Orca 5.0.3 RELEASE 1 2 18s5p2d1f 5s2p1d 4s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C H C H C C C H H C H H C C H H H H H H H 1 2 1 2 1 1 1 2 2 1 2 2 1 1 2 2 2 2 2 2 2 96.0856 AuxInfo=1/0/N:5,6,3,7,1,10,14,13/CRV:1.3,2.3,7.3/rA:21nCHCHC3C3CHHCHHCC3HHHHHHH/rB:s1;s1;s3;s3;s5;s6;s7;s7;s7;s10;s10;s10;s1s13;s6;s3;s13;s14;s1;s13;s5;/rC:-1.9901,.5753,.0955;-2.1669,.7544,1.1616;-1.8486,-.9656,-.174;-2.6569,-1.5081,.3242;-.453,-1.2857,.34;.6429,-1.224,-.4513;1.9355,-.6907,.0727;2.0897,-.9451,1.1265;2.8041,-1.0366,-.4974;1.8328,.8605,-.0915;1.8833,1.1225,-1.1549;2.6738,1.3568,.4011;.4986,1.4382,.5115;-.6622,1.122,-.3158;.5279,-1.2838,-1.5348;-1.9134,-1.1622,-1.249;.356,1.1502,1.5561;-.5546,1.3651,-1.3777;-2.8061,1.0082,-.4937;.6208,2.5392,.4708;-.3246,-1.2986,1.4237; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 0.804000 XMuePBE 0.219520 Correlation PBE PBE beta parameter CBetaPBE 0.066725 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.250000 ScalDFX 0.750000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF NL short-range parameter 6.900000 RI-approximation to the Coulomb term is turned on functions 535 RIJ-COSX (HFX calculated with COS-X)) on IntName orca_input_point_79 HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 422 ENuc 380.8306296581 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) 2.000e-06 Converg. threshold II (energy diff.) 1.000e-09 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 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-12 Eh TCut 1.000e-14 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-09 Eh 1-El. energy change 1.000e-06 Eh TolG 2.000e-06 TolX 2.000e-06 TolErr 1.000e-08 Smallest eigenvalue 2.049e-04 Time for diagonalization 0.025 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.017 sec Total time needed 0.043 sec 6 1 6 1 6 6 6 1 1 6 1 1 6 6 1 1 1 1 1 1 1 96.0856 AuxInfo=1/0/N:5,6,3,7,1,10,14,13/CRV:1.3,2.3,7.3/rA:21nCHCHC3C3CHHCHHCC3HHHHHHH/rB:s1;s1;s3;s3;s5;s6;s7;s7;s7;s10;s10;s10;s1s13;s6;s3;s13;s14;s1;s13;s5;/rC:-1.9901,.5753,.0955;-2.1669,.7544,1.1616;-1.8486,-.9656,-.174;-2.6569,-1.5081,.3242;-.453,-1.2857,.34;.6429,-1.224,-.4513;1.9355,-.6907,.0727;2.0897,-.9451,1.1265;2.8041,-1.0366,-.4974;1.8328,.8605,-.0915;1.8833,1.1225,-1.1549;2.6738,1.3568,.4011;.4986,1.4382,.5115;-.6622,1.122,-.3158;.5279,-1.2838,-1.5348;-1.9134,-1.1622,-1.249;.356,1.1502,1.5561;-.5546,1.3651,-1.3777;-2.8061,1.0082,-.4937;.6208,2.5392,.4708;-.3246,-1.2986,1.4237; 1 1 PBE0 cc-pVTZ EnGrad D3BJ RIJCOSX verytightscf cc-pVTZ/C def2/J soscf maxcore 4000 %pal nprocs 8 96.0856 AuxInfo=1/0/N:5,6,3,7,1,10,14,13/CRV:1.3,2.3,7.3/rA:21nCHCHC3C3CHHCHHCC3HHHHHHH/rB:s1;s1;s3;s3;s5;s6;s7;s7;s7;s10;s10;s10;s1s13;s6;s3;s13;s14;s1;s13;s5;/rC:-1.9901,.5753,.0955;-2.1669,.7544,1.1616;-1.8486,-.9656,-.174;-2.6569,-1.5081,.3242;-.453,-1.2857,.34;.6429,-1.224,-.4513;1.9355,-.6907,.0727;2.0897,-.9451,1.1265;2.8041,-1.0366,-.4974;1.8328,.8605,-.0915;1.8833,1.1225,-1.1549;2.6738,1.3568,.4011;.4986,1.4382,.5115;-.6622,1.122,-.3158;.5279,-1.2838,-1.5348;-1.9134,-1.1622,-1.249;.356,1.1502,1.5561;-.5546,1.3651,-1.3777;-2.8061,1.0082,-.4937;.6208,2.5392,.4708;-.3246,-1.2986,1.4237; -312.05622181 380.83062966 -692.88685147 -1162.64834272 469.76149126 -621.69070642 309.63448461 2.00782128 29.999976005927 29.999976005927 59.999952011855 -34.152603342925 -1.963312434534 -36.115915777458 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -286.3362 -283.8072 -283.6890 -283.5816 -283.4050 -283.3510 -283.3200 -282.8417 -29.0364 -27.0609 -26.9442 -24.2381 -23.7758 -21.2925 -21.1382 -20.3447 -18.6573 -18.3422 -17.8685 -16.9256 -16.5309 -16.4201 -16.1333 -15.3967 -15.1310 -14.7580 -14.5186 -14.1299 -13.8823 -11.8107 -8.1234 -4.7231 -2.9989 -2.6636 -2.4522 -1.8230 -1.3855 -1.2635 -1.2138 -1.0457 -0.8726 -0.6167 -0.5357 0.0246 0.2835 0.3853 0.4994 1.2813 1.6553 1.7993 2.1786 2.4644 2.7348 3.0597 3.3545 3.4277 3.6125 3.9459 4.3144 4.7882 5.0851 5.3707 5.6874 5.9136 6.5011 6.9781 7.1887 7.3264 7.5976 7.9528 8.0096 8.1920 8.3053 8.4247 8.5171 8.7571 8.8469 8.9676 9.1378 9.2598 9.3022 9.6074 9.8437 10.0374 10.2884 10.6153 10.9359 11.4136 11.6336 12.4750 13.2789 13.8822 14.3446 15.0077 15.8057 15.8299 16.0765 16.2776 16.4992 17.0800 17.7929 18.2698 18.4822 19.4130 19.5584 19.7676 19.9238 20.7760 21.2600 21.6001 21.6414 22.1268 22.7135 22.8870 23.0191 23.4349 23.9140 24.3764 24.5896 24.8600 25.0268 25.2871 25.4373 25.6534 25.7107 25.9202 26.0601 26.4172 26.7702 26.9932 27.5098 27.7363 27.8177 28.0856 28.4612 28.6913 28.9985 29.6217 29.9527 30.1147 30.3165 30.7016 30.8876 31.0238 31.7700 31.8398 32.1078 32.4012 33.1454 33.4922 33.7395 34.0444 34.2883 34.4344 34.9024 35.4133 35.5540 35.7744 36.0667 36.1505 36.9277 37.1831 37.8814 38.3520 38.5523 39.1208 39.4886 40.0416 40.8875 41.0274 41.7029 42.3884 42.7647 44.6634 45.7356 46.7229 49.3031 52.4581 54.9865 55.3306 56.8495 58.1882 58.3553 58.5001 59.4568 59.7251 60.2784 60.4415 60.9318 61.1540 61.9554 62.1008 62.4617 63.1579 63.8067 64.1123 64.3054 64.4596 64.9580 65.3742 65.6987 66.0004 66.7261 66.8647 67.1211 67.3413 67.9552 68.2417 68.4047 69.3451 69.6016 69.6560 70.4082 70.5856 70.8435 71.1274 71.3203 71.4186 71.9197 72.3273 72.8009 73.3082 73.3617 73.9549 74.0979 74.7107 74.8644 75.1826 75.7938 76.1760 76.3460 76.7219 77.2594 77.7382 77.8925 78.3932 78.8867 78.9403 79.2350 79.4226 79.5725 79.8500 79.9213 80.4605 80.7499 81.2807 81.5293 81.6801 81.9527 82.1391 82.5574 82.6525 82.8140 83.1630 83.5442 83.6416 84.2517 84.6245 84.7524 85.3128 85.8456 86.2451 86.3600 86.5989 87.6325 87.9845 88.1565 88.3060 88.7786 89.0871 89.4784 90.0360 90.0755 90.8135 91.0022 91.6084 91.9177 92.3149 92.4937 93.2338 93.7002 93.7357 94.5526 94.9964 95.2977 95.4941 95.9765 96.1296 96.5138 96.7179 97.1449 97.5672 97.6424 98.1618 98.1839 98.3207 98.6142 99.1193 99.4782 99.8289 100.2142 100.6033 100.9578 101.1816 101.5046 101.7671 102.4370 102.5553 102.6128 102.9390 103.3479 103.9578 104.0858 104.3636 104.6296 104.9703 105.3069 105.6111 105.9888 106.3236 106.5718 107.1510 107.3611 107.7308 108.1856 108.4320 108.9783 109.2738 109.6912 110.1233 110.2983 110.9878 111.1011 111.3188 111.6250 112.1037 112.1482 112.5945 113.1437 113.5898 113.7351 114.3897 114.6096 115.0716 115.4418 115.7150 116.3642 117.4456 117.7527 117.9807 118.4538 118.9087 119.2132 120.0349 120.2542 121.1498 121.9356 122.3272 123.0445 123.5308 124.3132 124.4288 125.8167 126.2324 126.8035 127.1153 127.8904 128.2408 128.5924 128.9169 129.6424 130.3873 130.7416 131.0104 131.2394 131.9620 132.2169 132.3449 133.2220 134.5657 134.7254 135.6757 136.2194 136.6978 137.7589 138.3870 139.3162 139.7094 140.4694 140.9798 141.6720 142.2741 142.5226 143.4099 143.6001 143.7999 144.2788 144.3913 144.9355 145.0092 146.3251 146.7693 148.6068 149.6593 150.8770 152.0054 152.3114 156.8915 157.3838 158.8764 159.4516 160.2923 160.8702 161.8910 291.7510 300.0752 327.1450 331.7858 346.3278 347.4068 353.7119 366.1084 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C H C H C C C H H C H H C C H H H H H H H -0.160725 0.154347 -0.168901 0.152677 -0.108094 -0.127256 -0.172603 0.140876 0.154030 -0.196679 0.138455 0.153982 -0.171715 0.033159 0.173454 0.144695 0.149672 0.203252 0.160889 0.184169 0.162318 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C H C H C C C H H C H H C C H H H H H H H 0.089453 0.007905 0.091942 0.000334 0.098822 0.076758 0.072113 0.000126 0.007341 0.109482 -0.005929 0.000670 0.070831 0.329564 -0.011876 0.001411 0.004850 0.014074 0.010034 0.042712 -0.010616 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C H C H C C C H H C H H C C H H H H H H H 6.1607 0.8457 6.1689 0.8473 6.1081 6.1273 6.1726 0.8591 0.8460 6.1967 0.8615 0.8460 6.1717 5.9668 0.8265 0.8553 0.8503 0.7967 0.8391 0.8158 0.8377 6.0000 1.0000 6.0000 1.0000 6.0000 6.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.1607 0.1543 -0.1689 0.1527 -0.1081 -0.1273 -0.1726 0.1409 0.1540 -0.1967 0.1385 0.1540 -0.1717 0.0332 0.1735 0.1447 0.1497 0.2033 0.1609 0.1842 0.1623 3.8358 0.9905 3.8812 0.9867 3.8242 3.8329 3.8863 0.9939 0.9878 3.8656 0.9903 0.9852 3.8853 3.5946 0.9855 0.9938 0.9937 0.9730 0.9868 0.9783 0.9935 3.8358 0.9905 3.8812 0.9867 3.8242 3.8329 3.8863 0.9939 0.9878 3.8656 0.9903 0.9852 3.8853 3.5946 0.9855 0.9938 0.9937 0.9730 0.9868 0.9783 0.9935 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9537 0.8903 0.9888 0.9471 0.9605 0.9544 0.9639 1.6142 0.2037 0.9484 0.9906 0.1476 0.9415 0.9631 0.9541 0.9114 0.9616 0.9559 0.8974 1.0768 0.9520 0.8850 0.9315 0 1 0 2 0 13 0 18 2 3 2 4 2 15 4 5 4 13 4 20 5 6 5 13 5 14 6 7 6 8 6 9 9 10 9 11 9 12 12 13 12 16 12 19 13 17 -0.018897233 -312.075119039718 0.49948 -0.87088 -0.37140 1.93027 -1.03467 0.89560 0.14651 -0.26895 -0.12244 0.97726 2.48400