Orca 5.0.4 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 P O O O O O N C C C C C C C C H H H H H H H H H H H H H H H H 1 2 2 2 2 2 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 221.0630609999999 AuxInfo=1/0/N:11,12,13,14,15,9,8,10,7,6,5,3,4,2,1/E:(2,3)(4,5)(12,13)/CRV:6.3,7.3,8.3,10.1,11.1,15.4/rA:31nP4OOOO1O1NC3C3C3CCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s2;s8;s6s7s9;s8;s7;s7;s3;s4;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:-2.1419,.2846,-.0006;-.9489,-.6005,-.6375;-3.3665,-.7013,-.1769;-1.9562,.1912,1.5705;-2.2463,1.6439,-.5661;2.6393,.8149,1.7036;3.4716,-.2918,-.0807;.3637,-.1496,-.6073;1.0923,-.4186,.4719;2.4689,.081,.7335;.7782,.5526,-1.8495;4.7996,.2478,.124;3.3877,-1.3455,-1.0676;-3.895,-1.0063,-1.4732;-1.5236,1.312,2.3528;.6321,-.9279,1.3117;.703,-.1176,-2.7087;.1223,1.4027,-2.0453;1.7981,.9227,-1.7915;5.2977,.3457,-.8406;4.7582,1.2307,.5846;5.4061,-.4071,.7549;2.4365,-1.866,-1.0167;3.5194,-.9559,-2.0788;4.1755,-2.0793,-.8854;-4.7844,-1.6101,-1.3123;-3.1808,-1.579,-2.0654;-4.1732,-.1007,-2.0125;-.4752,1.5436,2.164;-1.64,1.0213,3.394;-2.1336,2.1939,2.161; 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 913 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 126 Dim 700 ENuc 1256.5734742900 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 6.704e-05 Time for diagonalization 0.182 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.153 sec Total time needed 0.337 sec 15 8 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 221.0630609999999 AuxInfo=1/0/N:11,12,13,14,15,9,8,10,7,6,5,3,4,2,1/E:(2,3)(4,5)(12,13)/CRV:6.3,7.3,8.3,10.1,11.1,15.4/rA:31nP4OOOO1O1NC3C3C3CCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s2;s8;s6s7s9;s8;s7;s7;s3;s4;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:-2.1419,.2846,-.0006;-.9489,-.6005,-.6375;-3.3665,-.7013,-.1769;-1.9562,.1912,1.5705;-2.2463,1.6439,-.5661;2.6392,.8149,1.7036;3.4716,-.2918,-.0807;.3637,-.1496,-.6073;1.0923,-.4186,.4719;2.4689,.081,.7335;.7782,.5526,-1.8495;4.7996,.2478,.124;3.3877,-1.3455,-1.0676;-3.895,-1.0063,-1.4732;-1.5236,1.312,2.3528;.6321,-.9279,1.3117;.703,-.1176,-2.7087;.1223,1.4027,-2.0453;1.7981,.9227,-1.7915;5.2977,.3457,-.8405;4.7582,1.2307,.5846;5.4061,-.4071,.7549;2.4365,-1.866,-1.0167;3.5194,-.9559,-2.0788;4.1755,-2.0793,-.8854;-4.7844,-1.6101,-1.3123;-3.1809,-1.579,-2.0654;-4.1732,-.1007,-2.0125;-.4752,1.5436,2.164;-1.64,1.0213,3.394;-2.1336,2.1939,2.161; 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" 221.0630609999999 AuxInfo=1/0/N:11,12,13,14,15,9,8,10,7,6,5,3,4,2,1/E:(2,3)(4,5)(12,13)/CRV:6.3,7.3,8.3,10.1,11.1,15.4/rA:31nP4OOOO1O1NC3C3C3CCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s2;s8;s6s7s9;s8;s7;s7;s3;s4;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:-2.1419,.2846,-.0006;-.9489,-.6005,-.6375;-3.3665,-.7013,-.1769;-1.9562,.1912,1.5705;-2.2463,1.6439,-.5661;2.6393,.8149,1.7036;3.4716,-.2918,-.0807;.3637,-.1496,-.6073;1.0923,-.4186,.4719;2.4689,.081,.7335;.7782,.5526,-1.8495;4.7996,.2478,.124;3.3877,-1.3455,-1.0676;-3.895,-1.0063,-1.4732;-1.5236,1.312,2.3528;.6321,-.9279,1.3117;.703,-.1176,-2.7087;.1223,1.4027,-2.0453;1.7981,.9227,-1.7915;5.2977,.3457,-.8406;4.7582,1.2307,.5846;5.4061,-.4071,.7549;2.4365,-1.866,-1.0167;3.5194,-.9559,-2.0788;4.1755,-2.0793,-.8854;-4.7844,-1.6101,-1.3123;-3.1808,-1.579,-2.0654;-4.1732,-.1007,-2.0125;-.4752,1.5436,2.164;-1.64,1.0213,3.394;-2.1336,2.1939,2.161; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM P O N C H 2.1200 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 1924 GEPOL Volume 1556.0972 GEPOL Surface-area 950.1604 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -1086.93050349 1256.57347429 -2343.50397778 -3988.23665935 1644.73268157 -0.03463754 -2169.82019388 1082.88969040 2.00373151 62.999949859830 62.999949859830 125.999899719660 -86.053378439894 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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83.9975 84.1246 84.2369 84.5798 84.8380 84.8939 85.1555 85.4182 85.7559 86.2278 86.2817 86.5463 86.8334 87.0487 87.3313 87.6083 87.8386 88.0648 88.2427 88.5981 88.9523 89.1703 89.3111 89.6544 89.8716 90.2528 90.3181 90.6836 91.0547 91.4668 92.2606 92.5754 92.6469 92.8077 93.3452 93.3948 93.7252 93.9176 94.2023 94.4710 94.7449 94.9220 95.1216 95.4342 95.5411 96.0507 96.1357 96.4273 96.9434 97.2688 97.3702 97.6795 97.7253 97.8941 97.9651 98.1872 98.4678 98.5686 98.6522 99.2498 99.4178 99.8560 99.8810 100.4103 100.5449 100.7881 100.9857 101.0667 101.3195 101.6153 101.7670 101.9975 102.2100 102.3013 102.7425 103.3667 103.7225 103.9142 104.4208 104.8344 104.9146 105.6853 106.0186 106.2073 106.4108 106.6659 107.1873 107.4257 107.5597 107.7641 108.0992 108.1694 108.2671 108.6610 109.2314 109.3968 109.8804 110.0117 110.7347 110.9730 111.3884 111.6679 112.2258 112.3697 112.5617 112.9815 113.0724 113.3114 113.3989 113.5323 113.6112 114.2827 114.4036 114.7344 114.9053 115.2991 115.3687 115.6721 116.0616 116.5648 116.6018 116.9152 117.1238 117.2520 117.3423 117.7701 118.0772 118.1653 118.3856 118.5277 118.7879 119.2343 119.4236 119.8677 120.2963 120.8285 121.5325 121.7502 122.6815 123.5291 124.1770 124.4787 124.7654 124.8727 125.4767 125.9282 126.1781 126.2366 126.4035 126.9941 127.1983 128.0520 128.7049 129.1891 130.2263 130.6465 131.0509 131.5483 131.8812 132.2902 132.5869 132.9797 133.0880 134.7066 134.8467 135.8969 136.4399 136.7267 136.9842 137.1338 137.4925 138.0131 138.5888 138.7579 138.9114 139.2260 139.4243 139.4686 139.7278 140.0034 140.3432 140.6667 140.9980 141.4077 141.6055 142.0523 142.5715 142.7455 143.0299 143.3512 143.4447 143.5205 143.8723 144.0478 144.1836 144.3284 144.9129 145.2441 145.3913 145.6211 145.7635 146.0903 146.2060 146.4288 146.5572 146.7658 147.0513 147.4305 147.5813 147.9235 148.1536 148.4386 148.4753 148.6565 148.7018 149.0686 149.7060 149.9816 150.1413 150.6576 151.0241 151.1246 151.3660 151.8090 152.3513 152.4878 152.6897 153.1798 153.3395 153.6429 153.8722 154.3493 154.5567 154.7654 154.9292 155.2015 155.6043 156.0357 156.4120 156.5469 156.7674 156.9977 157.1920 158.3059 158.9041 159.5919 160.8593 161.6016 161.9958 163.1522 163.3529 163.6724 164.6304 164.9189 167.7170 168.5692 168.7734 169.0465 169.8339 171.3560 172.6172 174.6264 175.4980 176.4331 176.9252 177.6434 178.0335 179.3821 180.9922 181.6150 182.7254 182.7653 183.8548 185.2733 186.2000 187.3918 187.6088 188.9449 189.9584 190.6585 190.7946 191.5860 192.5671 195.4831 195.9608 196.3137 196.4605 197.5624 199.4542 200.5079 201.8411 204.0802 230.5642 233.0279 238.4138 468.8665 621.3572 638.3406 641.5869 642.0783 642.5488 646.8654 647.7116 647.9767 901.1552 1193.6335 1198.4917 1199.6747 1201.6218 1205.5556 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 P O O O O O N C C C C C C C C H H H H H H H H H H H H H H H H 0.952488 -0.361762 -0.345885 -0.353496 -0.616135 -0.541650 -0.132378 0.194243 -0.230687 0.369670 -0.231802 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2.0789 2.1230 2.0859 1.9732 1.9581 3.1536 3.7237 3.9112 4.1036 3.9719 3.8894 3.8823 3.8428 3.8210 1.0124 0.9970 1.0196 1.0137 0.9931 1.0159 0.9883 0.9964 0.9855 0.9941 0.9895 0.9904 0.9927 0.9976 0.9912 0.9992 5.5873 2.0789 2.1230 2.0859 1.9732 1.9581 3.1536 3.7237 3.9112 4.1036 3.9719 3.8894 3.8823 3.8428 3.8210 1.0124 0.9970 1.0196 1.0137 0.9931 1.0159 0.9883 0.9964 0.9855 0.9941 0.9895 0.9904 0.9927 0.9976 0.9912 0.9992 -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 1.1071 1.2512 1.2105 1.8897 0.8315 0.8685 0.8509 1.8188 1.3162 0.9104 0.9074 1.8382 0.9749 0.9740 0.9813 0.9789 0.9675 0.9995 0.9773 0.9816 0.9821 0.9789 0.9820 0.9811 0.9769 0.9793 0.9755 0.9729 0.9770 0.9821 0 1 0 2 0 3 0 4 1 7 2 13 3 14 5 9 6 9 6 11 6 12 7 8 7 10 8 9 8 15 10 16 10 17 10 18 11 19 11 20 11 21 12 22 12 23 12 24 13 25 13 26 13 27 14 28 14 29 14 30 -0.013732049 -1086.944235535252 14.10367 -13.22611 0.87755 -2.15048 0.41581 -1.73467 -6.37760 4.67304 -1.70456 2.58548 6.57177