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:-1.9989,.5193,.1076;-2.1855,.7356,1.1629;-1.9913,-1.0118,-.1554;-2.6813,-1.6023,.4481;-.5399,-1.0889,.2753;.593,-1.0804,-.5178;1.9031,-.6347,.0494;1.9985,-.9613,1.0904;2.7411,-1.0438,-.521;1.9253,.9323,-.0111;2.0958,1.2517,-1.0456;2.7571,1.3132,.5873;.5701,1.4751,.4816;-.5105,.7267,-.2482;.5104,-1.2782,-1.5859;-2.1282,-1.2498,-1.214;.4566,1.385,1.5672;-.401,.8093,-1.333;-2.6725,1.1146,-.5148;.48,2.5413,.2299;-.3813,-1.0432,1.3535; 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_117 HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 422 ENuc 387.2181450014 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 1.781e-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 0.015 sec Total time needed 0.037 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:-1.9989,.5193,.1076;-2.1855,.7356,1.1629;-1.9913,-1.0118,-.1554;-2.6813,-1.6023,.4481;-.5399,-1.0889,.2753;.593,-1.0804,-.5178;1.9031,-.6347,.0494;1.9985,-.9613,1.0904;2.7411,-1.0438,-.521;1.9253,.9323,-.0111;2.0958,1.2517,-1.0456;2.7571,1.3132,.5873;.5701,1.4751,.4816;-.5105,.7267,-.2482;.5104,-1.2782,-1.5859;-2.1282,-1.2498,-1.214;.4566,1.385,1.5672;-.401,.8093,-1.333;-2.6725,1.1146,-.5148;.48,2.5413,.2299;-.3813,-1.0432,1.3535; 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:-1.9989,.5193,.1076;-2.1855,.7356,1.1629;-1.9913,-1.0118,-.1554;-2.6813,-1.6023,.4481;-.5399,-1.0889,.2753;.593,-1.0804,-.5178;1.9031,-.6347,.0494;1.9985,-.9613,1.0904;2.7411,-1.0438,-.521;1.9253,.9323,-.0111;2.0958,1.2517,-1.0456;2.7571,1.3132,.5873;.5701,1.4751,.4816;-.5105,.7267,-.2482;.5104,-1.2782,-1.5859;-2.1282,-1.2498,-1.214;.4566,1.385,1.5672;-.401,.8093,-1.333;-2.6725,1.1146,-.5148;.48,2.5413,.2299;-.3813,-1.0432,1.3535; -312.31876262 387.21814500 -699.53690762 -1174.95151390 475.41460628 -622.36955420 310.05079158 2.00731484 30.000002460917 30.000002460917 60.000004921834 -23.110519015195 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 -293.8009 -293.4476 -293.2273 -291.9894 -291.8598 -291.6808 -291.6761 -291.5423 -32.0611 -29.4395 -28.4865 -26.3551 -25.4281 -23.1427 -22.9817 -22.5409 -20.0731 -20.0127 -19.5648 -18.4003 -18.1224 -17.7947 -17.4740 -16.7534 -16.3655 -15.8781 -15.7486 -15.5372 -15.1199 -14.3175 -5.1959 -3.8969 -2.4610 -2.2096 -1.8709 -1.3095 -0.7715 -0.5691 -0.5143 -0.4590 -0.1806 -0.0649 0.2242 0.6587 0.8995 1.0522 1.1253 1.8839 2.0659 2.4119 2.5754 2.9017 3.4949 3.5852 3.8633 4.0127 4.1354 4.6541 4.8656 5.5151 5.7738 5.9673 6.1790 7.1543 7.2994 7.6538 8.0935 8.1955 8.2725 8.4510 8.5831 8.7309 8.8871 9.0324 9.1839 9.3393 9.5439 9.6331 9.7000 9.8186 10.0972 10.2883 10.3517 10.5656 10.7742 11.2731 11.5859 11.9022 13.0884 13.5503 14.4572 14.8977 15.4236 16.1943 16.4776 16.9697 17.0420 17.7779 18.2354 18.4420 18.9773 19.6339 20.2401 20.5051 20.9073 21.0646 21.3823 21.7766 22.0734 22.4439 22.8370 23.0989 23.4716 23.7350 24.1264 24.5209 24.6054 24.8409 25.2034 25.3099 25.6923 26.2708 26.2745 26.4164 26.6359 27.0565 27.2242 27.4431 27.6623 27.7852 28.1328 28.2737 28.8786 29.1383 29.3893 29.5239 29.9171 30.2820 30.3907 30.7169 30.9320 31.2458 31.6517 31.9389 32.4103 32.7420 32.9504 33.1564 33.7355 34.0651 34.2283 34.4097 34.9846 35.1118 35.3349 35.7601 36.3051 36.4258 36.8024 37.1433 37.5640 38.1111 38.4490 38.5918 39.1391 39.5568 40.0593 40.5282 41.8445 42.2343 42.4813 43.1675 43.6240 44.6868 46.7033 47.4507 50.4584 52.2958 54.0174 55.5730 57.6210 58.3887 58.8082 59.4830 59.7525 60.1883 60.7653 60.9946 62.0632 62.4008 62.9975 63.2908 63.6577 63.6832 64.2706 64.5426 64.8406 65.3361 65.4376 65.8975 66.1641 66.4931 66.6224 66.8797 67.4353 67.9731 68.0768 68.4567 68.9602 69.3458 69.5268 69.7655 70.5820 70.8747 71.1158 71.5879 71.8208 72.3628 72.9228 73.1558 73.5305 73.9883 74.0702 74.7949 75.0900 75.3749 75.8626 76.0077 76.5519 76.7946 77.0491 77.2567 77.4654 77.8365 78.4720 79.0163 79.0460 79.2678 79.4420 79.7675 79.9860 80.4958 80.6631 80.8251 80.9156 81.1131 81.6361 81.9669 82.0868 82.2489 82.7610 82.9820 83.4766 83.7767 84.2273 84.3231 84.7535 84.9711 85.4284 85.6345 86.0468 86.5989 86.7455 86.9966 87.5030 87.6759 88.0811 88.4342 88.5080 88.8535 89.6990 89.8649 90.0858 90.9085 91.3748 92.0388 92.1508 92.5738 92.8552 93.3952 94.1703 94.3451 94.4703 94.5442 94.8916 95.2312 95.6053 96.0435 96.1404 96.2871 96.5228 96.9336 97.1813 97.3782 97.9594 98.5258 98.7449 99.1083 99.5422 99.6957 99.8962 100.1103 100.3732 100.7114 101.0309 101.3466 102.0416 102.1853 102.4032 102.8256 103.3345 103.5151 103.5863 103.9964 104.2454 104.6748 104.8168 105.1002 105.4288 105.5399 105.7638 106.3917 106.9396 107.5132 107.6845 107.7969 107.8792 108.3099 108.5235 108.8933 109.2122 109.3846 109.4810 110.0263 110.2347 110.9241 111.2761 111.5633 112.0826 112.6332 112.9868 113.0955 113.5873 114.0611 114.5786 114.9438 115.8579 116.1108 116.2908 116.4941 117.7410 117.9116 118.4322 118.8485 119.3478 120.1159 120.8583 121.3900 122.2353 122.5108 123.6600 124.6028 124.7825 124.8848 125.3601 126.2315 126.5689 127.0626 127.5325 127.9398 128.6835 128.8137 128.9786 129.6971 129.8648 130.6166 130.9854 131.7408 132.1036 132.4533 133.8430 133.9744 134.6885 135.1540 136.6451 137.0368 137.5231 138.0384 138.5400 139.1835 139.2173 139.8060 140.0610 140.5330 141.7128 142.0207 142.6057 143.1939 143.7444 144.3359 144.5552 145.2667 146.1833 148.3687 148.9771 150.1577 150.6576 153.5400 154.1732 155.4785 156.2588 157.1946 157.3847 158.7521 300.3025 304.8399 323.7039 329.1817 342.9026 351.3027 354.0158 358.7752 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 -0.231885 0.188117 -0.284976 0.188050 -0.069946 -0.017330 -0.313788 0.190232 0.190572 -0.270418 0.184351 0.189695 -0.298188 -0.116216 0.237682 0.188636 0.189948 0.234470 0.187934 0.207898 0.225162 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 0.107471 0.000560 0.108518 -0.000409 0.113749 0.181578 0.084610 0.003681 0.007690 0.096787 -0.005110 0.001081 0.065264 0.190372 0.006455 0.000265 -0.001470 0.005984 -0.001093 0.018824 0.015191 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 6.2319 0.8119 6.2850 0.8120 6.0699 6.0173 6.3138 0.8098 0.8094 6.2704 0.8156 0.8103 6.2982 6.1162 0.7623 0.8114 0.8101 0.7655 0.8121 0.7921 0.7748 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 -0.2319 0.1881 -0.2850 0.1880 -0.0699 -0.0173 -0.3138 0.1902 0.1906 -0.2704 0.1844 0.1897 -0.2982 -0.1162 0.2377 0.1886 0.1899 0.2345 0.1879 0.2079 0.2252 3.7193 0.9629 3.7501 0.9611 3.6295 3.5749 3.7885 0.9559 0.9607 3.7257 0.9549 0.9540 3.7476 3.5844 0.9344 0.9627 0.9556 0.9425 0.9566 0.9487 0.9478 3.7193 0.9629 3.7501 0.9611 3.6295 3.5749 3.7885 0.9559 0.9607 3.7257 0.9549 0.9540 3.7476 3.5844 0.9344 0.9627 0.9556 0.9425 0.9566 0.9487 0.9478 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.9562 0.8817 0.8841 0.9446 0.9545 0.9123 0.9582 1.2436 0.4763 0.9274 0.9605 0.3439 0.9158 0.9514 0.9527 0.8726 0.9505 0.9481 0.9066 0.9409 0.9474 0.9193 0.9000 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 -312.318762621532 0.55281 -0.67780 -0.12499 1.84598 -1.89654 -0.05055 0.21085 -0.38331 -0.17247 0.21891 0.55643