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:-3.2053,-.3326,-1.0914;-1.3918,1.6268,1.5612;-2.0534,-.0124,.1068;2.0118,-1.5686,.9275;1.3176,-1.7563,-.4213;2.5182,-.1536,1.2013;.1558,-.8035,-.6879;3.5057,.3948,.1742;-.9558,-.9317,.3432;4.8025,-.3991,.0654;5.8057,.2399,-.8828;-2.1663,1.2184,.7042;-3.3296,1.8955,.1496;-3.9485,1.1842,-.8054;2.8411,-2.2789,.9891;1.3332,-1.8556,1.7366;.9579,-2.7879,-.4906;2.0451,-1.6462,-1.2303;2.9916,-.1414,2.1884;1.6675,.5313,1.28;-.2483,-1.0086,-1.6836;.505,.2325,-.7084;3.7462,1.4285,.4435;3.033,.4519,-.8127;-.5908,-.7146,1.3467;-1.3485,-1.9509,.3682;5.251,-.4955,1.0597;4.5924,-1.4188,-.2708;5.4026,.3207,-1.8947;6.076,1.2469,-.5575;6.7271,-.3417,-.9446;-3.6392,2.875,.4812;-4.8263,1.4595,-1.372; 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 1007.4139529854 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 4.808e-05 Time for diagonalization 0.168 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.104 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:-3.2053,-.3326,-1.0914;-1.3918,1.6268,1.5612;-2.0534,-.0124,.1068;2.0118,-1.5686,.9275;1.3176,-1.7563,-.4213;2.5182,-.1536,1.2013;.1558,-.8035,-.6879;3.5057,.3948,.1742;-.9558,-.9317,.3433;4.8025,-.3991,.0654;5.8057,.2399,-.8828;-2.1663,1.2184,.7042;-3.3296,1.8955,.1496;-3.9485,1.1842,-.8054;2.8411,-2.2789,.9891;1.3332,-1.8556,1.7366;.9579,-2.7879,-.4906;2.0451,-1.6462,-1.2303;2.9916,-.1414,2.1884;1.6675,.5313,1.28;-.2483,-1.0086,-1.6836;.505,.2325,-.7084;3.7462,1.4285,.4435;3.033,.4519,-.8127;-.5908,-.7146,1.3467;-1.3485,-1.9509,.3682;5.251,-.4955,1.0597;4.5924,-1.4188,-.2708;5.4026,.3207,-1.8947;6.076,1.2469,-.5575;6.7271,-.3417,-.9446;-3.6392,2.875,.4812;-4.8263,1.4595,-1.372; 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:-3.2053,-.3326,-1.0914;-1.3918,1.6268,1.5612;-2.0534,-.0124,.1068;2.0118,-1.5686,.9275;1.3176,-1.7563,-.4213;2.5182,-.1536,1.2013;.1558,-.8035,-.6879;3.5057,.3948,.1742;-.9558,-.9317,.3432;4.8025,-.3991,.0654;5.8057,.2399,-.8828;-2.1663,1.2184,.7042;-3.3296,1.8955,.1496;-3.9485,1.1842,-.8054;2.8411,-2.2789,.9891;1.3332,-1.8556,1.7366;.9579,-2.7879,-.4906;2.0451,-1.6462,-1.2303;2.9916,-.1414,2.1884;1.6675,.5313,1.28;-.2483,-1.0086,-1.6836;.505,.2325,-.7084;3.7462,1.4285,.4435;3.033,.4519,-.8127;-.5908,-.7146,1.3467;-1.3485,-1.9509,.3682;5.251,-.4955,1.0597;4.5924,-1.4188,-.2708;5.4026,.3207,-1.8947;6.076,1.2469,-.5575;6.7271,-.3417,-.9446;-3.6392,2.875,.4812;-4.8263,1.4595,-1.372; 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 1278 GEPOL Volume 1754.3101 GEPOL Surface-area 931.5506 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.5s -958.86261404 1007.41395299 -1966.27656702 -3309.41007129 1343.13350426 -0.01988117 -1914.37130334 955.50868931 2.00351009 57.999980631598 57.999980631598 115.999961263196 -75.346509315325 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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41.0369 41.3941 41.4756 41.6145 41.7253 42.0060 42.1019 42.1829 42.3846 42.4489 42.6128 42.8040 42.9986 43.0753 43.2023 43.3478 43.5006 43.6852 44.0210 44.1799 44.4490 44.5118 44.7882 44.8290 44.9229 45.3987 45.5591 45.6170 45.8185 46.2302 46.3849 46.6190 46.8334 47.1711 47.3494 47.6825 47.8000 48.0557 48.4738 48.7226 49.0966 49.3724 49.4925 49.9288 50.1483 50.4403 50.8289 51.1108 51.1467 51.6233 51.9146 52.1964 52.3364 52.4276 53.0409 53.3853 53.7395 54.5250 54.7030 54.7705 55.3283 56.0936 56.5059 56.8340 57.4519 58.2860 58.6207 59.1649 59.3197 59.6066 59.9726 60.1807 60.2938 60.6715 60.8590 61.1762 61.4731 62.1052 62.2874 62.5879 63.0541 63.4670 64.0486 64.2339 64.6430 65.8194 66.5178 66.9489 67.7262 67.9001 68.2992 68.4511 69.1168 69.4644 69.8040 70.2345 70.6324 71.2982 71.3967 71.5618 71.7905 72.1166 72.1919 72.5891 72.6349 72.7344 73.0310 73.2659 73.4199 73.7344 74.1893 74.4224 74.5286 75.0193 75.2384 75.9914 76.0722 76.4330 76.6772 77.1047 77.2658 77.5353 77.9205 78.2071 78.8520 79.4202 79.5334 79.7054 79.8834 80.1251 80.2486 80.4061 80.6609 81.0283 81.4084 81.5032 81.5988 81.8155 82.2143 82.3354 82.4199 82.7724 83.0623 83.5661 83.7447 83.7816 84.1594 84.4293 84.8266 85.0592 85.2526 85.5743 85.6980 86.1652 86.4640 86.6202 86.8031 86.9248 87.1551 87.2134 87.3684 87.7533 87.8046 88.1684 88.2072 88.4484 88.5776 88.7637 88.9090 89.0259 89.2838 89.3509 89.6720 89.8232 89.9869 90.0678 90.1762 90.3409 90.4205 90.6704 90.7724 91.0060 91.0964 91.1643 91.6010 91.7386 92.1632 92.4166 92.6327 92.6962 93.2137 93.3459 93.6187 94.0634 94.2427 94.3789 94.5211 94.6533 94.9037 95.2104 95.5909 95.8462 96.1623 96.4563 96.6133 96.8566 97.1246 97.4306 97.8498 97.8954 98.2128 98.8716 99.0807 99.1767 99.2363 99.8324 99.9969 100.3838 100.7253 100.8296 101.3473 101.5976 101.6443 102.1178 102.3939 102.4645 102.8441 103.0294 103.3183 103.5784 103.7474 103.8606 103.9812 104.3129 104.3881 104.5033 104.9191 105.3109 105.8845 106.2496 106.6806 106.7111 106.9862 107.1848 107.3175 107.3799 107.4722 107.9918 108.1573 108.4562 108.4789 108.7955 108.9086 109.0681 109.4038 109.6140 109.8955 110.0403 110.0770 110.4411 110.6125 111.1389 111.2819 111.5373 111.8155 112.1011 112.5488 112.7115 112.7725 112.9245 113.4360 113.6285 113.8874 114.0118 114.2039 114.3694 114.5357 114.7710 114.8451 115.1282 115.1842 115.6424 116.0166 116.0691 116.1390 116.4899 116.7968 116.8619 117.0756 117.4429 117.6635 118.2575 118.4767 118.7270 119.1233 119.2017 119.4666 119.5496 119.9801 120.1424 120.4591 120.6128 120.8422 121.1178 121.4021 121.6503 121.8145 122.2298 122.3703 122.7337 122.8165 122.9714 123.0891 123.3062 123.7705 123.8850 124.4610 124.6270 124.8889 125.3072 125.7916 125.9163 126.6583 127.3055 127.4351 128.0761 128.5618 129.0555 129.0739 129.5156 129.6227 130.0507 130.1002 130.5491 130.6299 130.7485 131.0709 131.3862 131.9250 132.1221 132.4461 132.6665 133.4008 133.8687 134.5177 134.6237 134.9003 135.3974 135.7030 135.8469 136.3528 136.4741 136.6005 136.8926 137.0439 137.1827 137.6023 138.1697 138.3015 138.3378 138.5258 138.9318 139.2474 139.4771 139.8376 140.4379 141.1142 141.4353 141.5261 141.8044 142.0868 142.6946 143.0779 143.9199 144.2866 144.7798 145.6833 145.9452 146.2959 146.6018 146.7550 146.8906 147.3740 147.6551 148.7583 148.8535 149.1245 149.3858 149.5521 149.8046 150.3592 150.6027 150.8874 151.5364 152.5555 152.8123 152.9002 153.2655 153.5162 153.6023 153.7278 153.9453 154.2158 154.3065 154.5697 154.7013 155.1126 155.3918 155.6940 155.9479 156.5422 156.6596 157.2115 157.6019 158.0936 158.2312 158.7251 159.2396 159.4239 159.8559 160.0083 160.4664 160.9659 161.2713 161.6201 162.0404 162.6105 164.9440 167.2654 170.9289 177.1202 177.2249 182.7710 186.1586 186.6052 188.7866 189.1808 189.5406 193.5623 195.8591 198.0621 207.0614 244.3034 259.5647 260.4523 552.5300 617.7561 636.8847 637.1767 639.0513 640.2262 641.1886 642.6255 643.5261 643.9300 645.2409 646.0991 895.7332 1199.2609 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 0.116108 -0.547338 -0.077237 -0.184548 -0.149445 -0.128888 -0.115553 -0.138966 -0.080500 -0.084416 -0.281375 0.311853 -0.264928 -0.070886 0.083949 0.085774 0.083361 0.080076 0.078141 0.066157 0.083852 0.080364 0.074657 0.062764 0.096977 0.126258 0.059132 0.056000 0.078319 0.078140 0.090517 0.158988 0.172693 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 15.8839 8.5473 7.0772 6.1845 6.1494 6.1289 6.1156 6.1390 6.0805 6.0844 6.2814 5.6881 6.2649 6.0709 0.9161 0.9142 0.9166 0.9199 0.9219 0.9338 0.9161 0.9196 0.9253 0.9372 0.9030 0.8737 0.9409 0.9440 0.9217 0.9219 0.9095 0.8410 0.8273 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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1.1890 0.9218 0.9199 1.0089 1.0102 0.9323 1.0037 1.0086 0.9344 1.0076 1.0144 0.8989 0.9978 1.0177 0.9308 1.0001 1.0050 0.9951 0.9943 0.9382 1.0029 0.9981 0.9954 0.9978 1.0006 1.1167 1.7334 0.9690 0.9379 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 -0.013548839 -958.876162874803 34.34263 -35.28039 -0.93776 -5.75688 4.71103 -1.04586 -0.06504 -1.45022 -1.51526 2.06621 5.25189