Orca 5.0.4 RELEASE 1 2 3 4 20s14p4d2f1g 20s14p4d2f1g 15s8p3d2f1g 7s3p2d1f 9s6p4d2f1g 9s6p4d2f1g 7s4p3d2f1g 4s3p2d1f 0 1 2 3 4 5 6 7 P S F P H H H H 1 2 3 1 4 4 4 4 113.01092519999999 AuxInfo=1/0/N:3,1,4,2/E:(2,3)/CRV:4.3/rA:8nPS3FPHHHH/rB:s1;s2;s2;s1;s1;s4;s4;/rC:-1.4758,-.2503,1.0987;-.1923,.4656,-.5331;-.2604,-.8495,-1.4357;1.845,.2074,.1868;-1.1049,.8662,1.8879;-2.6239,.3873,.5767;1.9124,1.5599,.5902;1.4962,-.2967,1.4613; Method DFT(GTOs) Exchange B88 XAlpha 0.666667 XBeta 0.004200 Correlation LYP LDAOpt VWN-5 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.690000 ScalDFX 0.310000 ScalDFC 0.540000 ScalLDAC 0.540000 Perturbative correction 1.000000 Density functional embedding theory OFF NL short-range parameter 12.000000 RI-approximation to the Coulomb term is turned on functions 246 RIJ-COSX (HFX calculated with COS-X)) on IntName FH4P2S_sp_orca HFTyp RHF Charge 1 Mult 1 NEL 58 Dim 387 ENuc 298.3608598400 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-05 Converg. threshold II (energy diff.) 1.000e-08 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 on SOSCFMaxIt 150 SOSCFStart 0.003300 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 250 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 Smallest eigenvalue 2.306e-04 Time for diagonalization 0.028 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.020 sec Total time needed 0.049 sec 15 16 9 15 1 1 1 1 113.01092519999999 AuxInfo=1/0/N:3,1,4,2/E:(2,3)/CRV:4.3/rA:8nPS3FPHHHH/rB:s1;s2;s2;s1;s1;s4;s4;/rC:-1.4758,-.2503,1.0987;-.1923,.4656,-.5331;-.2604,-.8495,-1.4357;1.845,.2074,.1868;-1.1049,.8662,1.8879;-2.6239,.3873,.5767;1.9124,1.5599,.5902;1.4962,-.2967,1.4613; 1 1 SP DSD-BLYP D3BJ def2-QZVPP def2-QZVPP/C def2/J TightSCF output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 113.01092519999999 AuxInfo=1/0/N:3,1,4,2/E:(2,3)/CRV:4.3/rA:8nPS3FPHHHH/rB:s1;s2;s2;s1;s1;s4;s4;/rC:-1.4758,-.2503,1.0987;-.1923,.4656,-.5331;-.2604,-.8495,-1.4357;1.845,.2074,.1868;-1.1049,.8662,1.8879;-2.6239,.3873,.5767;1.9124,1.5599,.5902;1.4962,-.2967,1.4613; -1181.83014733 298.36085984 -1480.19100717 -2216.86509382 736.67408665 -2362.60252187 1180.77237454 2.00089583 28.999985875540 28.999985875540 57.999971751080 -25.288331323210 -1.243602777794 -26.531934101004 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 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 -2479.5352 -2151.9656 -2151.9604 -705.3001 -242.3763 -200.5392 -200.5308 -182.2997 -182.1870 -182.1269 -146.0262 -146.0147 -146.0093 -146.0018 -145.9988 -145.9938 -46.0253 -31.6972 -27.2422 -26.1142 -22.7208 -22.6745 -22.3026 -19.4206 -18.8539 -18.1067 -17.2868 -15.4372 -15.2657 -5.5478 -4.5601 -4.2556 -2.9596 -2.8841 -2.3539 -1.9423 -0.6443 -0.1858 0.1043 0.2855 0.5202 0.7489 0.9893 1.2485 1.5169 1.7999 2.7305 2.9027 3.1506 3.4062 3.8783 4.3906 4.9649 4.9931 5.4126 6.0542 6.2496 7.2578 7.3982 8.0783 8.3296 8.7197 9.0542 9.5388 10.1407 10.2468 10.7078 11.2602 11.9052 12.1812 13.6851 14.1886 14.5704 14.9756 15.9542 16.2618 17.1013 17.2909 17.6983 18.0179 18.2663 18.5947 18.8591 19.2173 19.6275 20.2255 20.6428 20.8717 21.3092 21.5915 22.1302 22.6808 22.8394 23.2723 23.4791 23.8248 24.4226 24.7629 24.9995 25.3743 25.5874 25.7614 25.8307 26.2320 26.5842 27.0710 27.5215 27.5922 28.1184 28.2289 29.0710 29.7668 30.6051 31.1664 31.7373 32.3168 32.7842 33.1105 34.1871 34.3526 35.4980 36.1196 37.1113 37.7334 38.4652 38.9354 39.5335 39.7050 40.9585 41.0898 41.7574 43.4148 45.0154 45.5213 46.1292 46.4719 46.8851 47.3964 51.1310 51.6486 51.9695 52.1513 52.3139 53.0973 53.7803 54.8639 55.0666 55.1997 55.7068 56.6179 56.7828 57.7524 58.0417 58.3671 58.6726 59.2309 59.4318 60.3656 60.9274 61.8445 63.0314 63.4567 64.0138 64.3439 65.0238 65.3521 65.8570 66.6805 67.0489 67.1721 67.7596 68.1347 68.5234 68.6898 69.1201 69.4222 69.9487 70.0757 70.6980 71.9062 72.1271 72.4888 72.6539 73.4220 74.1018 74.5356 74.9365 75.2905 75.5746 76.2321 76.5008 76.8100 77.5356 77.7839 78.1095 78.5786 78.9301 79.3613 79.5772 80.0562 80.5492 82.4015 82.7010 83.5674 83.8336 85.0639 85.4002 86.1357 86.7336 86.9950 87.9591 88.5702 89.9548 90.4703 91.2470 91.5250 91.8608 92.5086 93.5605 93.9292 94.2724 94.8971 95.0562 95.7482 96.8431 97.6512 98.0981 98.9221 99.7881 100.9292 101.3146 102.0211 102.9274 103.9678 104.6637 104.8827 106.6908 107.3183 110.3346 110.3949 111.0777 111.6391 113.0192 113.5806 115.1990 116.2310 117.4804 119.0424 122.6681 123.0722 126.1672 128.3364 137.3052 137.4490 140.8592 143.3338 149.7118 156.5861 156.7206 157.1308 157.4081 157.7753 157.8616 158.2592 158.5637 158.8213 159.1217 161.0506 162.2010 163.8571 163.9609 166.4512 166.9612 168.2632 168.6565 171.6391 172.0023 172.2354 172.4972 172.5893 172.8846 175.5938 175.8798 176.0555 176.7725 177.4552 177.6926 178.0343 178.6069 178.8514 179.0570 181.5813 185.1883 185.6818 188.5408 189.8919 195.4458 203.9465 204.0376 204.7676 204.9894 205.3662 206.1048 206.2542 209.0649 209.4238 210.2945 212.4182 215.3480 215.7271 215.9797 216.6183 216.7490 217.1541 217.8211 218.3856 218.8149 219.6741 221.1796 221.6806 223.4954 223.6655 223.8698 225.6039 231.8357 233.0173 234.3786 234.4419 234.9742 235.9823 239.5602 239.9431 242.4448 242.8238 243.2221 243.4096 243.8099 244.1356 244.5283 251.4712 254.1133 266.6358 267.3847 273.8860 274.3217 312.9686 313.0027 313.4091 313.4206 314.1021 314.3181 317.0308 317.1059 320.4486 401.2650 401.4109 404.1679 404.8676 409.7046 413.1328 413.1821 435.7762 436.4013 437.0554 445.1539 445.9415 456.4548 497.7398 499.1550 502.1269 502.5556 505.8558 507.7701 566.6219 568.0903 677.4632 797.9551 800.8204 807.9366 1494.3366 1944.6876 1945.8992 2308.1930 7809.8507 10454.7065 10456.7074 12340.3690 1.0000000 0 1 2 3 4 5 6 7 P S F P H H H H 0.258756 0.473254 -0.257869 0.277876 0.054592 0.076336 0.065694 0.051360 0 1 2 3 4 5 6 7 P S F P H H H H 0.543929 0.369082 0.090865 0.565097 -0.139471 -0.140505 -0.139951 -0.149045 0 1 2 3 4 5 6 7 P S F P H H H H 14.7412 15.5267 9.2579 14.7221 0.9454 0.9237 0.9343 0.9486 15.0000 16.0000 9.0000 15.0000 1.0000 1.0000 1.0000 1.0000 0.2588 0.4733 -0.2579 0.2779 0.0546 0.0763 0.0657 0.0514 2.9094 2.9448 1.0283 2.9443 1.0025 0.9970 1.0002 1.0006 2.9094 2.9448 1.0283 2.9443 1.0025 0.9970 1.0002 1.0006 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9187 0.9573 0.9677 0.9762 0.9586 0.9595 0.9638 0 1 0 4 0 5 1 2 1 3 3 6 3 7 -1182.224320451 -0.008473665 -1182.232794116027 -0.38344 0.36111 -0.02233 3.17299 -2.30502 0.86798 4.43390 -3.27256 1.16134 1.45004 3.68570