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:-1.4803,.8068,1.1356;-2.3079,-.0129,-2.4461;-1.8344,-.1631,-.2081;2.0512,-2.1936,-.6626;.6064,-1.8095,-.9756;2.6785,-1.4521,.5183;-.3705,-2.135,.1466;2.6423,.0663,.3927;-1.7792,-1.6097,-.0934;3.3428,.7857,1.5382;3.2492,2.2996,1.4213;-2.0619,.5267,-1.3748;-1.9586,1.9525,-1.0958;-1.6533,2.2213,.1822;2.6586,-2.0122,-1.5548;2.1076,-3.271,-.4763;.2886,-2.329,-1.8843;.5621,-.7437,-1.2157;3.7189,-1.7787,.6153;2.1926,-1.7488,1.4534;-.0037,-1.7518,1.1038;-.4423,-3.2192,.2717;1.6046,.4126,.351;3.0987,.3653,-.5582;-2.4468,-1.9275,.7101;-2.1893,-2.0074,-1.0213;2.9027,.4669,2.4885;4.3942,.4834,1.5748;3.7476,2.8013,2.2523;3.7104,2.6579,.4985;2.2084,2.6314,1.4156;-2.1109,2.6991,-1.8606;-1.5179,3.1892,.6429; 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 1049.3224886546 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 5.684e-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 0.128 sec Total time needed 0.298 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:-1.4803,.8068,1.1356;-2.3079,-.0129,-2.4461;-1.8344,-.1631,-.2081;2.0512,-2.1936,-.6626;.6064,-1.8095,-.9756;2.6785,-1.4521,.5183;-.3705,-2.135,.1466;2.6423,.0663,.3927;-1.7792,-1.6097,-.0934;3.3428,.7857,1.5382;3.2492,2.2996,1.4213;-2.0619,.5267,-1.3748;-1.9586,1.9525,-1.0958;-1.6533,2.2213,.1822;2.6586,-2.0122,-1.5548;2.1076,-3.271,-.4763;.2886,-2.329,-1.8843;.5621,-.7437,-1.2157;3.7189,-1.7787,.6153;2.1926,-1.7488,1.4534;-.0037,-1.7518,1.1038;-.4423,-3.2192,.2717;1.6046,.4126,.351;3.0987,.3653,-.5582;-2.4468,-1.9275,.7101;-2.1893,-2.0074,-1.0213;2.9027,.4669,2.4885;4.3942,.4834,1.5748;3.7476,2.8013,2.2523;3.7104,2.6579,.4985;2.2084,2.6314,1.4156;-2.1109,2.6991,-1.8606;-1.5179,3.1892,.6429; 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:-1.4803,.8068,1.1356;-2.3079,-.0129,-2.4461;-1.8344,-.1631,-.2081;2.0512,-2.1936,-.6626;.6064,-1.8095,-.9756;2.6785,-1.4521,.5183;-.3705,-2.135,.1466;2.6423,.0663,.3927;-1.7792,-1.6097,-.0934;3.3428,.7857,1.5382;3.2492,2.2996,1.4213;-2.0619,.5267,-1.3748;-1.9586,1.9525,-1.0958;-1.6533,2.2213,.1822;2.6586,-2.0122,-1.5548;2.1076,-3.271,-.4763;.2886,-2.329,-1.8843;.5621,-.7437,-1.2157;3.7189,-1.7787,.6153;2.1926,-1.7488,1.4534;-.0037,-1.7518,1.1038;-.4423,-3.2192,.2717;1.6046,.4126,.351;3.0987,.3653,-.5582;-2.4468,-1.9275,.7101;-2.1893,-2.0074,-1.0213;2.9027,.4669,2.4885;4.3942,.4834,1.5748;3.7476,2.8013,2.2523;3.7104,2.6579,.4985;2.2084,2.6314,1.4156;-2.1109,2.6991,-1.8606;-1.5179,3.1892,.6429; 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! ( 0.4s) GEPOL surface points 1435 GEPOL Volume 1767.7817 GEPOL Surface-area 901.7727 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.6s -958.86398500 1049.32248865 -2008.18647365 -3392.99473892 1384.80826527 -0.02046314 -1914.37339877 955.50941377 2.00351077 57.999682514956 57.999682514956 115.999365029912 -75.345950054875 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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14.5662 14.5758 14.7779 14.8438 14.8896 14.9970 15.1187 15.2599 15.3029 15.3830 15.4944 15.5405 15.6501 15.7647 15.8294 16.0607 16.2286 16.4046 16.7604 16.9004 17.2422 17.4275 17.5481 17.9036 18.1805 18.3329 18.4719 18.7194 18.9300 19.0442 19.2221 19.6617 19.8526 20.1147 20.4122 20.5280 20.7522 20.9308 21.0020 21.4384 21.8357 22.0422 22.4427 22.8606 22.9977 23.3968 23.5005 23.6217 23.7351 23.8750 24.1792 24.6681 24.6937 24.8023 25.5270 25.7897 26.0243 26.1387 26.3043 26.4636 26.7682 26.8883 27.3528 27.4981 27.6880 27.9213 28.0516 28.4322 28.6497 28.8273 28.9291 29.1900 29.4160 29.6124 30.3366 30.3811 30.7628 30.8751 30.9608 31.2052 31.2728 31.5828 31.7976 31.9070 32.3118 32.4569 32.5362 32.7438 32.9347 33.1026 33.3183 33.4567 33.5923 33.8423 34.0740 34.1075 34.3504 34.4738 34.6379 34.7358 34.9828 35.5386 35.6531 35.8892 36.1922 36.4020 36.4985 36.9783 37.1436 37.2735 37.4253 37.6578 37.8266 38.2107 38.3221 38.5428 38.6678 38.7513 39.1079 39.3436 39.4603 40.2436 40.4510 40.6495 40.6821 40.9171 41.2397 41.3763 41.4604 41.6067 42.0178 42.1536 42.2959 42.3843 42.4248 42.7142 42.7862 43.0429 43.1265 43.2449 43.4979 43.6750 43.9169 43.9543 44.2179 44.3080 44.5640 44.6380 44.8378 45.0193 45.0837 45.6347 45.7983 45.9290 46.4210 46.5936 46.6847 47.1100 47.3237 47.5439 47.6016 47.7863 47.9319 48.1714 48.5929 48.8941 48.9908 49.5483 49.6811 49.9040 50.3383 50.4853 51.0620 51.2597 51.6633 51.8044 52.2515 52.3975 52.7404 53.0112 53.3373 54.0789 54.5954 55.0117 55.1995 56.0281 56.2719 56.7183 57.4661 57.7087 58.1928 58.3594 59.2327 59.3827 59.9335 59.9682 60.2002 60.5492 60.8267 61.0987 61.2323 61.9170 62.0207 62.3122 62.4985 62.8460 63.5495 64.1130 64.2894 64.6809 65.7754 66.0361 66.4631 66.8669 67.6745 67.9814 68.2936 68.9280 69.1994 69.7415 69.9385 70.6890 71.0601 71.2882 71.4030 72.0393 72.0609 72.2383 72.3813 72.5969 72.7124 72.9733 73.0471 73.2819 73.8137 74.0636 74.2496 74.8947 75.1857 75.7248 75.9813 76.1637 76.5280 76.7758 77.0319 77.3142 77.6372 77.9679 78.2009 78.6588 79.0764 79.4104 79.8126 80.0156 80.2814 80.6580 80.8031 81.0247 81.2404 81.3163 81.4207 81.6257 81.9269 82.2028 82.5562 82.8078 82.9378 83.0590 83.5939 83.8493 84.2410 84.4731 84.7102 84.8436 84.9756 85.2224 85.5861 85.8141 85.8744 86.4373 86.6442 86.7738 86.9584 86.9962 87.2212 87.4449 87.5452 87.7764 87.8402 87.9067 88.2786 88.4796 88.6166 88.9262 89.2365 89.3475 89.5115 89.6941 89.7468 89.8314 89.9525 90.2374 90.3443 90.4716 90.6053 90.8420 90.8679 91.1168 91.3569 91.5233 91.7080 91.9150 92.0399 92.4003 92.7174 93.0563 93.1200 93.3008 93.5806 93.7565 93.8469 94.1825 94.3983 94.6418 94.9265 95.1435 95.3568 95.9224 96.3033 96.4569 96.7063 97.1729 97.4473 97.5755 98.0142 98.0537 98.8416 98.9731 99.0249 99.5579 99.8043 100.0128 100.2135 100.5828 100.7842 100.8261 101.0669 101.8339 101.9697 102.0682 102.2047 102.5843 102.9741 103.2028 103.3270 103.5565 104.0481 104.1624 104.2689 104.4902 104.8191 104.8416 105.1179 105.3501 105.7889 106.1158 106.3484 107.0077 107.2499 107.3649 107.6631 108.0172 108.1307 108.2728 108.6258 108.6505 108.9107 109.1761 109.3899 109.5808 109.9195 109.9295 110.2509 110.4462 110.4802 110.8768 111.0730 111.4071 111.8207 112.0507 112.1483 112.2679 112.5568 112.8807 113.0718 113.1717 113.4259 113.6872 113.9248 114.1781 114.3345 114.3539 114.5848 114.6267 114.9370 115.0376 115.2830 115.3253 115.5949 115.9024 116.3307 116.5508 116.6455 117.0068 117.3546 117.8699 118.0825 118.2686 118.6096 118.6504 119.0374 119.2137 119.4927 119.6010 120.0849 120.2217 120.3162 120.5242 120.9209 121.1536 121.3700 121.5609 121.8290 121.9500 122.2985 122.4603 122.8420 123.0381 123.1882 123.6249 123.7733 124.0887 124.5130 124.7929 124.8590 125.3845 125.8038 126.6641 127.0198 127.1847 127.6895 127.9247 128.4570 129.2246 129.3253 129.6746 129.9140 130.3712 130.5679 130.7177 130.9876 131.3716 131.5237 131.8555 132.1315 132.7338 132.9254 133.5282 133.8435 134.2447 134.5705 135.0389 135.1948 135.7039 136.0334 136.4248 136.7446 136.8850 137.1099 137.3131 137.4996 137.8732 138.2627 138.5809 138.7609 139.1257 139.4903 139.7376 140.0195 140.4354 140.5829 141.0851 141.4230 141.5679 142.1231 142.3066 142.7279 142.9329 143.2236 143.7943 144.9617 145.2828 145.5301 146.2708 146.4685 146.8027 147.1445 147.3890 148.1932 148.4564 148.6846 148.9480 149.5057 149.6255 150.0716 150.1942 151.1955 151.5069 151.7006 152.2523 152.4184 153.0861 153.2184 153.2847 153.6216 153.9491 154.1019 154.3251 154.5044 154.8719 155.0566 155.2639 155.3839 155.8017 156.2513 156.5379 156.9610 157.4706 157.5792 157.8466 158.4552 158.7428 159.0188 159.2337 159.6232 159.9004 160.4470 160.8494 161.4861 162.0081 162.0767 162.7223 165.5984 167.7075 171.0495 177.0875 177.3455 182.4522 186.8343 187.5240 188.8472 189.1207 190.7942 193.5949 195.7699 197.9025 207.1188 245.6215 260.3100 260.5847 552.8901 618.1524 636.5914 637.3352 639.0642 639.5894 641.1669 641.9620 643.0473 643.3743 643.7397 646.1596 895.8787 1199.5953 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 0.106306 -0.543742 -0.067748 -0.159144 -0.121563 -0.129932 -0.140195 -0.093552 -0.085606 -0.087501 -0.269112 0.298429 -0.255849 -0.063051 0.077109 0.074417 0.088367 0.068176 0.075424 0.064184 0.073022 0.086408 0.024065 0.067899 0.130446 0.101144 0.053486 0.057922 0.090791 0.078032 0.069458 0.158912 0.172995 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 15.8937 8.5437 7.0677 6.1591 6.1216 6.1299 6.1402 6.0936 6.0856 6.0875 6.2691 5.7016 6.2558 6.0631 0.9229 0.9256 0.9116 0.9318 0.9246 0.9358 0.9270 0.9136 0.9759 0.9321 0.8696 0.8989 0.9465 0.9421 0.9092 0.9220 0.9305 0.8411 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 1.0000 1.0000 0.1063 -0.5437 -0.0677 -0.1591 -0.1216 -0.1299 -0.1402 -0.0936 -0.0856 -0.0875 -0.2691 0.2984 -0.2558 -0.0631 0.0771 0.0744 0.0884 0.0682 0.0754 0.0642 0.0730 0.0864 0.0241 0.0679 0.1304 0.1011 0.0535 0.0579 0.0908 0.0780 0.0695 0.1589 0.1730 2.5389 1.9686 3.0659 3.9274 3.8362 3.8566 3.8564 3.8554 3.8226 3.8794 3.9429 4.2173 3.9078 3.9723 1.0068 1.0089 1.0131 1.0062 1.0115 1.0050 1.0062 1.0201 1.0140 1.0119 1.0005 1.0298 1.0069 1.0090 1.0050 1.0015 1.0034 0.9991 0.9846 2.5389 1.9686 3.0659 3.9274 3.8362 3.8566 3.8564 3.8554 3.8226 3.8794 3.9429 4.2173 3.9078 3.9723 1.0068 1.0089 1.0131 1.0062 1.0115 1.0050 1.0062 1.0201 1.0140 1.0119 1.0005 1.0298 1.0069 1.0090 1.0050 1.0015 1.0034 0.9991 0.9846 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 1.0027 1.2302 1.8284 0.8598 1.1761 0.9310 0.9365 1.0144 1.0142 0.9021 1.0004 1.0074 0.9211 1.0033 1.0111 0.9294 1.0232 0.9942 0.9417 1.0033 1.0027 1.0054 0.9911 0.9400 1.0023 1.0055 1.0008 0.9955 0.9953 1.1143 1.7288 0.9690 0.9394 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 -0.014731736 -958.878716732473 23.33286 -22.71569 0.61717 -4.96464 5.39308 0.42844 4.50887 -2.56799 1.94088 2.08122 5.29004