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 28 29 30 31 32 33 S O N C C 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 H H 1 2 3 4 4 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 5 5 182.17809999999997 AuxInfo=1/0/N:9,10,13,6,7,12,4,5,11,8,3,2,1/E:(1,2)(4,5)(7,8)/CRV:10.3,12.1/rA:34nSO1NCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s3;s6;s7;s1;s11;s12;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s13;/rC:-1.045,-1.0956,-.9759;-.735,1.5131,-.8706;1.1988,.3368,-.787;1.9204,-.9296,-.815;1.9989,1.5588,-.7069;2.4752,-1.3971,.5244;2.3106,2.0661,.6979;-.1392,.4461,-.8531;1.4278,-1.604,1.6055;1.1109,2.4558,1.5471;-2.7492,-.4841,-.8694;-3.1989,-.1313,.5396;-3.2305,-1.3196,1.4852;2.7434,-.8166,-1.5239;1.2822,-1.7068,-1.2361;1.5044,2.3424,-1.2807;2.9386,1.35,-1.2207;2.9962,-2.3386,.3327;3.2405,-.701,.8728;2.9131,1.3307,1.2341;2.9556,2.9394,.5671;1.8957,-1.9302,2.535;.8785,-.6867,1.8233;.6994,-2.3624,1.3169;.5113,3.2317,1.0704;.4597,1.6056,1.7544;1.4441,2.8451,2.51;-3.3497,-1.3067,-1.264;-2.8692,.3526,-1.5557;-2.5629,.6563,.9474;-4.2018,.2975,.4594;-3.5828,-1.0219,2.4731;-3.899,-2.1003,1.1172;-2.2403,-1.7609,1.6105; 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 870 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 708 ENuc 1010.8983208176 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 7.975e-05 Time for diagonalization 0.180 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.095 sec Total time needed 0.278 sec 16 8 7 6 6 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 1 1 182.17809999999997 AuxInfo=1/0/N:9,10,13,6,7,12,4,5,11,8,3,2,1/E:(1,2)(4,5)(7,8)/CRV:10.3,12.1/rA:34nSO1NCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s3;s6;s7;s1;s11;s12;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s13;/rC:-1.045,-1.0956,-.9759;-.735,1.5131,-.8706;1.1988,.3368,-.787;1.9204,-.9296,-.815;1.9989,1.5588,-.7069;2.4752,-1.3971,.5244;2.3106,2.0661,.6979;-.1392,.4461,-.8531;1.4278,-1.604,1.6055;1.1109,2.4558,1.5471;-2.7492,-.4841,-.8694;-3.1989,-.1313,.5396;-3.2305,-1.3196,1.4852;2.7434,-.8166,-1.5239;1.2822,-1.7068,-1.2361;1.5044,2.3424,-1.2807;2.9386,1.35,-1.2207;2.9962,-2.3386,.3327;3.2405,-.701,.8728;2.9131,1.3307,1.2341;2.9556,2.9394,.5671;1.8957,-1.9302,2.535;.8785,-.6867,1.8233;.6994,-2.3624,1.3169;.5113,3.2317,1.0704;.4597,1.6056,1.7544;1.4441,2.8451,2.51;-3.3497,-1.3067,-1.264;-2.8692,.3526,-1.5557;-2.5629,.6563,.9474;-4.2018,.2975,.4594;-3.5828,-1.0219,2.4731;-3.899,-2.1003,1.1172;-2.2403,-1.7609,1.6105; 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 "WATER" 182.17809999999997 AuxInfo=1/0/N:9,10,13,6,7,12,4,5,11,8,3,2,1/E:(1,2)(4,5)(7,8)/CRV:10.3,12.1/rA:34nSO1NCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s3;s6;s7;s1;s11;s12;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s13;/rC:-1.045,-1.0956,-.9759;-.735,1.5131,-.8706;1.1988,.3368,-.787;1.9204,-.9296,-.815;1.9989,1.5588,-.7069;2.4752,-1.3971,.5244;2.3106,2.0661,.6979;-.1392,.4461,-.8531;1.4278,-1.604,1.6055;1.1109,2.4558,1.5471;-2.7492,-.4841,-.8694;-3.1989,-.1313,.5396;-3.2305,-1.3196,1.4852;2.7434,-.8166,-1.5239;1.2822,-1.7068,-1.2361;1.5044,2.3424,-1.2807;2.9386,1.35,-1.2207;2.9962,-2.3386,.3327;3.2405,-.701,.8728;2.9131,1.3307,1.2341;2.9556,2.9394,.5671;1.8957,-1.9302,2.535;.8785,-.6867,1.8233;.6994,-2.3624,1.3169;.5113,3.2317,1.0704;.4597,1.6056,1.7544;1.4441,2.8451,2.51;-3.3497,-1.3067,-1.264;-2.8692,.3526,-1.5557;-2.5629,.6563,.9474;-4.2018,.2975,.4594;-3.5828,-1.0219,2.4731;-3.899,-2.1003,1.1172;-2.2403,-1.7609,1.6105; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S O N C H 2.4900 1.5200 1.8900 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2000 GEPOL Volume 1613.0195 GEPOL Surface-area 918.3528 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -921.98167411 1010.89832082 -1932.87999493 -3267.96395307 1335.08395814 -0.02016016 -1840.74115669 918.75948258 2.00350711 56.000297265935 56.000297265935 112.000594531869 -71.983334661053 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 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-279.3409 -279.3188 -279.0127 -279.0010 -278.9945 -218.9941 -163.3124 -163.2010 -163.0883 -31.8889 -28.9040 -25.3027 -24.5712 -24.2315 -23.3643 -22.0112 -21.9283 -20.8883 -19.4246 -19.1729 -18.6051 -17.4625 -16.2148 -15.8232 -15.7538 -15.1318 -15.0000 -14.6407 -14.5423 -14.3718 -14.0150 -13.8992 -13.4031 -13.0608 -12.8550 -12.6521 -12.4132 -12.0180 -11.9440 -11.8084 -11.7123 -11.6688 -11.6011 -11.1871 -10.8953 -9.7244 -9.5153 -8.8303 2.5053 2.9725 3.3945 3.6784 3.8995 4.0150 4.1130 4.4048 4.5108 4.6284 4.9433 5.0763 5.2326 5.3041 5.4350 5.5836 5.6505 5.9460 5.9758 6.0989 6.2100 6.4308 6.5313 6.6585 6.9392 7.1057 7.2865 7.6463 7.8634 7.9888 8.1905 8.2986 8.3736 8.4443 8.5889 8.7050 8.8347 9.1718 9.3577 9.4498 9.4675 9.5991 9.9451 9.9949 10.1223 10.5264 10.9214 10.9419 11.3265 11.4923 11.5302 12.0824 12.2602 12.3963 12.5576 12.7499 12.8850 13.2536 13.4745 13.6214 13.8225 13.8423 13.9311 14.0593 14.1053 14.2010 14.3229 14.4106 14.4750 14.5935 14.6583 14.8622 14.9215 15.0561 15.1596 15.2874 15.3944 15.6011 15.6692 15.9012 16.0617 16.1496 16.2048 16.3997 16.4470 16.7616 17.0123 17.1969 17.4802 17.5819 17.7557 17.8908 18.2243 18.2881 18.3179 18.6451 18.9841 19.1098 19.6183 19.7894 20.0217 20.2401 20.4762 20.5215 20.8929 21.2756 21.7074 21.8704 22.2055 22.4801 22.7393 23.1818 23.2663 23.7555 23.8058 24.4192 24.8193 25.0351 25.1444 25.3452 25.5954 25.9182 25.9928 26.2154 26.4771 26.7372 26.8774 27.1335 27.2178 27.5547 27.6609 27.9515 28.2819 28.5396 28.8342 28.9713 29.0633 29.3282 29.3748 29.5866 29.7078 30.0250 30.2113 30.4923 30.5692 30.6757 30.8725 31.3560 31.4289 31.6814 31.8928 32.1494 32.2407 32.5428 32.6830 32.7965 32.9841 33.3073 33.5225 33.6883 33.9140 34.1036 34.1645 34.3729 34.6165 34.8109 34.9477 35.1316 35.1743 35.4069 35.7327 36.0602 36.1449 36.4665 36.6359 36.7448 36.8784 37.2005 37.3157 37.6740 37.8311 38.1689 38.4715 39.1287 39.3498 39.5280 39.8227 39.9580 40.1649 40.5192 40.8007 41.0954 41.1727 41.2850 41.5363 41.8141 41.8472 42.2268 42.3231 42.5214 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81.7215 81.8268 81.9555 82.0282 82.4025 82.6540 82.8463 83.3867 83.4494 84.0987 84.3539 84.7376 84.9196 85.1542 85.4091 85.6784 85.9752 86.0729 86.2372 86.4646 86.5000 86.6883 86.9949 87.1473 87.3529 87.4704 87.5770 87.7236 87.7978 88.1204 88.1631 88.4113 88.6455 88.9181 89.0760 89.2084 89.4186 89.5262 89.7193 89.9674 90.0216 90.1030 90.1693 90.6037 90.6548 91.1200 91.2172 91.5785 91.7439 91.9285 92.1484 92.3369 92.5479 92.5753 93.1765 93.2788 93.7991 93.8641 94.0131 94.3642 94.5085 95.1916 95.6896 95.9248 96.1267 96.3874 96.5240 96.6787 96.9653 97.5681 97.8472 97.9925 98.3130 98.7273 99.0043 99.2496 99.3908 99.5683 99.8097 100.0402 100.2904 100.7063 100.9407 101.1470 101.4107 101.8395 101.9132 102.0099 102.2398 102.3140 102.4911 102.6668 102.8579 102.9526 103.2540 103.4393 103.6055 104.0896 104.2487 104.2834 104.4230 104.7191 105.0185 105.1229 105.3887 105.6652 106.1726 106.3962 106.7436 106.9543 107.4773 107.7628 107.8545 108.0690 108.3950 108.6536 108.7934 108.9732 109.3579 109.5285 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