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 P O O O O N C C C H H H H H H H H 1 2 2 2 2 3 4 4 4 5 5 5 5 5 5 5 5 145.01016099999998 AuxInfo=1/0/N:8,7,9,6,5,3,4,2,1/CRV:3.3,5.1,7.1,9.4/rA:17nP4OOO1O1NCCC3HHHHHHHH/rB:s1;s1;s1;;;s2;s7;s1s5s6;s7;s7;s8;s8;s8;s3;s6;s6;/rC:.1431,-.6548,.142;-1.0818,-.1867,-.7645;.6757,-1.931,-.6437;-.1135,-.935,1.5721;1.7545,.9068,-1.2958;1.8948,1.2446,.9467;-1.9079,.9392,-.4012;-3.0444,.5309,.5034;1.4238,.6588,-.1487;-1.3047,1.7267,.0601;-2.2841,1.3335,-1.344;-2.6919,.1968,1.4787;-3.699,1.3888,.6617;-3.6416,-.2647,.057;.8336,-1.8248,-1.5933;2.6024,1.9628,.8787;1.5836,.9757,1.8672; 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 531 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 402 ENuc 610.7225228334 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 2.783e-04 Time for diagonalization 0.046 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.021 sec Total time needed 0.069 sec 15 8 8 8 8 7 6 6 6 1 1 1 1 1 1 1 1 145.01016099999998 AuxInfo=1/0/N:8,7,9,6,5,3,4,2,1/CRV:3.3,5.1,7.1,9.4/rA:17nP4OOO1O1NCCC3HHHHHHHH/rB:s1;s1;s1;;;s2;s7;s1s5s6;s7;s7;s8;s8;s8;s3;s6;s6;/rC:.1431,-.6548,.142;-1.0818,-.1867,-.7645;.6757,-1.931,-.6437;-.1135,-.935,1.5721;1.7545,.9068,-1.2958;1.8948,1.2446,.9467;-1.9079,.9392,-.4012;-3.0444,.5309,.5034;1.4238,.6588,-.1487;-1.3047,1.7267,.0601;-2.2841,1.3335,-1.344;-2.6919,.1968,1.4787;-3.699,1.3888,.6617;-3.6416,-.2647,.057;.8336,-1.8248,-1.5933;2.6024,1.9628,.8787;1.5836,.9757,1.8672; 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" 145.01016099999998 AuxInfo=1/0/N:8,7,9,6,5,3,4,2,1/CRV:3.3,5.1,7.1,9.4/rA:17nP4OOO1O1NCCC3HHHHHHHH/rB:s1;s1;s1;;;s2;s7;s1s5s6;s7;s7;s8;s8;s8;s3;s6;s6;/rC:.1431,-.6548,.142;-1.0818,-.1867,-.7645;.6757,-1.931,-.6437;-.1135,-.935,1.5721;1.7545,.9068,-1.2958;1.8948,1.2446,.9467;-1.9079,.9392,-.4012;-3.0444,.5309,.5034;1.4238,.6588,-.1487;-1.3047,1.7267,.0601;-2.2841,1.3335,-1.344;-2.6919,.1968,1.4787;-3.699,1.3888,.6617;-3.6416,-.2647,.057;.8336,-1.8248,-1.5933;2.6024,1.9628,.8787;1.5836,.9757,1.8672; 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 1090 GEPOL Volume 942.0227 GEPOL Surface-area 606.9894 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -816.35213449 610.72252283 -1427.07465733 -2335.72687302 908.65221569 -0.03560646 -1629.94927346 813.59713896 2.00338619 40.000019367626 40.000019367626 80.000038735251 -59.477939773422 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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 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 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 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 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 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 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 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 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 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 -2102.7506 -524.5309 -524.4454 -523.1016 -522.7283 -393.4322 -283.0309 -281.2976 -279.2682 -184.0584 -133.8151 -133.7832 -133.7320 -32.9476 -32.0176 -31.5499 -29.8678 -28.3904 -24.0157 -21.3151 -20.3665 -19.2062 -18.4415 -17.5533 -16.5390 -16.1167 -15.1681 -15.0894 -14.7686 -14.2459 -13.6169 -13.4016 -13.0266 -12.6434 -12.2122 -11.9801 -11.5642 -11.0699 -10.6030 -9.9018 1.5034 3.1216 3.6867 3.9362 4.4279 4.7656 4.9569 5.0881 5.5422 5.5934 5.8410 6.1420 6.5708 6.6936 6.8658 7.5703 7.8351 7.8807 8.6839 8.9437 9.2749 9.5086 10.0854 10.3653 10.5194 10.8518 11.5063 11.8724 11.9950 12.2028 12.5521 13.0047 13.1461 13.3005 13.5081 13.9070 14.2733 14.6016 14.6955 14.8683 15.0684 15.3177 15.5450 16.1141 16.2552 16.4164 16.5956 16.9072 16.9545 17.4892 18.0744 18.6554 19.0650 19.2511 19.6618 20.0588 20.5020 20.7072 21.1022 22.3008 22.5160 22.9748 23.2734 23.6354 23.8464 24.2148 24.5772 25.5034 25.9631 26.3451 26.5232 26.8563 27.2255 27.4346 27.7479 28.1873 28.3779 28.9829 29.2302 29.8789 30.1665 30.5010 30.9886 31.7783 31.9250 32.5140 32.8930 33.0274 34.0143 34.4959 35.1464 35.4205 35.9348 36.4755 36.5886 37.5928 37.6883 38.3969 38.5967 39.0242 39.3301 39.6800 39.9259 40.2393 40.5233 40.8304 41.1478 41.8463 42.0369 42.2036 42.3993 42.7401 43.0877 43.8010 44.3608 44.4419 44.8854 45.2686 45.7170 46.1493 46.6722 47.4575 48.0357 49.0772 49.4501 50.0168 51.5223 51.9238 52.6346 52.8256 53.4163 53.7435 54.7446 55.7079 55.8583 56.3080 56.9345 57.0968 58.1096 58.4488 59.3628 60.1203 60.3807 60.8362 61.2365 61.5203 62.0985 62.5127 63.1567 63.5977 64.4713 65.5400 66.0415 66.4339 67.0697 67.4148 68.4223 68.8705 70.5659 71.5131 71.7543 72.6791 72.9126 73.7528 74.6542 75.7313 76.4309 77.1480 78.7581 78.9860 79.0866 79.1662 80.1853 80.2176 80.6998 81.4071 81.5954 82.0483 82.4509 82.7360 83.6039 83.7637 84.1728 84.5691 85.0109 85.3201 86.3001 86.3592 86.6712 86.8684 87.1683 87.8465 88.2768 88.6150 89.1126 89.7624 89.9927 90.1496 90.3548 90.8809 91.6540 92.3260 92.4424 92.9039 93.5640 93.8115 94.2453 94.8360 95.7517 96.4715 96.8808 97.4029 97.5832 97.9060 98.0286 98.7623 99.8026 100.2329 100.6463 100.9315 101.7388 101.9626 102.5704 103.4900 104.5066 105.1536 105.7750 106.1009 106.5253 107.2977 107.9736 108.5111 108.7725 109.7221 110.5203 110.8407 111.4067 111.6635 112.4379 112.6739 113.0787 113.6144 113.7855 113.8493 114.0726 114.6258 114.9263 115.0465 115.9393 116.5525 118.0231 118.4716 119.2879 119.7701 121.2191 121.6331 122.0844 122.7808 124.1692 126.4459 126.7432 127.3653 128.2651 129.2673 130.4027 131.1179 131.8082 133.0576 133.4097 134.4163 134.6413 134.7832 136.1503 136.4537 138.2179 139.5100 140.0159 141.1515 141.8145 142.3639 142.5813 143.0376 143.3708 143.5585 143.9900 144.5281 145.1602 145.9560 146.0627 147.0547 147.7258 147.8567 148.2832 148.4189 148.6865 149.4658 149.8173 150.4361 150.9002 151.8737 152.1550 152.3995 153.1283 153.9695 154.2205 155.6833 156.1931 156.4730 157.0100 157.6227 158.0472 158.6435 161.5489 163.2629 163.7213 166.3321 168.7856 169.0189 169.5864 170.0563 173.7964 175.3485 175.5303 175.8870 176.2409 176.7911 177.7996 177.9806 179.6201 180.4928 181.4751 182.1055 182.3349 182.7813 183.9163 184.2516 185.7773 187.5914 188.1262 188.4848 190.5700 190.9492 192.2617 192.8171 194.6680 197.1845 197.5098 199.6596 202.2120 203.1261 216.5755 231.2876 237.9870 464.3031 635.6522 636.8741 646.2510 894.0483 1192.0355 1194.1362 1196.9118 1202.2780 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 P O O O O N C C C H H H H H H H H 0.888916 -0.352384 -0.381366 -0.631520 -0.471192 -0.188772 0.050013 -0.241369 0.180883 0.095874 0.106944 0.081588 0.093980 0.088104 0.271791 0.200030 0.208479 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 P O O O O N C C C H H H H H H H H 14.1111 8.3524 8.3814 8.6315 8.4712 7.1888 5.9500 6.2414 5.8191 0.9041 0.8931 0.9184 0.9060 0.9119 0.7282 0.8000 0.7915 15.0000 8.0000 8.0000 8.0000 8.0000 7.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8889 -0.3524 -0.3814 -0.6315 -0.4712 -0.1888 0.0500 -0.2414 0.1809 0.0959 0.1069 0.0816 0.0940 0.0881 0.2718 0.2000 0.2085 5.2986 2.0759 2.1632 1.9690 2.0309 3.2150 3.8621 3.9257 4.2185 0.9994 0.9915 1.0190 1.0087 1.0046 0.9891 0.9987 1.0009 5.2986 2.0759 2.1632 1.9690 2.0309 3.2150 3.8621 3.9257 4.2185 0.9994 0.9915 1.0190 1.0087 1.0046 0.9891 0.9987 1.0009 -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 1.1844 1.1975 1.8825 0.8979 0.8470 0.9281 1.9003 1.2942 0.9312 0.9400 0.9754 0.9861 0.9798 0.9829 0.9846 0.9863 0 1 0 2 0 3 0 8 1 6 2 14 4 8 5 8 5 15 5 16 6 7 6 9 6 10 7 11 7 12 7 13 -0.005751571 -816.357886065511 -8.15502 8.08021 -0.07480 5.98016 -4.47626 1.50390 1.75305 -1.69262 0.06043 1.50697 3.83042