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:-2.0033,.7199,.0815;-2.2084,.8756,1.1444;-1.7655,-.9274,-.1434;-2.6195,-1.3709,.3732;-.4302,-1.3542,.4098;.6982,-1.2844,-.3637;2.0094,-.6869,.0715;2.2231,-.8799,1.1281;2.8593,-1.0205,-.5276;1.8026,.8995,-.1435;1.8619,1.1329,-1.2117;2.6174,1.4255,.3578;.4258,1.2756,.4344;-.7392,1.3189,-.3685;.5307,-1.207,-1.4426;-1.8524,-1.1282,-1.2139;.0639,.1721,.6839;-.5959,1.3262,-1.4534;-2.8679,.9944,-.524;.3614,1.6599,1.4595;-.3475,-1.5161,1.4867; Method DFT(GTOs) Exchange B88 XAlpha 0.666667 XBeta 0.004200 Correlation LYP LDAOpt VWN-5 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.200000 ScalDFX 0.720000 ScalDFC 0.810000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF NL short-range parameter 4.800000 RI-approximation to the Coulomb term is turned on functions 535 RIJ-COSX (HFX calculated with COS-X)) on IntName orca_input_point_24 HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 422 ENuc 381.5287403882 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 2.112e-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 0.042 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:-2.0033,.7199,.0815;-2.2084,.8756,1.1444;-1.7655,-.9274,-.1434;-2.6195,-1.3709,.3732;-.4302,-1.3542,.4098;.6982,-1.2844,-.3637;2.0094,-.6869,.0715;2.2231,-.8799,1.1281;2.8593,-1.0205,-.5276;1.8026,.8995,-.1435;1.8619,1.1329,-1.2117;2.6174,1.4255,.3578;.4258,1.2756,.4344;-.7392,1.3189,-.3685;.5307,-1.207,-1.4426;-1.8524,-1.1282,-1.2139;.0639,.1721,.6839;-.5959,1.3262,-1.4534;-2.8679,.9944,-.524;.3614,1.6599,1.4595;-.3475,-1.5161,1.4867; 1 1 b3lyp 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:-2.0033,.7199,.0815;-2.2084,.8756,1.1444;-1.7655,-.9274,-.1434;-2.6195,-1.3709,.3732;-.4302,-1.3542,.4098;.6982,-1.2844,-.3637;2.0094,-.6869,.0715;2.2231,-.8799,1.1281;2.8593,-1.0205,-.5276;1.8026,.8995,-.1435;1.8619,1.1329,-1.2117;2.6174,1.4255,.3578;.4258,1.2756,.4344;-.7392,1.3189,-.3685;.5307,-1.207,-1.4426;-1.8524,-1.1282,-1.2139;.0639,.1721,.6839;-.5959,1.3262,-1.4534;-2.8679,.9944,-.524;.3614,1.6599,1.4595;-.3475,-1.5161,1.4867; -312.18079453 381.52874039 -693.70953492 -1163.81350723 470.10397231 -622.12372308 309.94292855 2.00722025 29.999909319392 29.999909319392 59.999818638783 -36.289569703472 -2.307150944298 -38.596720647770 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 -283.9449 -282.4249 -282.4204 -282.3650 -282.3049 -281.9938 -281.8818 -281.6950 -28.7220 -26.5612 -26.1392 -23.7885 -23.2232 -20.9180 -20.8305 -19.9883 -18.0952 -17.9831 -17.8625 -16.7296 -16.1794 -16.0858 -15.3213 -15.1535 -14.9333 -14.5008 -14.3999 -13.9917 -13.4829 -11.5188 -7.9621 -5.1524 -3.1849 -2.8939 -2.6940 -2.2180 -1.9509 -1.6505 -1.4865 -1.4297 -1.0217 -0.9863 -0.4756 -0.4212 -0.2657 0.2830 0.5985 1.1283 1.3246 1.4931 1.8352 2.2620 2.6772 2.8277 2.9469 3.0460 3.3876 3.5251 3.7687 4.6112 4.7373 4.7925 5.1976 5.2824 5.6382 5.8843 6.6836 6.9492 7.1810 7.3994 7.7944 7.8370 7.9144 8.1183 8.2411 8.3518 8.4340 8.5134 8.6932 8.8145 9.1965 9.2311 9.4068 9.5267 9.9189 10.4987 11.0559 11.4548 11.8842 12.9359 13.1077 13.4532 13.8166 14.4085 15.1138 15.2145 15.4424 16.1404 16.4131 16.9322 17.4328 17.5936 18.7825 18.9886 19.6293 19.8424 20.2867 20.5245 20.8602 21.1701 21.5276 21.9507 22.0734 22.1661 22.9028 23.1343 23.5435 23.9187 23.9928 24.1771 24.4374 24.7386 24.9136 25.2980 25.4712 26.0264 26.1262 26.3723 26.5223 26.8055 27.0044 27.2672 27.7186 28.1238 28.5122 28.6258 28.9847 29.2974 29.4911 29.7835 29.9068 30.4563 30.6987 30.7644 30.8817 31.6252 32.2107 32.5668 32.7794 33.2861 33.4127 33.7336 33.9733 34.1887 34.4895 34.6907 35.0669 35.2705 35.7407 36.6294 37.2214 37.4850 38.0362 38.2440 38.7326 38.8799 38.9679 39.9373 40.5163 40.6351 41.8774 41.9425 43.3666 44.1707 44.9827 47.0056 48.6601 52.0986 53.5932 54.8816 55.9936 56.7034 57.0177 57.7695 58.7788 59.1528 59.4922 59.7159 60.3592 60.5639 60.7728 61.3258 61.9639 62.0536 63.1071 63.2711 63.9686 64.4301 64.9884 65.3716 66.1569 66.3616 66.4005 66.8626 67.0558 67.1116 67.4511 67.6183 67.9830 68.7075 68.9465 69.3788 69.6474 69.8822 70.2186 70.5413 70.9979 71.3502 71.7211 72.4250 72.7530 72.9641 73.1461 73.6710 73.8479 74.0328 74.3469 74.9880 75.1320 76.0722 76.5017 76.8075 77.2210 77.2567 77.5539 77.8329 78.0813 78.3800 78.5911 78.9053 79.1331 79.4522 79.7155 79.9309 80.2396 80.6773 80.9377 81.2159 81.5372 81.7999 82.0163 82.2613 82.3583 82.8752 83.3569 83.6681 83.8552 84.1600 84.2485 84.6043 85.2661 85.7959 86.3418 86.4381 86.6244 87.4460 87.9290 88.2716 88.5694 88.7602 89.2213 89.9801 90.5001 90.5428 90.6598 90.8378 91.3526 91.8821 92.3151 92.7916 93.2495 93.5415 94.0031 94.7089 94.8303 94.9259 95.0713 95.5972 96.0062 96.3148 96.4783 97.1334 97.3679 97.8626 98.1697 98.3473 98.6326 98.9155 99.2481 99.9536 100.2755 100.7777 100.9172 101.0950 101.5560 101.7525 102.0525 102.3119 102.9399 103.0980 103.3206 103.5299 103.8322 104.2480 104.5223 104.7198 105.2938 105.5132 105.7385 106.0472 106.2166 106.5779 107.2225 107.3758 108.0361 108.5172 108.9877 109.2009 109.6415 109.9660 110.2145 110.6754 110.7329 111.2293 111.4348 111.8875 112.2214 112.4562 112.7868 113.5074 113.7654 114.3925 114.5488 114.9481 115.7812 116.1085 116.3691 116.7686 117.0834 117.5037 117.6402 118.6395 118.8733 119.8127 120.7644 121.0879 121.4961 122.1785 122.8782 123.5409 124.6066 124.9545 125.8169 126.0110 126.7622 126.9897 127.5000 128.1399 128.3228 129.1182 129.3576 129.6042 129.9990 130.6325 130.7826 131.2990 131.7468 132.8871 133.5665 134.5732 134.6897 135.9812 136.3060 136.8374 138.0619 138.0993 138.4987 139.1532 139.8339 140.2712 140.9792 141.2142 141.7365 142.3837 142.5947 143.1588 143.7090 143.9618 144.7431 144.8179 145.9587 147.8105 148.1011 148.8864 150.4223 151.3352 154.1839 155.0062 156.1707 158.1061 158.2697 159.7997 160.5748 164.6442 290.3960 304.3936 324.4573 329.5552 337.9581 339.5069 357.8921 358.3390 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 -0.190137 0.152431 -0.213889 0.165076 -0.090891 -0.049422 -0.184619 0.136921 0.154067 -0.207727 0.139476 0.154862 -0.112345 0.051047 0.146573 0.150763 0.116149 0.171341 0.168809 0.180111 0.161403 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 0.116987 0.001436 0.131848 0.004036 0.060055 0.129311 0.094160 -0.004696 -0.002151 0.118383 -0.009249 -0.002040 0.102943 0.241974 -0.009657 -0.005646 0.004994 0.006019 0.004502 0.024217 -0.007426 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 6.1901 0.8476 6.2139 0.8349 6.0909 6.0494 6.1846 0.8631 0.8459 6.2077 0.8605 0.8451 6.1123 5.9490 0.8534 0.8492 0.8839 0.8287 0.8312 0.8199 0.8386 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 -0.1901 0.1524 -0.2139 0.1651 -0.0909 -0.0494 -0.1846 0.1369 0.1541 -0.2077 0.1395 0.1549 -0.1123 0.0510 0.1466 0.1508 0.1161 0.1713 0.1688 0.1801 0.1614 3.8316 0.9869 3.8822 0.9782 3.7798 3.7833 3.8433 0.9907 0.9804 3.8697 0.9898 0.9838 3.7775 3.6638 0.9899 0.9862 1.0718 0.9832 0.9787 0.9885 0.9926 3.8316 0.9869 3.8822 0.9782 3.7798 3.7833 3.8433 0.9907 0.9804 3.8697 0.9898 0.9838 3.7775 3.6638 0.9899 0.9862 1.0718 0.9832 0.9787 0.9885 0.9926 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.9566 0.7850 1.0741 0.9533 0.9477 1.0215 0.9610 1.5533 0.1989 0.9298 0.9886 0.9540 0.9625 0.9609 0.8782 0.9670 0.9579 0.9636 1.2507 0.6047 0.9123 0.1178 0.9447 0 1 0 2 0 13 0 18 2 3 2 4 2 15 4 5 4 16 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 16 13 17 -312.180794528525 0.02443 -0.40021 -0.37578 0.43529 0.04511 0.48040 0.24434 -0.27137 -0.02703 0.61051 1.55180