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:-2.6556,.177,-1.2205;-.7272,.6129,1.9868;-1.8689,-.283,.2082;1.4684,-1.8559,.512;.5583,-1.7949,-.7096;2.8183,-1.1722,.3127;-.8153,-2.4204,-.4966;2.7309,.3389,.1234;-1.6938,-1.6913,.5151;4.0971,1.0119,.0772;4.0112,2.516,-.1326;-1.3352,.7562,.9331;-1.6279,2.0023,.2391;-2.314,1.8258,-.8996;1.634,-2.9063,.7728;.9754,-1.403,1.3764;1.0474,-2.3105,-1.5418;.4334,-.7596,-1.0406;3.3366,-1.6189,-.5433;3.4463,-1.381,1.1851;-.7116,-3.4523,-.1486;-1.3394,-2.4832,-1.4551;2.1366,.7712,.9365;2.1907,.5742,-.7993;-1.2642,-1.7337,1.5144;-2.6735,-2.1699,.5757;4.6365,.804,1.0069;4.6948,.5658,-.7242;3.5198,2.7597,-1.077;3.4419,2.9974,.6655;5.0004,2.9766,-.1515;-1.3126,2.9604,.6241;-2.6556,2.5821,-1.5915; 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 1044.2592080765 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 4.567e-05 Time for diagonalization 0.166 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.119 sec Total time needed 0.287 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:-2.6556,.177,-1.2205;-.7272,.6129,1.9868;-1.8689,-.283,.2082;1.4684,-1.8559,.512;.5583,-1.7949,-.7096;2.8183,-1.1722,.3127;-.8152,-2.4204,-.4966;2.7309,.3389,.1234;-1.6938,-1.6913,.5151;4.0971,1.0119,.0772;4.0112,2.516,-.1326;-1.3352,.7562,.9331;-1.6279,2.0023,.2391;-2.314,1.8258,-.8996;1.634,-2.9063,.7728;.9754,-1.403,1.3764;1.0474,-2.3105,-1.5418;.4334,-.7596,-1.0406;3.3366,-1.6189,-.5433;3.4463,-1.381,1.1851;-.7116,-3.4523,-.1486;-1.3394,-2.4832,-1.4551;2.1366,.7712,.9365;2.1907,.5742,-.7993;-1.2642,-1.7337,1.5144;-2.6735,-2.1699,.5757;4.6365,.804,1.0069;4.6948,.5658,-.7242;3.5198,2.7597,-1.077;3.4419,2.9974,.6655;5.0004,2.9766,-.1515;-1.3126,2.9604,.6241;-2.6556,2.5821,-1.5915; 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:-2.6556,.177,-1.2205;-.7272,.6129,1.9868;-1.8689,-.283,.2082;1.4684,-1.8559,.512;.5583,-1.7949,-.7096;2.8183,-1.1722,.3127;-.8153,-2.4204,-.4966;2.7309,.3389,.1234;-1.6938,-1.6913,.5151;4.0971,1.0119,.0772;4.0112,2.516,-.1326;-1.3352,.7562,.9331;-1.6279,2.0023,.2391;-2.314,1.8258,-.8996;1.634,-2.9063,.7728;.9754,-1.403,1.3764;1.0474,-2.3105,-1.5418;.4334,-.7596,-1.0406;3.3366,-1.6189,-.5433;3.4463,-1.381,1.1851;-.7116,-3.4523,-.1486;-1.3394,-2.4832,-1.4551;2.1366,.7712,.9365;2.1907,.5742,-.7993;-1.2642,-1.7337,1.5144;-2.6735,-2.1699,.5757;4.6365,.804,1.0069;4.6948,.5658,-.7242;3.5198,2.7597,-1.077;3.4419,2.9974,.6655;5.0004,2.9766,-.1515;-1.3126,2.9604,.6241;-2.6556,2.5821,-1.5915; 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 1261 GEPOL Volume 1754.1741 GEPOL Surface-area 913.1967 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.5s -958.86421866 1044.25920808 -2003.12342674 -3383.37432684 1380.25090010 -0.01888994 -1914.37336397 955.50914531 2.00351129 58.000081935477 58.000081935477 116.000163870954 -75.345368891760 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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40.8887 41.0092 41.2337 41.3716 41.6013 41.8834 41.8957 42.0463 42.2969 42.3439 42.7094 42.8600 43.0787 43.1851 43.1985 43.4891 43.6190 43.7929 44.0021 44.1291 44.4396 44.6324 44.6986 44.7603 45.1996 45.2618 45.4163 45.5650 46.0344 46.2446 46.5465 46.6508 46.8581 47.1152 47.4043 47.5522 47.9112 48.0617 48.2012 48.5882 48.6608 49.0750 49.3812 49.6634 49.9868 50.3151 50.4084 50.6563 51.0029 51.4014 51.5197 52.0487 52.1650 52.4394 53.1229 53.4727 53.9969 54.3561 54.9482 55.4607 55.8021 56.5449 56.6468 57.4629 57.8378 58.2573 58.6838 59.2771 59.5020 59.9488 60.2069 60.4766 60.7697 60.9718 61.2152 61.8303 62.0036 62.1465 62.2624 62.5359 62.8523 63.2737 63.7212 64.2036 65.0145 65.4967 65.7757 66.0621 67.0214 68.0685 68.3607 68.5123 68.9985 69.3766 69.8823 70.1407 70.8865 71.1245 71.1511 71.4067 71.7864 72.0359 72.2531 72.4773 72.7527 72.7693 73.2242 73.3180 73.7210 73.9361 74.1185 74.4769 74.6786 75.4174 75.5755 75.8330 76.3636 76.5178 76.6023 76.8021 77.1455 77.5347 77.8489 78.3096 79.0406 79.4169 79.6125 79.7261 79.9953 80.2917 80.6734 80.8727 81.0389 81.2711 81.4257 81.6341 81.8682 82.0841 82.2355 82.6625 82.7913 83.0528 83.0690 83.5354 83.7022 84.1240 84.4920 84.6886 85.0388 85.3417 85.4668 85.5013 85.9042 86.3020 86.4636 86.7183 86.9009 86.9756 87.1810 87.3546 87.3842 87.5803 87.7955 88.0546 88.2606 88.3551 88.4594 88.7731 88.7990 89.1160 89.2926 89.4591 89.5920 89.7167 89.7854 90.0460 90.1676 90.3412 90.4050 90.7115 90.8883 90.9957 91.2815 91.3520 91.6774 91.8278 91.9428 92.1333 92.2556 92.5718 92.7514 93.0360 93.2136 93.5260 93.6712 93.9339 94.1606 94.5157 94.9653 95.0074 95.1094 95.6930 95.9416 96.2938 96.5334 96.7742 97.1697 97.2067 97.5746 97.7209 98.1596 98.6143 99.0048 99.4633 99.8617 99.9598 100.1402 100.3218 100.6006 100.7434 101.1688 101.3057 101.5914 101.9110 102.2453 102.5293 102.7038 102.8764 103.0474 103.3415 103.6446 103.6605 103.8777 104.4064 104.6491 104.7306 105.0545 105.4176 105.7785 105.8953 106.3466 106.6952 107.0173 107.2484 107.3167 107.7372 107.9764 108.0938 108.2662 108.4306 108.7291 109.1174 109.1324 109.3936 109.6305 109.8610 110.0662 110.1832 110.2918 110.6105 111.0471 111.2574 111.2850 111.6509 111.8459 112.1690 112.2493 112.5464 113.0553 113.2682 113.4268 113.6165 113.8803 113.9594 114.2561 114.3367 114.4182 114.6607 114.8434 114.9948 115.0854 115.2785 115.6919 115.8707 116.2388 116.3634 116.7165 116.9414 117.2055 117.4861 117.6156 117.7878 118.2857 118.3283 118.5885 118.6771 119.0930 119.1466 119.3432 119.6283 119.8027 120.1312 120.3978 120.8317 121.1198 121.3113 121.3920 121.6757 122.1299 122.2352 122.6110 122.7375 122.9881 123.1757 123.5959 123.7301 123.9798 124.2942 124.9549 125.5118 125.7621 126.0664 126.7319 126.8743 127.2687 127.5886 128.1341 128.4152 129.0133 129.3354 129.7152 129.8201 130.2613 130.5833 130.7110 130.8743 131.3453 131.5123 131.5359 131.9882 132.5264 133.1834 133.4159 133.7230 134.0815 134.6780 134.8039 135.2626 135.5421 136.0255 136.2289 136.4476 136.9293 137.2400 137.5046 137.8826 137.9965 138.2086 138.5337 138.9293 139.1457 139.4373 139.8242 140.1035 140.2316 140.4966 141.1451 141.3823 141.7118 142.1255 142.5386 142.8849 142.9944 143.7493 144.6046 144.8473 145.5521 145.8152 146.0208 146.4094 146.7005 146.8316 147.1119 147.6897 148.0465 148.8547 148.9256 149.4105 149.5988 150.3748 150.5224 151.2648 151.5844 151.9234 152.4488 152.5694 152.6739 153.0981 153.1422 153.3184 153.6632 154.0179 154.1583 154.5482 154.8582 155.1607 155.3072 155.5235 155.9816 156.2343 156.2559 157.2645 157.2762 157.7756 158.1426 158.1716 158.7031 159.0705 159.3539 159.4040 160.0412 160.3495 160.6967 161.3296 161.5734 162.5341 162.7959 165.2249 167.7993 171.0647 177.3511 177.5575 182.7317 186.6997 187.4088 189.2162 189.9314 190.1273 193.5858 196.0676 198.2168 207.2208 245.0944 260.3942 260.5438 552.8388 618.1681 637.0163 637.6006 638.7941 640.0953 640.9629 641.2011 642.1351 643.3639 644.2701 646.0770 896.2279 1200.8207 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 0.112497 -0.538167 -0.063010 -0.126955 -0.104817 -0.136847 -0.155307 -0.094340 -0.106522 -0.087911 -0.276212 0.298781 -0.263640 -0.060322 0.077032 0.062914 0.084721 0.053960 0.060264 0.069560 0.079280 0.088662 0.050590 0.050824 0.108434 0.133202 0.054675 0.054269 0.075970 0.077771 0.090010 0.158521 0.172114 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 15.8875 8.5382 7.0630 6.1270 6.1048 6.1368 6.1553 6.0943 6.1065 6.0879 6.2762 5.7012 6.2636 6.0603 0.9230 0.9371 0.9153 0.9460 0.9397 0.9304 0.9207 0.9113 0.9494 0.9492 0.8916 0.8668 0.9453 0.9457 0.9240 0.9222 0.9100 0.8415 0.8279 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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0.9149 0.9470 1.0040 1.0099 0.9272 0.9982 1.0068 0.9331 1.0098 1.0091 0.9189 1.0046 1.0221 0.9506 0.9992 0.9938 0.9917 0.9960 0.9396 1.0061 1.0029 0.9961 0.9955 1.0002 1.1181 1.7339 0.9701 0.9377 0 2 0 13 1 11 2 8 2 11 3 4 3 5 3 14 3 15 4 6 4 16 4 17 5 7 5 18 5 19 6 8 6 20 6 21 7 9 7 22 7 23 8 24 8 25 9 10 9 26 9 27 10 28 10 29 10 30 11 12 12 13 12 31 13 32 -0.014533090 -958.878751752010 25.06413 -25.99942 -0.93529 -3.23023 2.98567 -0.24457 -0.39515 -1.42260 -1.81775 2.05884 5.23315