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:-2.6635,.1514,1.0849;-1.488,.7025,-2.4517;-2.1308,-.2587,-.4721;1.8404,-1.9953,.4861;.6567,-1.4106,-.2771;3.1664,-1.2861,.2231;-.6285,-2.1912,-.0399;3.2061,.1688,.6771;-1.8328,-1.643,-.7934;4.5702,.8182,.4768;4.6065,2.2709,.927;-1.8998,.8093,-1.3034;-2.2273,2.0334,-.5846;-2.6343,1.815,.6746;1.948,-3.0519,.2203;1.6249,-1.9745,1.5602;.8828,-1.3969,-1.3486;.5096,-.3678,.0177;3.3994,-1.3399,-.8461;3.9641,-1.8362,.7328;-.8474,-2.2314,1.0323;-.4984,-3.2296,-.3576;2.9305,.2247,1.7365;2.4547,.7535,.1372;-2.717,-2.2521,-.594;-1.6598,-1.677,-1.8688;5.3284,.2478,1.0224;4.8479,.7577,-.5802;3.8841,2.876,.3755;4.3694,2.3644,1.9888;5.5912,2.7144,.7715;-2.1369,3.0083,-1.0387;-2.9301,2.5485,1.4101; 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 1010.4469530564 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 4.969e-05 Time for diagonalization 0.161 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.116 sec Total time needed 0.280 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:-2.6635,.1514,1.0849;-1.488,.7025,-2.4517;-2.1308,-.2587,-.4721;1.8404,-1.9953,.4861;.6567,-1.4106,-.2771;3.1664,-1.2861,.2231;-.6285,-2.1912,-.0399;3.2061,.1688,.6771;-1.8328,-1.643,-.7934;4.5702,.8182,.4768;4.6065,2.2709,.927;-1.8998,.8093,-1.3034;-2.2273,2.0334,-.5846;-2.6343,1.815,.6746;1.948,-3.0519,.2203;1.6249,-1.9745,1.5602;.8828,-1.3969,-1.3486;.5096,-.3678,.0177;3.3994,-1.3399,-.8461;3.9641,-1.8362,.7328;-.8474,-2.2314,1.0323;-.4984,-3.2296,-.3576;2.9305,.2247,1.7365;2.4547,.7535,.1372;-2.717,-2.2521,-.594;-1.6598,-1.677,-1.8688;5.3284,.2478,1.0224;4.8479,.7577,-.5802;3.8841,2.876,.3755;4.3694,2.3644,1.9888;5.5912,2.7144,.7715;-2.1369,3.0083,-1.0387;-2.9301,2.5485,1.4101; 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:-2.6635,.1514,1.0849;-1.488,.7025,-2.4517;-2.1308,-.2587,-.4721;1.8404,-1.9953,.4861;.6567,-1.4106,-.2771;3.1664,-1.2861,.2231;-.6285,-2.1912,-.0399;3.2061,.1688,.6771;-1.8328,-1.643,-.7934;4.5702,.8182,.4768;4.6065,2.2709,.927;-1.8998,.8093,-1.3034;-2.2273,2.0334,-.5846;-2.6343,1.815,.6746;1.948,-3.0519,.2203;1.6249,-1.9745,1.5602;.8828,-1.3969,-1.3486;.5096,-.3678,.0177;3.3994,-1.3399,-.8461;3.9641,-1.8362,.7328;-.8474,-2.2314,1.0323;-.4984,-3.2296,-.3576;2.9305,.2247,1.7365;2.4547,.7535,.1372;-2.717,-2.2521,-.594;-1.6598,-1.677,-1.8688;5.3284,.2478,1.0224;4.8479,.7577,-.5802;3.8841,2.876,.3755;4.3694,2.3644,1.9888;5.5912,2.7144,.7715;-2.1369,3.0083,-1.0387;-2.9301,2.5485,1.4101; 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 1475 GEPOL Volume 1751.2917 GEPOL Surface-area 949.2988 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.5s -958.86576929 1010.44695306 -1969.31272235 -3315.47647542 1346.16375307 -0.02050917 -1914.37800092 955.51223163 2.00350968 58.000179001279 58.000179001279 116.000358002558 -75.343811319949 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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40.8809 41.0240 41.1359 41.3944 41.4276 41.5956 41.8198 41.9648 42.2004 42.3404 42.5759 42.6628 42.8836 42.8888 42.9931 43.1711 43.2097 43.3559 43.7084 43.8904 43.9384 44.2338 44.5410 44.6325 44.7673 44.9826 45.3232 45.3938 45.6200 45.7805 46.1293 46.2759 46.6445 46.7423 47.0937 47.2010 47.4096 47.8119 47.9618 48.2814 48.4456 48.6042 48.7960 49.3350 49.5494 49.5804 49.7125 50.3652 50.6458 51.1913 51.4446 51.7500 51.9364 52.3103 52.5206 52.9747 53.1664 53.8951 54.6794 55.3330 55.4757 56.1715 56.3729 56.8992 57.3961 57.7912 58.2328 58.8762 59.4060 59.6566 59.9953 60.1732 60.3375 60.8374 60.8649 61.3896 61.5306 61.7930 62.1182 62.2483 62.7531 62.9873 63.4026 64.0094 64.4535 64.9742 65.3652 65.9011 66.6802 67.6470 68.0558 68.3466 68.8944 69.2850 69.4774 69.8549 70.4140 70.8517 71.3378 71.3615 71.6648 71.7659 72.1063 72.3411 72.5445 72.7424 72.8506 72.9822 73.4751 73.6919 73.9879 74.4131 74.7234 74.9203 75.2705 75.7060 76.1102 76.2188 76.4433 76.7874 77.1284 77.2289 77.9507 78.2293 78.7183 79.0508 79.4509 79.6550 79.8051 80.0676 80.3950 80.6686 80.7214 80.9952 81.3641 81.4743 81.7076 81.9221 82.3071 82.3625 82.5619 82.8572 83.0009 83.3193 83.5331 84.1073 84.1510 84.8064 84.9006 85.0895 85.1686 85.3954 85.8900 86.1678 86.2760 86.4792 86.7334 86.8554 86.9622 87.2698 87.3487 87.3671 87.4832 87.7060 87.8669 88.2444 88.5455 88.6438 88.7569 88.9235 89.0040 89.2940 89.4423 89.6628 89.9491 90.0325 90.0902 90.1899 90.4507 90.4841 90.6345 90.8758 90.9756 91.0877 91.3471 91.4163 91.5267 91.7120 92.0699 92.2263 92.3706 92.4822 92.5730 93.1513 93.1987 93.4712 93.7571 94.2734 94.4603 94.6857 94.9986 95.1801 95.2150 95.5978 95.9838 96.1937 97.0116 97.3567 97.5580 97.7840 98.1743 98.7580 98.8624 99.2835 99.8221 99.8745 99.9745 100.1850 100.3594 100.5818 100.6644 101.1440 101.5275 101.6312 101.9498 102.0393 102.3925 102.8042 102.8728 103.0961 103.3566 103.6511 103.7361 104.0511 104.3237 104.8420 104.9185 105.1026 105.7768 106.0210 106.6030 106.7430 107.0349 107.2564 107.4697 107.7246 107.9825 108.1999 108.3551 108.5153 108.6292 108.9302 108.9776 109.2494 109.5480 109.6501 109.7606 110.2009 110.3730 110.5329 110.7101 111.1616 111.2445 111.3775 111.5983 111.8597 112.3776 112.5034 112.7477 112.9160 113.0031 113.6546 113.7830 113.9081 114.1242 114.2387 114.3197 114.4660 114.5980 114.7929 115.0501 115.0996 115.3174 115.4761 115.7573 115.9666 116.3172 116.3745 116.8993 117.0022 117.6480 117.9734 118.0771 118.3381 118.4059 118.6501 118.8987 118.9291 119.3031 119.4422 119.6718 119.8814 120.1058 120.2594 120.7075 121.0021 121.4070 121.6141 121.7243 122.0088 122.1981 122.4051 122.5447 122.7480 123.1150 123.5369 123.8309 124.1277 124.2089 125.3144 125.4357 126.0526 126.1352 126.5475 126.8400 127.4237 127.6530 128.0239 128.8208 128.8639 129.4793 129.8826 129.9212 130.4662 130.6532 130.7502 131.0965 131.4650 131.6752 131.9436 132.5368 133.0214 133.1988 133.5691 134.2999 134.9920 135.2922 135.3677 135.6619 135.8243 136.0914 136.6930 136.7781 137.0276 137.2031 137.6425 137.8883 138.0675 138.5557 139.0247 139.0752 139.4169 139.7467 139.9222 140.2169 140.9965 141.0980 141.2831 141.4210 141.9026 142.1535 142.7515 142.8859 143.4178 145.0303 145.1325 145.3965 145.8022 145.9892 146.4635 146.5956 146.8120 147.2299 147.5072 148.1894 148.8861 149.2326 149.3602 149.5850 150.1570 150.8740 151.0939 151.1472 151.7010 151.9311 152.1793 153.0594 153.1877 153.2611 153.4660 153.6573 153.9722 154.0158 154.4901 154.8856 154.9773 155.1053 155.3260 155.6023 156.3431 156.6079 157.0251 157.3297 157.6595 157.9278 158.0982 158.1943 158.9137 159.1264 159.7130 160.0074 160.1961 160.3384 160.8283 161.4199 162.3705 162.5254 164.8588 167.4943 171.0399 177.0615 177.3115 182.4665 186.5836 187.2427 188.8127 189.1514 190.0182 193.5109 195.7659 197.9432 207.0620 244.7744 260.0960 260.4517 552.5661 617.8750 636.6891 637.1491 637.7568 639.9643 640.1056 640.8949 642.2713 642.8646 643.5856 646.0985 895.7660 1199.5759 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 0.114725 -0.543944 -0.079417 -0.133902 -0.089815 -0.130778 -0.139686 -0.107482 -0.089732 -0.087520 -0.277020 0.304220 -0.262627 -0.063471 0.074075 0.064476 0.072056 0.053367 0.063105 0.071075 0.072953 0.082033 0.057027 0.056775 0.129763 0.103678 0.055603 0.054974 0.077757 0.077064 0.089867 0.158789 0.172010 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 15.8853 8.5439 7.0794 6.1339 6.0898 6.1308 6.1397 6.1075 6.0897 6.0875 6.2770 5.6958 6.2626 6.0635 0.9259 0.9355 0.9279 0.9466 0.9369 0.9289 0.9270 0.9180 0.9430 0.9432 0.8702 0.8963 0.9444 0.9450 0.9222 0.9229 0.9101 0.8412 0.8280 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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0.9212 0.9447 1.0109 1.0142 0.9048 1.0019 1.0007 0.9264 1.0100 1.0092 0.9284 1.0255 0.9986 0.9464 0.9996 1.0010 1.0044 0.9924 0.9410 1.0064 1.0016 0.9957 0.9950 1.0001 1.1143 1.7353 0.9694 0.9376 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 -0.012830669 -958.878599962267 29.23187 -29.72577 -0.49390 -3.72246 3.41630 -0.30616 4.11826 -2.13075 1.98751 2.07071 5.26334