Orca 5.0.2 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 S O O O N N C C C C C C C C C C H H H H H H H H H H H H 1 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 228.1835999999999 AuxInfo=1/0/N:11,12,15,16,13,14,7,9,10,8,6,5,4,2,3,1/E:(1,2)(14,15)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:28nSO1O1O1NNCC3C3C3CCC3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;s1;s1;s5;s4s5;s8;s6s9;s7;s7;s9;s10;s13;s14s15;s7;s6;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;/rC:-.9037,-1.1752,-.2159;-.6877,-1.3319,-1.6361;-1.97,-1.9083,.4206;-.0693,2.489,-.0739;-1.0502,.457,.1265;.4748,-1.4753,.6376;-2.4171,1.0458,.1892;.0601,1.2854,-.0048;1.3955,.6508,.0052;1.5856,-.6894,.3514;-3.1101,.7322,1.5053;-3.2591,.716,-1.0347;2.5132,1.4435,-.2631;2.8682,-1.218,.4492;3.7872,.9208,-.1757;3.9597,-.411,.1911;-2.2251,2.1152,.1674;.628,-2.4549,.8633;-2.4537,.9332,2.3522;-3.9817,1.3801,1.6032;-3.4579,-.2963,1.5725;-3.5675,-.3289,-1.0782;-2.7386,.9665,-1.9592;-4.1698,1.3142,-.9994;2.3733,2.4809,-.5351;3.0017,-2.2575,.7216;4.6447,1.5448,-.3865;4.9555,-.8275,.2684; 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 functions 918 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 126 Dim 675 ENuc 1338.8383737233 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR 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 SHARK and LIBINT hybrid scheme 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 7.091e-06 Time for diagonalization 0.153 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.092 sec Total time needed 0.247 sec 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 228.1835999999999 AuxInfo=1/0/N:11,12,15,16,13,14,7,9,10,8,6,5,4,2,3,1/E:(1,2)(14,15)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:28nSO1O1O1NNCC3C3C3CCC3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;s1;s1;s5;s4s5;s8;s6s9;s7;s7;s9;s10;s13;s14s15;s7;s6;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;/rC:-.9037,-1.1752,-.2159;-.6877,-1.3319,-1.6361;-1.97,-1.9083,.4206;-.0693,2.489,-.0739;-1.0502,.457,.1265;.4748,-1.4753,.6376;-2.4171,1.0458,.1892;.0601,1.2854,-.0048;1.3955,.6508,.0052;1.5856,-.6894,.3514;-3.1101,.7322,1.5053;-3.2591,.716,-1.0347;2.5132,1.4435,-.2631;2.8682,-1.218,.4492;3.7872,.9208,-.1757;3.9597,-.411,.1911;-2.2251,2.1152,.1674;.628,-2.4549,.8633;-2.4537,.9332,2.3522;-3.9817,1.3801,1.6032;-3.4579,-.2963,1.5725;-3.5675,-.3289,-1.0782;-2.7386,.9665,-1.9592;-4.1698,1.3142,-.9994;2.3733,2.4809,-.5351;3.0017,-2.2575,.7216;4.6447,1.5448,-.3865;4.9555,-.8275,.2684; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "1-OCTANOL" 228.1835999999999 AuxInfo=1/0/N:11,12,15,16,13,14,7,9,10,8,6,5,4,2,3,1/E:(1,2)(14,15)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:28nSO1O1O1NNCC3C3C3CCC3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;s1;s1;s5;s4s5;s8;s6s9;s7;s7;s9;s10;s13;s14s15;s7;s6;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;/rC:-.9037,-1.1752,-.2159;-.6877,-1.3319,-1.6361;-1.97,-1.9083,.4206;-.0693,2.489,-.0739;-1.0502,.457,.1265;.4748,-1.4753,.6376;-2.4171,1.0458,.1892;.0601,1.2854,-.0048;1.3955,.6508,.0052;1.5856,-.6894,.3514;-3.1101,.7322,1.5053;-3.2591,.716,-1.0347;2.5132,1.4435,-.2631;2.8682,-1.218,.4492;3.7872,.9208,-.1757;3.9597,-.411,.1911;-2.2251,2.1152,.1674;.628,-2.4549,.8633;-2.4537,.9332,2.3522;-3.9817,1.3801,1.6032;-3.4579,-.2963,1.5725;-3.5675,-.3289,-1.0782;-2.7386,.9665,-1.9592;-4.1698,1.3142,-.9994;2.3733,2.4809,-.5351;3.0017,-2.2575,.7216;4.6447,1.5448,-.3865;4.9555,-.8275,.2684; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW 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! ( 0.0s) GEPOL surface points 1568 GEPOL Volume 1522.9341 GEPOL Surface-area 833.4129 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -1121.76743813 1338.83837372 -2460.60581185 -4194.40338802 1733.79757617 -0.02708982 -2239.53501384 1117.76757571 2.00357844 63.000102092130 63.000102092130 126.000204184260 -87.321420344281 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 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57.3629 57.5363 57.6834 57.9556 58.3203 58.7674 59.0195 59.3521 59.7175 59.9542 60.4672 60.9713 61.3336 61.5787 62.0719 62.2899 63.3153 63.4733 63.8554 64.1919 64.5723 64.7417 65.1636 65.3839 65.8013 66.3263 66.3951 66.9022 67.1208 67.3673 68.0520 68.2634 68.6532 68.6644 68.9337 69.1777 69.8290 70.0596 70.2244 70.7235 71.3685 71.8986 72.4475 72.5141 72.9924 73.4889 73.8515 74.0560 74.2643 74.6231 74.8712 75.5813 76.0281 76.2887 76.9808 77.4869 77.6968 77.7584 77.8595 78.5427 78.7210 78.9136 79.0752 79.2640 79.6800 79.7740 80.0487 80.1620 80.7016 80.9833 81.0773 81.4230 81.5853 81.9602 82.1047 82.3565 82.9620 83.1288 83.1849 83.4422 83.6398 83.8509 84.3352 84.3650 84.6621 84.9905 85.1646 85.3590 85.6096 85.7441 85.9323 86.0440 86.2630 86.7131 86.8788 87.1977 87.3498 87.4711 87.8278 87.9037 88.2076 88.2479 88.6066 88.8690 88.9523 89.1604 89.4044 89.5487 89.7989 89.9304 90.2138 90.3225 90.7882 90.9132 91.1166 91.5943 91.8595 92.1594 92.5293 92.7118 93.0474 93.1264 93.6601 93.9542 94.2291 94.4160 94.5342 94.5697 94.8725 95.2600 95.5062 95.6976 95.8671 96.3438 96.6578 96.8780 97.0296 97.0984 97.4208 97.5945 97.9427 98.1111 98.3148 98.6854 98.8002 99.0607 99.4673 99.9546 100.1007 100.5305 100.9929 101.2741 101.3969 101.6873 101.8089 102.7508 102.9850 103.4890 103.5894 104.1828 104.2036 104.4911 105.2111 105.4638 105.5503 106.0760 106.2870 106.5741 106.7945 106.9308 107.1876 107.2348 107.5858 107.6377 108.5037 108.7068 108.8185 109.1582 109.5049 109.6832 110.0710 110.5037 110.7930 110.9249 111.1232 111.4581 111.8687 112.2936 112.6002 112.6477 113.0827 113.4677 113.7079 114.1118 114.2791 114.3967 114.6256 114.9567 115.2182 115.6332 115.8852 116.0326 116.1148 116.3901 116.9774 117.1609 117.4702 117.6456 117.7403 118.0314 118.5981 118.7386 119.1651 119.4818 119.7182 119.8563 120.3589 120.4431 120.5511 120.9743 121.8263 122.0670 122.3421 122.6369 123.0080 123.8369 124.2996 124.7175 125.2654 125.6370 125.6507 126.2347 126.6101 126.8306 128.1589 128.3311 128.5625 129.4354 129.6397 129.7330 130.0648 130.3231 130.9666 131.4073 131.4713 131.9368 132.1609 132.3439 132.5660 133.0209 133.3631 134.0769 134.5106 134.9700 135.0555 135.8553 136.1433 136.9236 137.4573 138.1866 138.3311 138.7008 138.9328 140.0053 140.3614 140.7581 141.1886 141.5714 141.9222 142.1088 142.1627 142.4288 142.7406 142.7987 143.2093 143.2320 143.8126 143.8955 144.5561 144.7451 144.9921 145.0532 145.7318 146.0937 146.2905 146.3679 146.7981 147.0421 147.3086 148.0307 148.3163 148.3526 148.8231 148.9711 149.1002 149.2525 149.3857 149.6490 150.4703 151.2937 151.8408 152.0459 152.7845 152.9287 153.0727 153.3227 153.5975 154.2681 154.3357 154.5791 154.7488 155.1162 155.3259 155.9673 156.2349 156.5207 157.4245 157.5711 158.0911 159.2283 159.6092 159.7253 160.7522 161.4065 162.4404 164.7466 165.0411 167.9762 168.9167 170.0024 170.8125 172.3588 174.8341 175.0234 176.6677 176.8258 177.2060 178.4430 179.9172 182.0038 184.2592 185.0660 185.3086 186.0199 186.5794 188.3415 189.9126 190.9570 191.9024 193.3890 195.9862 196.3905 199.1299 210.8974 213.0950 215.4590 258.0011 264.3133 275.0337 619.5893 622.9330 632.2528 633.5993 635.0930 635.5307 636.5433 641.5101 645.8501 649.2569 657.4495 894.1652 898.8324 1191.1994 1199.2460 1200.4620 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 S O O O N N C C C C C C C C C C H H H H H H H H H H H H 0.841845 -0.467420 -0.476971 -0.454993 -0.084378 -0.149825 0.032772 0.388949 -0.079195 0.061105 -0.259707 -0.273004 -0.115200 -0.174150 -0.181263 -0.087979 0.083300 0.179117 0.099556 0.100303 0.094620 0.094552 0.110832 0.100467 0.145079 0.149251 0.160127 0.162206 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 S O O O N N C C C C C C C C C C H H H H H H H H H H H H 15.1582 8.4674 8.4770 8.4550 7.0844 7.1498 5.9672 5.6111 6.0792 5.9389 6.2597 6.2730 6.1152 6.1741 6.1813 6.0880 0.9167 0.8209 0.9004 0.8997 0.9054 0.9054 0.8892 0.8995 0.8549 0.8507 0.8399 0.8378 16.0000 8.0000 8.0000 8.0000 7.0000 7.0000 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 0.8418 -0.4674 -0.4770 -0.4550 -0.0844 -0.1498 0.0328 0.3889 -0.0792 0.0611 -0.2597 -0.2730 -0.1152 -0.1741 -0.1813 -0.0880 0.0833 0.1791 0.0996 0.1003 0.0946 0.0946 0.1108 0.1005 0.1451 0.1493 0.1601 0.1622 5.9970 2.0089 2.0040 2.0635 3.1054 3.1654 3.8596 4.1524 3.6636 4.0083 3.9310 3.9163 3.9758 3.9025 3.9379 3.9118 1.0374 1.0180 1.0067 1.0029 1.0102 1.0139 1.0058 1.0044 1.0200 1.0047 0.9919 0.9875 5.9970 2.0089 2.0040 2.0635 3.1054 3.1654 3.8596 4.1524 3.6636 4.0083 3.9310 3.9163 3.9758 3.9025 3.9379 3.9118 1.0374 1.0180 1.0067 1.0029 1.0102 1.0139 1.0058 1.0044 1.0200 1.0047 0.9919 0.9875 -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 1.8708 1.8668 0.9823 1.0530 1.9154 0.8360 1.2024 1.0791 0.9375 0.9563 0.9604 0.9913 0.9671 1.3461 1.3498 1.3689 0.9937 0.9891 0.9821 0.9743 0.9939 0.9852 1.4856 0.9615 1.4584 0.9672 1.3732 0.9847 0.9735 0 1 0 2 0 4 0 5 3 7 4 6 4 7 5 9 5 17 6 10 6 11 6 16 7 8 8 9 8 12 9 13 10 18 10 19 10 20 11 21 11 22 11 23 12 14 12 24 13 15 13 25 14 15 14 26 15 27 -0.013858349 -1121.781296474931 -6.62174 8.01849 1.39675 4.56705 -5.28669 -0.71964 2.40595 -1.42306 0.98289 1.85334 4.71082