,10,8,6,4,5,7,13,9,14,12,3,2,1/CRV:8.3,10.3,11.3,13.1/rA:33nSO1NCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;s6;s3s7;s8;s10;s2s3;s12;s1s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s14;/rC:-1.1976,.7981,.8907;-3.368,-.2477,-1.9992;-1.932,-.2494,-.2196;1.4264,-1.8315,.4555;.8406,-1.4421,-.8981;2.8479,-1.3283,.6913;-.5222,-2.0632,-1.1883;2.9744,.1885,.7775;-1.6385,-1.6738,-.2284;4.383,.6494,1.1324;4.5091,2.163,1.2123;-2.7647,.3607,-1.1226;-2.7909,1.7879,-.8402;-2.0065,2.1352,.1923;1.4181,-2.9234,.5398;.79,-1.4678,1.27;1.5313,-1.763,-1.6844;.777,-.3544,-.9914;3.5033,-1.7055,-.1016;3.2212,-1.7658,1.623;-.4415,-3.1541,-1.1575;-.831,-1.8094,-2.2054;2.272,.5673,1.5286;2.6774,.6471,-.1709;-1.4143,-1.9836,.7931;-2.559,-2.1882,-.5057;4.6781,.2079,2.0897;5.0901,.2637,.3912;3.8397,2.579,1.9684;5.5241,2.4686,1.4714;4.2587,2.6339,.2595;-3.3873,2.4788,-1.4165;-1.8471,3.1229,.5999; 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 897 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 116 Dim 711 ENuc 1027.8066975067 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 4.947e-05 Time for diagonalization 0.164 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.108 sec Total time needed 0.274 sec 16 8 7 6 6 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 1 1 1 194.18879999999996 AuxInfo=1/0/N:11,10,8,6,4,5,7,13,9,14,12,3,2,1/CRV:8.3,10.3,11.3,13.1/rA:33nSO1NCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;s6;s3s7;s8;s10;s2s3;s12;s1s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s14;/rC:-1.1976,.7981,.8907;-3.368,-.2477,-1.9992;-1.932,-.2494,-.2196;1.4264,-1.8315,.4555;.8406,-1.4421,-.8981;2.8479,-1.3283,.6913;-.5222,-2.0632,-1.1883;2.9744,.1885,.7775;-1.6385,-1.6738,-.2284;4.383,.6494,1.1324;4.5091,2.163,1.2123;-2.7647,.3607,-1.1226;-2.7909,1.7879,-.8402;-2.0065,2.1352,.1923;1.4181,-2.9234,.5398;.79,-1.4678,1.27;1.5313,-1.763,-1.6844;.777,-.3544,-.9914;3.5033,-1.7055,-.1016;3.2212,-1.7658,1.623;-.4415,-3.1541,-1.1575;-.831,-1.8094,-2.2054;2.272,.5673,1.5286;2.6774,.6471,-.1709;-1.4143,-1.9836,.7931;-2.559,-2.1882,-.5057;4.6781,.2079,2.0897;5.0901,.2637,.3912;3.8397,2.579,1.9684;5.5241,2.4686,1.4714;4.2587,2.6339,.2595;-3.3873,2.4788,-1.4165;-1.8471,3.1229,.5999; 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 "1-OCTANOL" 194.18879999999996 AuxInfo=1/0/N:11,10,8,6,4,5,7,13,9,14,12,3,2,1/CRV:8.3,10.3,11.3,13.1/rA:33nSO1NCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;s6;s3s7;s8;s10;s2s3;s12;s1s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s14;/rC:-1.1976,.7981,.8907;-3.368,-.2477,-1.9992;-1.932,-.2494,-.2196;1.4264,-1.8315,.4555;.8406,-1.4421,-.8981;2.8479,-1.3283,.6913;-.5222,-2.0632,-1.1883;2.9744,.1885,.7775;-1.6385,-1.6738,-.2284;4.383,.6494,1.1324;4.5091,2.163,1.2123;-2.7647,.3607,-1.1226;-2.7909,1.7879,-.8402;-2.0065,2.1352,.1923;1.4181,-2.9234,.5398;.79,-1.4678,1.27;1.5313,-1.763,-1.6844;.777,-.3544,-.9914;3.5033,-1.7055,-.1016;3.2212,-1.7658,1.623;-.4415,-3.1541,-1.1575;-.831,-1.8094,-2.2054;2.272,.5673,1.5286;2.6774,.6471,-.1709;-1.4143,-1.9836,.7931;-2.559,-2.1882,-.5057;4.6781,.2079,2.0897;5.0901,.2637,.3912;3.8397,2.579,1.9684;5.5241,2.4686,1.4714;4.2587,2.6339,.2595;-3.3873,2.4788,-1.4165;-1.8471,3.1229,.5999; Epsilon 9.8629 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM S O N C H 2.4900 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! ( 0.3s) GEPOL surface points 1256 GEPOL Volume 1730.0781 GEPOL Surface-area 914.9176 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.4s -958.86400654 1027.80669751 -1986.67070405 -3349.82226276 1363.15155872 -0.02079686 -1914.37501590 955.51100936 2.00350911 57.999791415745 57.999791415745 115.999582831490 -75.345526345059 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 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79.0612 79.3807 79.4790 79.7896 80.1435 80.5620 80.7639 80.8156 81.3266 81.3609 81.4756 81.6505 81.7784 81.9481 82.4023 82.6239 82.8075 82.8638 83.4492 83.6939 83.9402 84.1131 84.6128 85.0350 85.2118 85.2847 85.6427 86.0235 86.1738 86.2887 86.5280 86.8002 86.9168 87.0969 87.4012 87.4603 87.5142 87.6738 87.9376 88.1534 88.2771 88.4911 88.6076 88.6943 88.9157 88.9786 89.0634 89.4466 89.5552 89.6643 89.8853 89.9359 90.1926 90.3964 90.6482 90.7514 90.9251 91.1776 91.2756 91.3559 91.4947 91.7761 92.1551 92.2713 92.3024 92.5317 92.7084 92.9959 93.3498 93.6832 94.1761 94.2453 94.3688 94.8231 95.0116 95.0362 95.4153 95.9994 96.0944 96.2973 96.5452 96.6725 97.1197 97.4033 97.8535 98.0296 98.8444 99.0260 99.3179 99.4900 99.7558 100.0239 100.3948 100.5514 100.8321 100.9708 101.1654 101.6210 101.9880 102.1135 102.4964 102.6594 103.0860 103.2571 103.2839 103.5367 103.6395 103.8303 104.1401 104.4759 104.7670 104.9852 105.1230 105.3877 105.5818 106.4098 106.6039 106.8376 107.0847 107.3545 107.7794 108.0140 108.0406 108.2367 108.4178 108.7004 108.8167 108.9885 109.2935 109.5611 109.6358 109.8907 110.1638 110.1872 110.4747 110.8667 111.0925 111.1680 111.3570 111.5852 112.1166 112.3049 112.3510 112.8204 113.0377 113.2110 113.6155 113.7854 113.8785 114.1022 114.1383 114.4794 114.7791 114.8930 114.9433 115.1840 115.3771 115.4246 115.5588 116.0648 116.3209 116.4429 116.5789 116.9114 117.2265 117.5949 117.8763 118.0391 118.4092 118.6378 118.7876 118.9234 119.1354 119.1839 119.5317 119.8509 120.1853 120.3382 120.7412 121.0936 121.1330 121.1680 121.6217 121.7368 122.2057 122.3546 122.3884 122.6838 122.8667 123.2806 123.5238 123.6724 124.3877 124.5520 125.3218 125.5467 126.2646 126.3985 126.9367 127.1649 127.3182 128.1189 128.6215 128.7876 128.8529 129.3932 129.6907 129.9919 130.2245 130.5231 130.6466 131.1059 131.2940 131.6660 131.8773 132.3481 133.1412 133.4390 133.7091 133.9141 134.3255 134.8392 135.3344 135.5874 135.7207 136.0141 136.2094 136.5637 136.9735 137.3072 137.6268 137.8328 138.2687 138.4506 138.6675 139.1085 139.2533 139.5647 139.9406 140.1073 140.5991 140.9025 141.3318 141.5549 142.0047 142.2129 142.9414 143.2443 143.5922 144.7325 145.0507 145.7288 145.7786 145.8905 146.3969 146.5452 146.6904 147.4185 147.4633 147.8622 148.3896 148.8750 149.0182 149.4360 150.2862 150.5222 151.2559 151.4354 151.9320 152.3740 152.4220 152.7985 152.9660 153.1335 153.2737 153.3208 153.7376 154.1217 154.6173 154.9132 155.0366 155.2084 155.5457 155.6448 155.8412 156.3035 156.6473 156.9733 157.4642 157.7254 158.1958 158.6651 158.9991 159.1150 159.2755 159.5382 160.2759 160.9556 161.1280 161.5090 162.3309 162.7097 164.6391 167.3217 170.9417 177.0803 177.1389 182.4692 186.9178 187.6251 188.7410 189.1491 190.5316 193.8281 195.7681 197.8869 207.0052 245.8798 259.5993 261.0879 554.0754 617.8759 637.0383 637.1592 637.9904 639.9328 640.8740 641.1097 642.4043 643.0452 643.8551 646.0537 896.4293 1199.3405 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 30 31 32 S O N C C 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 H H H 0.104086 -0.552809 -0.048274 -0.130329 -0.152353 -0.131406 -0.115411 -0.094483 -0.124459 -0.088837 -0.275603 0.328064 -0.279810 -0.056045 0.083684 0.057902 0.082290 0.071554 0.061875 0.070862 0.077676 0.084755 0.047855 0.057070 0.126631 0.109622 0.055137 0.055347 0.076422 0.090390 0.077110 0.158512 0.172975 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 S O N C C 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 H H H 15.8959 8.5528 7.0483 6.1303 6.1524 6.1314 6.1154 6.0945 6.1245 6.0888 6.2756 5.6719 6.2798 6.0560 0.9163 0.9421 0.9177 0.9284 0.9381 0.9291 0.9223 0.9152 0.9521 0.9429 0.8734 0.8904 0.9449 0.9447 0.9236 0.9096 0.9229 0.8415 0.8270 16.0000 8.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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