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:-2.9735,-.0705,1.0535;-2.1617,.6492,-2.5542;-2.3585,-.3524,-.5013;1.9911,-.5294,.4153;.6561,-.4264,-.3141;2.9067,.6574,.1357;-.264,-1.6034,-.0217;4.2204,.6425,.9131;-1.5894,-1.5543,-.7693;5.1625,-.4985,.5458;6.4918,-.4192,1.2824;-2.5579,.6701,-1.3956;-3.2995,1.7306,-.7267;-3.5703,1.4577,.5583;2.4838,-1.4636,.1289;1.8098,-.5982,1.494;.8306,-.3613,-1.3932;.166,.5094,-.0266;2.3682,1.5796,.3768;3.1216,.706,-.9374;-.4456,-1.6763,1.0557;.2264,-2.5387,-.3062;4.007,.6064,1.9873;4.7382,1.5921,.7422;-2.1976,-2.4278,-.5246;-1.4216,-1.5748,-1.8457;4.692,-1.4616,.7615;5.3429,-.483,-.5339;7.1545,-1.2397,1.0028;7.0147,.5137,1.0616;6.3512,-.467,2.3643;-3.5859,2.6393,-1.2336;-4.1012,2.0757,1.2676; 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 988.8465929522 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 3.860e-05 Time for diagonalization 0.171 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.134 sec Total time needed 0.307 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:-2.9735,-.0705,1.0535;-2.1617,.6492,-2.5542;-2.3585,-.3524,-.5013;1.9911,-.5294,.4153;.6561,-.4264,-.3141;2.9067,.6574,.1357;-.264,-1.6034,-.0217;4.2204,.6426,.9131;-1.5894,-1.5543,-.7693;5.1625,-.4985,.5458;6.4918,-.4192,1.2824;-2.5579,.6701,-1.3956;-3.2995,1.7306,-.7267;-3.5703,1.4577,.5583;2.4838,-1.4636,.1289;1.8098,-.5982,1.494;.8306,-.3613,-1.3932;.166,.5094,-.0266;2.3682,1.5796,.3768;3.1216,.706,-.9374;-.4456,-1.6763,1.0557;.2264,-2.5387,-.3062;4.007,.6064,1.9873;4.7382,1.5921,.7422;-2.1976,-2.4278,-.5246;-1.4216,-1.5748,-1.8457;4.692,-1.4616,.7615;5.3429,-.483,-.5339;7.1545,-1.2397,1.0028;7.0147,.5137,1.0616;6.3512,-.467,2.3643;-3.5859,2.6393,-1.2336;-4.1012,2.0757,1.2676; 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:-2.9735,-.0705,1.0535;-2.1617,.6492,-2.5542;-2.3585,-.3524,-.5013;1.9911,-.5294,.4153;.6561,-.4264,-.3141;2.9067,.6574,.1357;-.264,-1.6034,-.0217;4.2204,.6425,.9131;-1.5894,-1.5543,-.7693;5.1625,-.4985,.5458;6.4918,-.4192,1.2824;-2.5579,.6701,-1.3956;-3.2995,1.7306,-.7267;-3.5703,1.4577,.5583;2.4838,-1.4636,.1289;1.8098,-.5982,1.494;.8306,-.3613,-1.3932;.166,.5094,-.0266;2.3682,1.5796,.3768;3.1216,.706,-.9374;-.4456,-1.6763,1.0557;.2264,-2.5387,-.3062;4.007,.6064,1.9873;4.7382,1.5921,.7422;-2.1976,-2.4278,-.5246;-1.4216,-1.5748,-1.8457;4.692,-1.4616,.7615;5.3429,-.483,-.5339;7.1545,-1.2397,1.0028;7.0147,.5137,1.0616;6.3512,-.467,2.3643;-3.5859,2.6393,-1.2336;-4.1012,2.0757,1.2676; 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 1301 GEPOL Volume 1743.8547 GEPOL Surface-area 949.6693 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.4s -958.86574127 988.84659295 -1947.71233422 -3272.19649581 1324.48416159 -0.02076521 -1914.37640453 955.51066326 2.00351129 58.000301612287 58.000301612287 116.000603224575 -75.343313389303 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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40.7115 40.9297 41.0614 41.2551 41.2695 41.4767 41.6143 41.9249 42.2339 42.3594 42.5689 42.6003 42.6534 42.9232 43.0035 43.1674 43.3119 43.4129 43.7052 43.8200 43.9736 44.2014 44.2752 44.4980 44.7801 44.9637 45.0344 45.1336 45.6374 45.8525 46.2018 46.2745 46.4503 46.5734 46.9993 47.3502 47.5332 47.6273 47.8734 48.2402 48.5297 48.6990 48.9569 49.1621 49.2684 49.5933 49.9771 50.4396 50.6338 51.2617 51.3554 51.5897 51.7342 52.0272 52.5381 52.8598 53.1632 53.6146 54.6872 55.2153 55.4989 56.0908 56.3778 57.0392 57.2949 57.9813 58.1824 58.7435 59.4684 59.6732 59.8454 60.3893 60.5475 60.7730 60.8172 61.2475 61.3118 61.6499 62.0020 62.1096 62.7444 62.9139 63.2766 64.0904 64.2823 65.0312 65.3224 65.9965 66.8768 67.7026 68.0759 68.6035 68.8386 69.2493 69.3992 69.9208 70.2567 70.8066 71.0146 71.4373 71.5901 72.1502 72.3046 72.4025 72.7317 72.7798 72.8880 73.1967 73.2634 73.7920 73.9509 73.9704 74.8622 75.2565 75.4648 75.5121 75.7071 76.0511 76.4198 76.5510 77.0857 77.3005 77.5357 78.2253 78.7681 79.0162 79.1265 79.7055 79.8799 80.0488 80.2974 80.5555 80.7604 81.0103 81.2601 81.3294 81.5957 81.7286 81.9491 82.2594 82.6152 82.8373 82.9627 83.2580 83.5565 83.8072 84.4470 84.5288 84.7619 85.0504 85.3763 85.4479 85.7525 85.8024 86.2079 86.6059 86.7199 86.7789 87.1367 87.3219 87.3466 87.4830 87.5766 87.7601 87.8276 87.9921 88.3791 88.5486 88.8252 89.0532 89.1304 89.4151 89.4964 89.6615 89.8957 90.0129 90.0719 90.2964 90.4529 90.6624 90.7175 90.8583 90.9619 91.0663 91.2991 91.4567 91.5058 91.5627 91.8094 92.2909 92.3781 92.4379 92.7756 93.0656 93.1920 93.3965 93.7569 93.7799 94.2813 94.4592 94.8938 95.2170 95.4627 95.9258 96.1631 96.3895 97.1227 97.2217 97.5332 97.9140 98.2770 98.5190 98.8509 98.9140 99.5334 99.7110 99.8563 100.0475 100.5784 100.6600 101.0276 101.0780 101.2552 101.3932 101.7415 102.2233 102.4933 102.5606 103.0787 103.3700 103.6660 103.7334 104.0871 104.1240 104.5459 104.7775 104.8713 104.9809 105.4665 106.2981 106.3817 106.8217 107.0667 107.2154 107.2955 107.4670 107.6458 107.8866 108.3068 108.4044 108.5289 108.5961 108.8634 109.0194 109.3789 109.7708 109.9894 110.0244 110.2736 110.6033 110.8975 110.9654 111.2401 111.5520 111.6735 112.1093 112.2046 112.2957 112.7418 112.8140 113.1135 113.5629 113.7004 113.9638 114.0694 114.2547 114.3560 114.6240 114.7879 114.9467 114.9911 115.2760 115.3547 115.7239 115.9137 116.1705 116.3107 116.5099 116.7731 116.9341 117.2793 117.3320 117.8680 117.9840 118.2360 118.6875 118.9838 119.0567 119.1234 119.6089 120.0166 120.0753 120.3664 120.5467 120.8693 120.9310 121.1692 121.2985 121.7051 121.9644 122.2018 122.3111 122.5682 122.9326 123.2857 123.6850 123.7271 123.8310 124.2168 124.4874 125.2366 125.7086 126.1733 126.9715 127.2322 127.7360 127.9447 128.0936 128.2543 128.8874 129.3696 129.4381 129.8983 130.2749 130.5504 130.8934 131.0081 131.0729 131.4634 132.0923 132.1200 132.5089 133.4378 134.0150 134.1706 134.5608 134.9104 135.4896 135.8192 136.0209 136.1882 136.5531 136.7945 136.9029 137.4064 137.7314 137.9042 138.1822 138.3726 138.4766 138.6492 139.4939 139.6472 139.9964 140.7807 140.8412 140.9609 141.2929 141.4221 141.7913 142.3244 142.8480 143.2083 143.4041 144.2185 145.0280 145.3970 146.0552 146.0980 146.4334 146.6619 146.9170 147.3362 147.7836 148.3838 148.8241 149.1849 149.3165 149.7047 149.9921 150.2962 150.8197 151.3147 151.8357 152.0326 152.1069 152.7323 153.0354 153.4047 153.4955 153.6376 153.9442 154.2985 154.4675 154.7054 154.7474 155.1855 155.4126 155.9621 156.1323 156.2243 156.7321 157.3109 157.7532 157.8669 158.0799 158.4820 158.9432 159.2256 159.4464 159.8361 160.2923 160.4318 160.8937 161.4304 162.2009 162.5049 164.8902 167.4759 170.9949 177.0103 177.3010 182.4689 186.5287 187.2228 188.7743 189.1422 189.9908 193.5237 195.7480 197.9343 207.0802 244.7579 260.1494 260.4622 552.5730 617.8476 636.3591 637.0587 638.3172 639.3295 640.0253 640.8868 642.4754 642.5817 643.6096 646.0733 895.8446 1199.5243 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 0.113783 -0.546209 -0.080055 -0.121300 -0.104260 -0.114654 -0.121292 -0.138544 -0.098996 -0.078904 -0.285316 0.309256 -0.263357 -0.064661 0.064281 0.060290 0.069954 0.057023 0.071379 0.062077 0.071402 0.081638 0.059257 0.070446 0.130689 0.105215 0.055997 0.056918 0.090234 0.077999 0.078487 0.158688 0.172534 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 15.8862 8.5462 7.0801 6.1213 6.1043 6.1147 6.1213 6.1385 6.0990 6.0789 6.2853 5.6907 6.2634 6.0647 0.9357 0.9397 0.9300 0.9430 0.9286 0.9379 0.9286 0.9184 0.9407 0.9296 0.8693 0.8948 0.9440 0.9431 0.9098 0.9220 0.9215 0.8413 0.8275 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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0.9372 0.9227 1.0082 1.0048 0.9030 1.0053 1.0052 0.9435 1.0092 1.0130 0.9274 1.0231 0.9970 0.9325 1.0056 1.0067 1.0057 0.9939 0.9397 1.0016 0.9990 1.0002 0.9977 0.9946 1.1138 1.7357 0.9692 0.9372 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 -0.012518854 -958.878260123889 36.39654 -36.74121 -0.34467 -3.85988 3.53183 -0.32806 5.12893 -3.11046 2.01847 2.07380 5.27118