Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S P O O N C C H H H H H H H H 1 2 3 3 4 5 5 6 6 6 6 6 6 6 6 133.06566099999998 AuxInfo=1/0/N:7,6,5,4,3,2,1/CRV:4.1,6.4/rA:15nSP4OO1NCCHHHHHHHH/rB:s1;s2;s2;s2;s1;s3;s5;s5;s6;s6;s6;s7;s7;s7;/rC:-1.4026,.085,-.4025;.5801,.5691,.0569;1.3729,-.8256,.0869;1.0288,1.5848,-.9266;.7592,1.0002,1.6385;-1.789,-1.0665,.9496;1.4678,-1.6053,-1.1055;.614,.2964,2.3494;.3636,1.8938,1.8972;-1.1483,-1.9459,.9278;-2.8195,-1.389,.8073;-1.7152,-.5768,1.9189;2.1593,-2.4182,-.8976;1.8553,-1.0175,-1.939;.5001,-2.0245,-1.3857; 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 435 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 74 Dim 351 ENuc 520.4352822488 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 4.775e-04 Time for diagonalization 0.035 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.552 sec Total time needed 0.588 sec 16 15 8 8 7 6 6 1 1 1 1 1 1 1 1 133.06566099999998 AuxInfo=1/0/N:7,6,5,4,3,2,1/CRV:4.1,6.4/rA:15nSP4OO1NCCHHHHHHHH/rB:s1;s2;s2;s2;s1;s3;s5;s5;s6;s6;s6;s7;s7;s7;/rC:-1.4026,.085,-.4025;.5801,.5691,.0569;1.3729,-.8256,.0869;1.0288,1.5848,-.9266;.7592,1.0002,1.6385;-1.789,-1.0665,.9496;1.4678,-1.6053,-1.1055;.614,.2964,2.3494;.3636,1.8938,1.8972;-1.1483,-1.9459,.9278;-2.8195,-1.389,.8073;-1.7152,-.5768,1.9189;2.1593,-2.4182,-.8976;1.8553,-1.0175,-1.939;.5001,-2.0245,-1.3857; 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" 133.06566099999998 AuxInfo=1/0/N:7,6,5,4,3,2,1/CRV:4.1,6.4/rA:15nSP4OO1NCCHHHHHHHH/rB:s1;s2;s2;s2;s1;s3;s5;s5;s6;s6;s6;s7;s7;s7;/rC:-1.4026,.085,-.4025;.5801,.5691,.0569;1.3729,-.8256,.0869;1.0288,1.5848,-.9266;.7592,1.0002,1.6385;-1.789,-1.0665,.9496;1.4678,-1.6053,-1.1055;.614,.2964,2.3494;.3636,1.8938,1.8972;-1.1483,-1.9459,.9278;-2.8195,-1.389,.8073;-1.7152,-.5768,1.9189;2.1593,-2.4182,-.8976;1.8553,-1.0175,-1.939;.5001,-2.0245,-1.3857; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S P O N C H 2.4900 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 925 GEPOL Volume 992.1032 GEPOL Surface-area 580.7955 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.0s) Overall time for CPCM initialization 0.0s -1025.95140200 520.43528225 -1546.38668424 -2448.31401350 901.92732925 -0.03023088 -2049.15807020 1023.20666821 2.00268248 36.999982130271 36.999982130271 73.999964260543 -62.572752828158 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 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 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-2102.5392 -524.3717 -522.4517 -392.6520 -280.9644 -280.3140 -219.0691 -183.8261 -163.3764 -163.2859 -163.1620 -133.5787 -133.5528 -133.5066 -32.2664 -29.8001 -27.3554 -24.5373 -22.4506 -20.8636 -18.5197 -17.0319 -16.3989 -15.9142 -15.2995 -14.6268 -14.2954 -14.1316 -13.4172 -12.6054 -12.2232 -11.3575 -11.0847 -10.8326 -10.4276 -9.2817 2.4824 3.0932 3.7573 3.8523 4.0206 4.5711 4.9072 5.2851 5.3356 5.5407 5.7454 6.0654 6.4652 6.9868 7.5131 7.7765 7.8991 8.2906 8.8336 9.2127 9.6417 9.8642 9.9394 10.1464 10.7572 11.1571 11.5678 11.9048 12.3283 12.5341 12.8446 13.3288 13.6256 13.9510 14.2012 14.5601 14.7065 14.8659 15.0331 15.2650 15.4973 15.7684 15.8939 16.3658 16.9438 17.4666 17.8490 18.3122 19.0267 19.1493 19.5164 20.4058 20.6101 21.2187 21.6888 21.9739 22.9641 23.2747 23.6251 24.1325 24.2790 25.3685 26.0696 26.4820 26.7555 27.1609 27.4450 27.9662 27.9931 28.5871 28.8859 29.1433 29.6312 30.2506 30.6822 31.2534 31.6491 31.8507 32.4802 32.8046 33.0806 34.0047 34.1681 35.0366 35.3085 36.3276 37.0444 37.4727 38.6585 38.9504 39.0813 39.5792 39.6681 40.1716 40.4653 40.9682 41.1599 41.3713 41.7266 41.8860 42.2213 42.4440 43.5128 43.6945 44.0603 44.6600 44.8351 45.3756 45.6197 45.8655 45.9711 46.7421 46.8555 47.3328 47.9375 48.5630 49.8942 50.2530 50.4844 50.8486 51.3892 52.1838 52.6142 53.6941 54.1026 54.8143 55.0503 55.5960 56.1352 57.3882 58.3587 58.8953 59.8571 59.9540 61.0354 62.1512 62.6613 63.1858 64.0825 64.6148 64.7882 65.8651 66.3916 66.9048 67.8253 68.1179 69.5737 70.7599 71.2374 71.9022 72.4205 72.8497 73.6573 75.0295 75.9230 76.8014 78.2643 78.7228 79.0064 79.2960 80.0631 80.7514 81.1023 81.9597 82.1509 82.7945 83.4217 84.1121 84.2901 84.6074 84.7630 85.8953 86.1243 86.5291 87.1169 88.0206 88.3573 88.4307 89.6892 91.2506 91.6066 92.8598 92.9146 93.1910 93.2971 93.4878 93.8739 95.7330 96.5582 96.9690 97.2637 97.7085 98.1342 98.6745 99.8319 100.6454 100.8685 101.5308 102.1206 102.7924 103.1595 103.4276 105.9514 106.1473 106.7908 107.0358 107.7094 107.8829 108.4613 108.8095 109.9383 111.0058 111.3462 111.6767 112.1612 112.6794 113.0331 113.7473 114.4115 115.3542 115.8647 116.5033 117.1872 117.4000 117.9430 118.4045 118.8377 119.4621 124.3188 124.6008 124.6640 125.8405 126.4256 126.8514 127.2548 127.6702 127.8701 132.2793 133.0129 133.7850 136.8782 137.3383 138.2399 139.1884 139.7298 140.7395 141.3085 141.6386 141.7034 142.3550 143.4415 143.5094 143.6621 143.8884 144.3431 145.7398 145.9166 146.4210 146.8646 147.6228 147.9582 148.1447 148.3944 149.6045 151.6358 152.1280 152.6213 153.4939 153.8253 154.5944 155.2755 155.3271 156.3004 157.4212 158.1505 162.0240 164.0328 164.8209 167.1421 167.4546 169.9123 172.6024 175.2005 175.5301 176.8814 178.0817 178.8223 182.1476 183.3662 185.4367 186.7936 187.4945 187.9897 188.5918 189.8335 190.7877 191.5011 192.0341 194.7612 198.5188 200.8369 212.8103 224.8431 236.4164 246.3551 254.5977 259.7160 458.7244 524.6867 638.4824 642.3471 887.1084 1193.0537 1199.6398 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S P O O N C C H H H H H H H H -0.192173 0.771019 -0.353840 -0.637172 -0.344849 -0.249339 -0.107491 0.190526 0.185931 0.125691 0.134660 0.121490 0.126800 0.122710 0.106038 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S P O O N C C H H H H H H H H 16.1922 14.2290 8.3538 8.6372 7.3448 6.2493 6.1075 0.8095 0.8141 0.8743 0.8653 0.8785 0.8732 0.8773 0.8940 16.0000 15.0000 8.0000 8.0000 7.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.1922 0.7710 -0.3538 -0.6372 -0.3448 -0.2493 -0.1075 0.1905 0.1859 0.1257 0.1347 0.1215 0.1268 0.1227 0.1060 2.2375 5.4675 2.0518 1.9794 3.1093 3.9248 3.8380 1.0082 1.0095 1.0010 0.9985 1.0076 0.9908 0.9961 0.9958 2.2375 5.4675 2.0518 1.9794 3.1093 3.9248 3.8380 1.0082 1.0095 1.0010 0.9985 1.0076 0.9908 0.9961 0.9958 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 1.1049 0.9999 1.1480 1.9240 1.1723 0.8761 0.9519 0.9597 0.9743 0.9640 0.9731 0.9767 0.9769 0.9786 0 1 0 5 1 2 1 3 1 4 2 6 4 7 4 8 5 9 5 10 5 11 6 12 6 13 6 14 -0.004715069 -1025.956117065084 -1.46151 0.47815 -0.98335 -7.56856 5.69281 -1.87576 3.39837 -1.56478 1.83360 2.80134 7.12045