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:-2.0028,.7095,.072;-2.1757,.7962,1.1486;-1.7472,-.9699,-.171;-2.6261,-1.375,.3372;-.4103,-1.3736,.3801;.6747,-1.2675,-.3996;1.9861,-.7068,.0657;2.1825,-.9285,1.12;2.8471,-1.0385,-.5225;1.7946,.8313,-.1248;1.8279,1.0937,-1.1881;2.6031,1.3787,.3671;.436,1.331,.499;-.7561,1.2743,-.3416;.5149,-1.1907,-1.4796;-1.8309,-1.1405,-1.2462;.2522,.8832,1.4778;-.6563,1.6315,-1.3712;-2.8708,.9926,-.5244;.5542,2.4262,.6634;-.3176,-1.4489,1.4631; Method DFT(GTOs) Exchange M062X Correlation M062X PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.540000 ScalDFX 0.460000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 535 RIJ-COSX (HFX calculated with COS-X)) on IntName orca_input_point_57 HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 422 ENuc 379.0658554060 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 1.982e-04 Time for diagonalization 0.021 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.019 sec Total time needed 0.041 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:-2.0028,.7095,.072;-2.1757,.7962,1.1486;-1.7472,-.9699,-.171;-2.6261,-1.375,.3372;-.4103,-1.3736,.3801;.6747,-1.2675,-.3996;1.9861,-.7068,.0657;2.1825,-.9285,1.12;2.8471,-1.0385,-.5225;1.7946,.8313,-.1248;1.8279,1.0937,-1.1881;2.6031,1.3787,.3671;.436,1.331,.499;-.7561,1.2743,-.3416;.5149,-1.1907,-1.4796;-1.8309,-1.1405,-1.2462;.2522,.8832,1.4778;-.6563,1.6315,-1.3712;-2.8708,.9926,-.5244;.5542,2.4262,.6634;-.3176,-1.4489,1.4631; 1 1 m062x cc-pVTZ EnGrad 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:-2.0028,.7095,.072;-2.1757,.7962,1.1486;-1.7472,-.9699,-.171;-2.6261,-1.375,.3372;-.4103,-1.3736,.3801;.6747,-1.2675,-.3996;1.9861,-.7068,.0657;2.1825,-.9285,1.12;2.8471,-1.0385,-.5225;1.7946,.8313,-.1248;1.8279,1.0937,-1.1881;2.6031,1.3787,.3671;.436,1.331,.499;-.7561,1.2743,-.3416;.5149,-1.1907,-1.4796;-1.8309,-1.1405,-1.2462;.2522,.8832,1.4778;-.6563,1.6315,-1.3712;-2.8708,.9926,-.5244;.5542,2.4262,.6634;-.3176,-1.4489,1.4631; -312.27619546 379.06585541 -691.34205086 -1158.90994193 467.56789107 -622.30103542 310.02483996 2.00726186 29.999991837721 29.999991837721 59.999983675442 -23.082279791580 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 -295.1322 -292.6503 -292.5484 -292.4036 -291.7804 -291.2593 -291.2033 -291.1004 -31.2295 -29.0856 -28.8215 -26.2021 -25.6065 -23.2818 -22.8817 -21.7247 -20.4559 -19.9480 -19.3163 -18.3069 -17.9644 -17.8719 -17.3716 -16.7459 -16.5738 -16.0823 -15.9878 -15.3474 -14.9898 -12.4626 -7.4770 -3.4592 -2.5000 -2.1528 -1.9121 -1.2988 -1.1166 -0.8393 -0.7485 -0.5183 -0.2719 -0.0582 0.0494 0.5188 1.0464 1.1304 1.2234 1.8958 2.3599 2.5703 3.0641 3.2358 3.3887 3.7451 4.1003 4.2488 4.4658 4.6760 5.1925 5.4626 5.8919 6.1062 6.3190 6.7260 6.8800 7.2611 7.6953 7.8151 8.2224 8.4397 8.5406 8.6506 8.9269 9.0446 9.2413 9.4098 9.5352 9.7788 9.8259 9.8877 10.0016 10.5040 10.6678 10.9911 11.1063 11.5342 11.9073 12.0624 12.3908 12.8690 14.1255 14.4671 15.2210 15.5469 15.8494 16.2022 16.4909 16.6822 17.3121 17.7720 18.6559 18.8532 19.2607 20.0486 20.2578 20.5933 20.9426 21.4831 21.9299 22.1159 22.4129 23.0157 23.2788 23.6463 23.8735 24.3006 24.5859 24.7818 25.0369 25.1058 25.4550 25.7930 26.1892 26.3435 26.5027 26.9035 27.0245 27.2728 27.4925 27.5891 27.8924 28.2542 28.6072 28.7416 28.9656 29.3613 29.6076 30.2767 30.6700 30.7251 30.9719 31.0183 31.4265 31.6640 31.9712 32.4608 32.7425 32.9851 33.5826 33.9477 34.3029 34.6975 34.8851 35.0623 35.2073 35.8963 35.9811 36.2732 36.6409 36.8411 37.1107 38.0859 38.1977 38.5618 38.9609 39.2966 40.0632 40.4818 40.8458 41.5128 41.8877 43.1391 43.4417 45.3546 45.9500 46.9890 49.8625 53.4719 54.8124 55.8463 56.5379 57.5688 58.2214 58.5594 59.0705 59.2459 60.0161 60.3089 61.2185 61.3938 61.5980 62.2362 62.5613 62.6875 62.9855 64.0590 64.4452 64.9009 65.0929 65.6373 66.0408 66.5334 66.7522 67.3602 67.5081 67.8773 68.3523 68.5849 68.6624 69.3729 69.5670 69.7176 69.9181 70.5536 70.9615 71.2174 71.5820 72.0315 72.3581 72.7646 73.0470 73.3769 73.8141 74.1732 74.5968 74.8177 75.0870 75.2250 75.5867 75.8680 76.2032 77.0086 77.0983 77.5222 77.8778 78.1167 78.2682 78.6929 78.7740 78.8874 79.3377 79.4262 79.5974 80.1373 80.3873 80.5952 81.0290 81.3697 81.5403 81.9020 82.0756 82.5767 82.6588 83.0249 83.1096 83.4231 83.6820 84.0996 84.2589 84.4210 84.7510 84.7956 86.0845 86.1948 86.4542 87.4037 87.9368 88.1967 88.4164 88.5382 88.7198 89.2576 89.8979 89.9743 90.1892 90.5137 90.7841 91.0602 91.2640 92.1284 92.4075 93.0150 93.1963 93.6329 93.9776 94.1533 94.3214 94.7422 95.1454 95.4126 96.0498 96.2349 96.2898 96.7797 97.3690 97.5282 97.7290 98.2528 98.5550 98.8346 99.2591 99.8129 100.0241 100.4285 100.6862 100.8874 101.1770 101.6972 101.8278 102.2407 102.4106 102.6390 103.0382 103.4127 103.6134 103.8736 104.1780 104.4894 104.7014 104.9170 105.3707 105.6277 105.9789 106.0906 106.1779 106.7869 107.0717 107.4746 108.2648 108.4587 108.6767 108.8859 109.3132 109.7384 110.0666 110.4357 110.7758 111.0647 111.5287 111.8685 112.0460 112.3880 112.8140 113.1601 113.9574 113.9945 114.3680 114.8607 115.7910 116.3085 116.8241 117.0544 117.2451 117.6270 118.6836 119.1347 120.0836 120.4055 121.3437 121.7346 121.8454 123.3250 123.9698 124.5039 124.9013 125.4392 126.2667 126.8847 127.3213 127.5045 127.8156 128.4751 128.7384 129.1275 129.5826 129.8051 129.9974 130.5615 131.1719 132.5263 132.6325 133.1381 133.6988 135.6386 136.0486 137.1003 137.4073 137.5133 138.3490 139.1236 139.6945 140.0247 140.7048 140.8282 141.1474 141.6921 141.8812 142.2975 143.2379 143.6651 144.4202 145.7598 146.7145 147.5191 149.2049 149.3473 150.9012 154.2633 154.6057 155.3017 156.5785 157.8025 158.4695 158.8059 291.7764 297.8254 325.7489 331.1498 341.3838 346.6476 358.3028 370.6330 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 -0.322092 0.224351 -0.282665 0.203120 -0.166862 -0.132571 -0.299988 0.182969 0.184950 -0.281641 0.181711 0.189035 -0.279076 0.108511 0.185702 0.204305 0.189072 0.267572 0.203671 0.231484 0.208443 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 0.122855 0.014817 0.155539 0.004459 0.026847 0.049572 0.069084 -0.002075 0.000588 0.108160 -0.008916 0.000436 0.080791 0.326232 -0.016754 -0.000914 0.006766 0.024710 0.007495 0.051539 -0.021231 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 6.3221 0.7756 6.2827 0.7969 6.1669 6.1326 6.3000 0.8170 0.8150 6.2816 0.8183 0.8110 6.2791 5.8915 0.8143 0.7957 0.8109 0.7324 0.7963 0.7685 0.7916 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 -0.3221 0.2244 -0.2827 0.2031 -0.1669 -0.1326 -0.3000 0.1830 0.1850 -0.2816 0.1817 0.1890 -0.2791 0.1085 0.1857 0.2043 0.1891 0.2676 0.2037 0.2315 0.2084 3.7392 0.9426 3.7689 0.9507 3.6195 3.6540 3.7753 0.9609 0.9598 3.7277 0.9560 0.9533 3.7530 3.3286 0.9574 0.9502 0.9661 0.9192 0.9603 0.9432 0.9524 3.7392 0.9426 3.7689 0.9507 3.6195 3.6540 3.7753 0.9609 0.9598 3.7277 0.9560 0.9533 3.7530 3.3286 0.9574 0.9502 0.9661 0.9192 0.9603 0.9432 0.9524 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.9216 0.7292 1.0879 0.9466 0.9409 0.9489 0.1443 0.9427 1.6875 0.9265 0.9287 0.9385 0.9533 0.9573 0.8905 0.9474 0.9452 0.8597 1.0286 0.9397 0.8654 0.8977 0 1 0 2 0 13 0 18 2 3 2 4 2 13 2 15 4 5 4 20 5 6 5 14 6 7 6 8 6 9 9 10 9 11 9 12 12 13 12 16 12 19 13 17 -312.276195455496 0.28519 -1.07682 -0.79163 1.94750 -0.62859 1.31891 0.22951 -0.37659 -0.14708 1.54526 3.92775