Orca 5.0.4 RELEASE 1 2 3 4 5 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 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 S S P O O 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 1 1 2 3 3 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 5 255.25316099999992 AuxInfo=1/0/N:12,13,14,9,10,11,8,7,5,6,4,3,2,1/E:(1,2)(4,5)(9,10)/CRV:11.4,12.1/rA:33nSSS1P4OOCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s4;s1;s2s7;s5;s6;s2;s9;s10;s11;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:-.588,.0696,-1.7451;-3.0835,-1.5038,-.0727;.6902,2.171,.6138;.8612,.4879,-.3156;.8571,-.8222,.5993;2.194,.2585,-1.1743;-2.0551,.8679,-1.0132;-2.5837,.2102,.2425;1.4573,-.8492,1.9089;2.6747,1.2674,-2.0851;-3.4443,-2.0461,1.6227;2.9647,-.7797,1.8656;3.8498,2.007,-1.4957;-2.2108,-2.2589,2.479;-2.7996,.8554,-1.8113;-1.8117,1.9113,-.8116;-3.4469,.7871,.5837;-1.836,.2462,1.0357;1.0436,-.0389,2.5131;1.1268,-1.7924,2.3421;2.959,.737,-2.9934;1.8734,1.9619,-2.3506;-4.1298,-1.3344,2.0873;-3.9951,-2.9818,1.511;3.3242,.1871,1.5128;3.3517,-.9233,2.875;3.3852,-1.5618,1.2336;3.5639,2.5619,-.603;4.663,1.3275,-1.2398;4.2287,2.7211,-2.2272;-1.5372,-2.9848,2.0247;-1.6584,-1.3327,2.6376;-2.4976,-2.6362,3.4626; 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 903 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 146 Dim 744 ENuc 1564.8373771674 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 1.810e-04 Time for diagonalization 0.213 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.155 sec Total time needed 0.371 sec 16 16 16 15 8 8 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 1 255.25316099999992 AuxInfo=1/0/N:12,13,14,9,10,11,8,7,5,6,4,3,2,1/E:(1,2)(4,5)(9,10)/CRV:11.4,12.1/rA:33nSSS1P4OOCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s4;s1;s2s7;s5;s6;s2;s9;s10;s11;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:-.588,.0696,-1.7451;-3.0835,-1.5038,-.0727;.6902,2.171,.6138;.8612,.4879,-.3156;.8571,-.8222,.5993;2.194,.2585,-1.1743;-2.0551,.8679,-1.0132;-2.5837,.2102,.2425;1.4573,-.8492,1.9089;2.6747,1.2674,-2.0851;-3.4443,-2.0461,1.6227;2.9647,-.7797,1.8656;3.8498,2.007,-1.4957;-2.2108,-2.2589,2.479;-2.7996,.8554,-1.8113;-1.8117,1.9113,-.8116;-3.4469,.7871,.5837;-1.836,.2462,1.0357;1.0436,-.0389,2.5131;1.1268,-1.7924,2.3421;2.959,.737,-2.9934;1.8734,1.9619,-2.3506;-4.1298,-1.3344,2.0873;-3.9951,-2.9818,1.511;3.3242,.1871,1.5128;3.3517,-.9233,2.875;3.3852,-1.5618,1.2336;3.5639,2.5619,-.603;4.663,1.3275,-1.2398;4.2287,2.7211,-2.2272;-1.5371,-2.9848,2.0247;-1.6584,-1.3327,2.6376;-2.4976,-2.6362,3.4626; 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" 255.25316099999992 AuxInfo=1/0/N:12,13,14,9,10,11,8,7,5,6,4,3,2,1/E:(1,2)(4,5)(9,10)/CRV:11.4,12.1/rA:33nSSS1P4OOCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s4;s1;s2s7;s5;s6;s2;s9;s10;s11;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:-.588,.0696,-1.7451;-3.0835,-1.5038,-.0727;.6902,2.171,.6138;.8612,.4879,-.3156;.8571,-.8222,.5993;2.194,.2585,-1.1743;-2.0551,.8679,-1.0132;-2.5837,.2102,.2425;1.4573,-.8492,1.9089;2.6747,1.2674,-2.0851;-3.4443,-2.0461,1.6227;2.9647,-.7797,1.8656;3.8498,2.007,-1.4957;-2.2108,-2.2589,2.479;-2.7996,.8554,-1.8113;-1.8117,1.9113,-.8116;-3.4469,.7871,.5837;-1.836,.2462,1.0357;1.0436,-.0389,2.5131;1.1268,-1.7924,2.3421;2.959,.737,-2.9934;1.8734,1.9619,-2.3506;-4.1298,-1.3344,2.0873;-3.9951,-2.9818,1.511;3.3242,.1871,1.5128;3.3517,-.9233,2.875;3.3852,-1.5618,1.2336;3.5639,2.5619,-.603;4.663,1.3275,-1.2398;4.2287,2.7211,-2.2272;-1.5372,-2.9848,2.0247;-1.6584,-1.3327,2.6376;-2.4976,-2.6362,3.4626; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S P O C H 2.4900 2.1200 1.6280 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 1898 GEPOL Volume 2120.1711 GEPOL Surface-area 1111.6159 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -2002.88275259 1564.83737717 -3567.72012976 -5873.50400311 2305.78387336 -0.01773177 -4000.74717721 1997.86442463 2.00251185 73.000073783053 73.000073783053 146.000147566105 -120.684167353514 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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25.1918 25.3089 25.5471 25.7496 26.2581 26.3445 26.4765 26.7313 27.0308 27.2318 27.4928 27.6276 27.8398 28.0995 28.2529 28.3476 28.5247 28.5729 28.8464 28.9917 29.1842 29.4360 29.5002 30.0169 30.1848 30.3112 30.5484 30.8404 31.0382 31.1783 31.3182 31.4590 31.8150 31.9694 32.1755 32.3090 32.5697 32.7766 32.9857 33.0797 33.2563 33.3979 33.6283 33.7424 33.9057 34.0392 34.1309 34.5949 34.7126 34.9339 35.1599 35.3447 35.4813 35.8675 36.0324 36.3456 36.4780 36.7747 37.2906 37.5121 37.8105 38.1008 38.5355 38.7285 39.1492 39.5719 39.6006 39.8570 39.9857 40.2856 40.3212 40.4450 40.8097 40.8684 41.0444 41.3623 41.4396 41.5863 41.6446 41.9048 41.9292 42.1034 42.2470 42.3598 42.5513 42.6865 42.8260 42.9312 43.1074 43.1952 43.3486 43.4908 43.8069 43.8435 44.1479 44.2963 44.3932 44.5084 44.5746 44.8987 44.9387 44.9871 45.2944 45.4620 45.6333 45.7339 45.8748 46.0022 46.2018 46.3701 46.4979 46.8510 46.9977 47.1710 47.2842 47.7690 47.8633 47.9561 48.1778 48.2138 48.6545 48.8046 49.0243 49.2357 49.7152 49.9183 50.2027 50.5365 50.8126 50.9530 51.2881 51.6296 51.9761 52.6503 52.6993 52.9045 53.1576 53.5466 53.6071 53.9758 54.1336 54.4940 54.7470 55.2733 55.5410 55.6610 56.3491 56.4465 57.0126 57.1293 57.3079 57.6994 57.9266 58.2775 58.5768 58.9788 59.2009 59.4412 59.6372 59.7235 59.7867 59.9742 60.3754 60.7011 61.1010 61.3163 61.8077 62.4226 63.0600 63.1589 64.0065 64.2596 64.5244 65.1538 65.5320 65.9788 66.6871 66.7407 67.0996 67.2089 67.9418 68.1165 68.7025 69.0697 69.6067 70.1262 70.3269 70.6539 70.9842 71.0382 71.3883 71.8449 72.1806 72.2928 72.5510 72.7683 72.8778 73.3967 73.5712 73.7338 73.8648 74.0515 74.2159 74.5476 74.7469 74.9615 75.2828 75.3688 76.0589 76.5407 77.2436 77.4555 77.6450 77.7357 78.4980 78.6331 79.2369 79.3549 79.8226 80.2154 80.6308 80.8817 81.0736 81.2467 81.4314 81.5569 81.8004 82.3516 82.4384 82.5722 82.9318 83.0742 83.2678 83.6200 84.0474 84.1735 84.2024 84.5668 84.8574 85.1681 85.4228 85.6012 85.8061 86.0467 86.1313 86.2423 86.4559 86.5536 86.8746 87.0408 87.1075 87.3570 87.4982 87.7184 87.9725 88.1492 88.3843 88.5351 88.8299 88.9376 89.2218 89.5557 89.6344 89.7896 90.0007 90.1364 90.3309 90.7411 90.9062 91.1033 91.3598 91.5079 92.0797 92.5262 92.8624 93.1980 93.6390 93.8976 94.0960 94.2639 94.7957 94.8170 94.9142 95.4145 97.1301 97.3259 97.5425 97.6921 97.8830 98.0421 98.2546 98.8690 98.9971 99.2405 99.4052 100.1759 100.3002 100.5287 100.6583 100.7023 100.9278 101.2280 101.3631 101.5384 101.6492 101.7975 102.1705 102.2772 102.4137 102.8023 102.8324 103.3910 103.5479 104.0125 104.4197 104.5721 105.2293 105.4512 105.5330 105.8202 106.0355 106.3251 106.4584 107.0079 107.1454 107.5052 107.5708 107.6218 107.9704 108.1042 108.7601 108.8804 109.0061 109.4278 110.0942 110.1905 110.2872 110.5171 110.9288 110.9951 111.1949 111.4877 111.7532 111.9716 112.2801 112.5780 112.8071 112.9424 113.0221 113.2701 113.5377 113.6983 113.8484 114.0564 114.1866 114.4488 114.6296 114.8696 115.0177 115.3742 115.7176 115.9350 116.2238 116.4479 116.8270 117.5701 117.6832 118.2612 118.3215 118.8011 118.9316 119.1793 119.3978 119.7568 119.9131 120.1509 120.3304 121.3027 121.3976 121.6979 121.9137 122.0046 122.3285 122.5948 122.9705 123.1649 123.3871 124.0685 124.5854 126.5075 126.8918 127.2030 127.3517 127.4843 127.9057 128.1167 128.3992 128.8792 129.4538 129.5820 129.9347 130.3995 130.7634 131.3482 132.6179 133.1805 133.3346 133.5597 133.9952 134.2257 134.6446 134.7280 134.7925 134.9684 135.1882 135.6287 136.2005 136.4453 136.5423 136.9516 137.2030 138.1824 138.3048 138.7656 139.3965 139.5312 141.6111 142.2848 142.5295 143.1133 143.4009 143.7840 143.9605 144.1242 144.7574 144.9221 145.4828 145.9622 147.2797 147.4608 147.6082 148.1123 148.2504 148.3409 148.3627 148.4610 148.6544 148.8997 149.1199 149.4200 149.9651 150.0571 150.2878 150.4884 150.6595 150.7321 150.9752 151.1688 151.7461 152.2366 152.5574 152.6320 153.1024 153.4801 153.8213 154.1662 154.5100 155.3419 155.8453 156.0185 156.5099 156.6982 156.7244 156.9807 157.5322 157.8077 158.1286 158.2906 158.9211 159.9550 161.3684 162.2669 163.0384 166.9287 167.1356 168.2158 169.3611 171.5658 173.5161 179.4360 182.2401 183.5324 184.5912 185.9480 187.2289 187.6403 187.9335 188.1825 188.6007 189.0814 189.7475 189.7840 190.0321 190.2348 190.9026 191.3945 191.7962 192.4901 193.2486 195.0765 196.8102 197.7009 199.8493 200.0501 201.6693 211.2397 219.0611 230.8809 247.1032 247.9676 248.2944 249.0224 256.2380 256.4999 259.3062 261.2763 262.9064 433.0612 521.9996 529.7390 538.7383 632.5804 634.3806 636.2372 636.5887 636.8045 646.3076 646.4803 646.8456 1203.2280 1204.0761 -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 S S P O O 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 -0.157431 -0.168984 -0.459948 0.647726 -0.342562 -0.360126 -0.116214 -0.121868 0.029286 0.044534 -0.089828 -0.239170 -0.248287 -0.260301 0.132288 0.128930 0.122235 0.070974 0.096200 0.107426 0.108321 0.084050 0.091785 0.105126 0.076071 0.098451 0.092185 0.078051 0.090625 0.098314 0.083550 0.079477 0.099112 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 S S P O O 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 16.1574 16.1690 16.4599 14.3523 8.3426 8.3601 6.1162 6.1219 5.9707 5.9555 6.0898 6.2392 6.2483 6.2603 0.8677 0.8711 0.8778 0.9290 0.9038 0.8926 0.8917 0.9159 0.9082 0.8949 0.9239 0.9015 0.9078 0.9219 0.9094 0.9017 0.9164 0.9205 0.9009 16.0000 16.0000 16.0000 15.0000 8.0000 8.0000 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 -0.1574 -0.1690 -0.4599 0.6477 -0.3426 -0.3601 -0.1162 -0.1219 0.0293 0.0445 -0.0898 -0.2392 -0.2483 -0.2603 0.1323 0.1289 0.1222 0.0710 0.0962 0.1074 0.1083 0.0841 0.0918 0.1051 0.0761 0.0985 0.0922 0.0781 0.0906 0.0983 0.0836 0.0795 0.0991 2.3065 2.1800 1.9766 5.4101 2.0824 2.0853 3.8713 4.0006 3.8444 3.8542 3.9515 3.9321 3.9299 3.9201 1.0114 1.0303 1.0057 1.0206 1.0082 0.9856 0.9941 1.0129 1.0088 1.0004 1.0139 1.0088 1.0061 1.0185 1.0025 1.0098 1.0115 0.9992 1.0066 2.3065 2.1800 1.9766 5.4101 2.0824 2.0853 3.8713 4.0006 3.8444 3.8542 3.9515 3.9321 3.9299 3.9201 1.0114 1.0303 1.0057 1.0206 1.0082 0.9856 0.9941 1.0129 1.0088 1.0004 1.0139 1.0088 1.0061 1.0185 1.0025 1.0098 1.0115 0.9992 1.0066 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 1.1662 0.9555 1.0577 1.0247 1.7496 1.1807 1.1595 0.8618 0.8459 0.9603 0.9662 0.9849 0.9822 0.9762 0.9680 0.9881 0.9735 0.9709 0.9774 0.9834 0.9434 0.9929 0.9801 0.9831 0.9866 0.9889 0.9833 0.9899 0.9865 0.9913 0.9873 0.9862 0 3 0 6 1 7 1 10 2 3 3 4 3 5 4 8 5 9 6 7 6 14 6 15 7 16 7 17 8 11 8 18 8 19 9 12 9 20 9 21 10 13 10 22 10 23 11 24 11 25 11 26 12 27 12 28 12 29 13 30 13 31 13 32 -0.016178370 -2002.898930957942 5.20372 -4.99616 0.20756 -3.13103 3.18190 0.05087 11.56940 -10.88118 0.68822 0.72064 1.83171