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:-2.002,.7252,.0802;-2.2041,.8729,1.1448;-1.7604,-.9303,-.1444;-2.619,-1.3622,.3746;-.4293,-1.3581,.4084;.6974,-1.2846,-.3644;2.0088,-.6871,.0703;2.2222,-.8792,1.1272;2.8592,-1.022,-.5275;1.8014,.8968,-.1441;1.8604,1.1325,-1.2119;2.6154,1.4249,.3566;.4247,1.2705,.4391;-.7439,1.3195,-.3712;.5306,-1.2091,-1.4435;-1.8502,-1.1271,-1.215;.0777,.2048,.76;-.605,1.347,-1.4562;-2.8691,.9918,-.525;.368,1.7166,1.4406;-.3475,-1.5177,1.4857; 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_26 HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 422 ENuc 381.2858388644 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 2.097e-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 0.019 sec Total time needed 0.048 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:-2.002,.7252,.0802;-2.2041,.8729,1.1448;-1.7604,-.9303,-.1444;-2.619,-1.3622,.3746;-.4293,-1.3581,.4084;.6974,-1.2846,-.3644;2.0088,-.6871,.0703;2.2222,-.8792,1.1272;2.8592,-1.022,-.5275;1.8014,.8968,-.1441;1.8604,1.1325,-1.2119;2.6154,1.4249,.3566;.4247,1.2705,.4391;-.7439,1.3195,-.3712;.5306,-1.2091,-1.4435;-1.8502,-1.1271,-1.215;.0777,.2048,.76;-.605,1.347,-1.4562;-2.8691,.9918,-.525;.368,1.7166,1.4406;-.3475,-1.5177,1.4857; 1 1 b3lyp 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:-2.002,.7252,.0802;-2.2041,.8729,1.1448;-1.7604,-.9303,-.1444;-2.619,-1.3622,.3746;-.4293,-1.3581,.4084;.6974,-1.2846,-.3644;2.0088,-.6871,.0703;2.2222,-.8792,1.1272;2.8592,-1.022,-.5275;1.8014,.8968,-.1441;1.8604,1.1325,-1.2119;2.6154,1.4249,.3566;.4247,1.2705,.4391;-.7439,1.3195,-.3712;.5306,-1.2091,-1.4435;-1.8502,-1.1271,-1.215;.0777,.2048,.76;-.605,1.347,-1.4562;-2.8691,.9918,-.525;.368,1.7166,1.4406;-.3475,-1.5177,1.4857; -312.18177004 381.28583886 -693.46760890 -1163.37057101 469.90296210 -622.12973483 309.94796479 2.00720703 29.999913748974 29.999913748974 59.999827497949 -36.289819133584 -2.306742176920 -38.596561310504 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 -284.0636 -282.4244 -282.3762 -282.3619 -282.2942 -281.8963 -281.8358 -281.6257 -28.6511 -26.5227 -26.1256 -23.7596 -23.2136 -20.9759 -20.8020 -19.9365 -18.1026 -17.9224 -17.8636 -16.6999 -16.1830 -16.0917 -15.3170 -15.1390 -14.9167 -14.5343 -14.3778 -13.9372 -13.5001 -11.4281 -8.1182 -5.0955 -3.1783 -2.9064 -2.6848 -2.2398 -1.9537 -1.6639 -1.4941 -1.4240 -1.0381 -0.9823 -0.4412 -0.4142 -0.2571 0.2923 0.6055 1.2228 1.3032 1.5867 1.9081 2.1354 2.6579 2.8455 2.9697 3.0348 3.4107 3.5551 3.7215 4.5843 4.7454 4.7944 5.2044 5.2747 5.7228 5.9215 6.6646 7.0016 7.1913 7.4270 7.7925 7.8721 7.9080 8.1309 8.2643 8.3936 8.4456 8.5634 8.6929 8.8166 9.2402 9.2580 9.4340 9.5530 9.9199 10.4397 11.0057 11.4281 11.8826 12.7513 13.0735 13.4873 13.8389 14.4623 14.9987 15.1922 15.3959 16.1940 16.4585 16.8453 17.4194 17.7999 18.8223 18.9672 19.5516 19.8731 20.3397 20.5296 20.9525 21.1326 21.3891 21.9273 22.1402 22.2470 22.8273 23.1398 23.5536 23.8855 24.0155 24.1106 24.4869 24.7555 24.8755 25.3220 25.4655 25.8472 26.1030 26.4226 26.4680 26.7183 27.0384 27.2976 27.6911 28.1467 28.5608 28.6947 29.0625 29.3487 29.4618 29.7558 29.9767 30.4805 30.7239 30.7828 30.9012 31.5838 32.1005 32.4206 32.8108 33.2483 33.3761 33.7709 33.9263 34.0680 34.4859 34.7130 34.9849 35.2859 35.7038 36.5917 37.2906 37.4941 38.1042 38.2546 38.6730 38.7778 38.9368 39.8339 40.5738 40.7757 41.7859 42.0732 43.3066 44.2934 45.0681 46.9156 48.5989 52.3006 53.3102 54.9585 55.8700 56.6330 57.0566 57.7523 58.7862 59.0314 59.1911 59.8238 60.2216 60.6784 60.9009 61.2948 61.9128 62.1311 63.0165 63.4734 63.9315 64.4790 64.9657 65.4050 66.1611 66.2143 66.3938 66.9150 66.9860 67.1409 67.4362 67.6761 68.0433 68.7331 69.0715 69.3001 69.6666 69.8921 70.3105 70.5953 70.9891 71.2831 71.6628 72.3314 72.8299 72.9670 73.3292 73.6127 73.7175 73.9254 74.3458 74.9883 75.1335 76.1057 76.5143 76.6915 77.1628 77.2904 77.5851 77.7223 78.0269 78.3137 78.5858 78.8585 79.1479 79.4170 79.5446 79.9252 80.2539 80.7385 80.9121 81.2022 81.4646 81.8061 81.8718 82.0794 82.3198 82.8850 83.3077 83.7741 83.9830 84.1484 84.2991 84.6174 85.2352 85.6228 86.2420 86.4537 86.6201 87.1925 87.8712 88.2339 88.5970 88.8773 89.2681 89.9433 90.2714 90.5013 90.7289 90.8067 91.3075 91.9287 92.1182 92.6459 93.2509 93.4470 93.8983 94.5614 94.5913 94.9296 95.0994 95.5733 96.0106 96.2750 96.5015 97.0706 97.4853 97.8271 98.1302 98.4090 98.7475 98.9163 99.1829 99.7946 100.0831 100.7357 100.9694 101.1061 101.5802 101.8433 102.1328 102.3527 102.7145 103.1533 103.3642 103.5256 103.7769 104.2811 104.5108 104.7313 105.1965 105.4505 105.6477 105.9209 106.2272 106.5536 107.1221 107.4462 107.9737 108.3668 108.9288 109.1172 109.6818 109.9237 110.1372 110.5644 110.7028 111.1591 111.4106 111.8683 112.2431 112.6836 112.7500 113.4026 113.8753 114.2883 114.3710 115.0956 115.6116 116.0394 116.4831 116.9533 117.0940 117.6859 117.7891 118.5437 118.8542 119.6530 120.7232 121.2038 121.5089 122.2381 122.8741 123.5854 124.2339 125.4113 125.9736 126.0479 126.4624 126.8778 127.2691 128.2367 128.3450 129.1320 129.3522 129.4908 130.1583 130.5068 130.5789 130.7996 131.4769 132.8778 133.3976 134.3596 134.6430 135.9784 136.4594 136.8919 138.0057 138.0198 138.3279 139.1949 139.7214 140.1339 141.0675 141.3376 141.6608 142.0831 142.5109 143.1206 143.6500 143.9231 144.9226 145.2477 145.8786 147.5919 148.2687 149.0889 150.5532 151.2866 154.0356 155.0214 156.2659 158.0574 158.3357 159.8103 160.5970 164.0004 290.5821 303.6640 324.4569 329.5460 338.5475 340.2106 358.9362 359.1685 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 -0.190789 0.154322 -0.211835 0.166807 -0.098708 -0.054609 -0.183789 0.135389 0.152968 -0.207772 0.138697 0.154275 -0.128066 0.064686 0.144805 0.152615 0.121975 0.174274 0.170445 0.184166 0.160146 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 0.119126 0.002874 0.136180 0.005097 0.051692 0.121843 0.091964 -0.004945 -0.002769 0.117300 -0.010075 -0.002293 0.099042 0.253909 -0.011315 -0.005148 0.007365 0.006651 0.005110 0.027856 -0.009465 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 6.1908 0.8457 6.2118 0.8332 6.0987 6.0546 6.1838 0.8646 0.8470 6.2078 0.8613 0.8457 6.1281 5.9353 0.8552 0.8474 0.8780 0.8257 0.8296 0.8158 0.8399 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 -0.1908 0.1543 -0.2118 0.1668 -0.0987 -0.0546 -0.1838 0.1354 0.1530 -0.2078 0.1387 0.1543 -0.1281 0.0647 0.1448 0.1526 0.1220 0.1743 0.1704 0.1842 0.1601 3.8325 0.9863 3.8817 0.9773 3.7828 3.7868 3.8454 0.9911 0.9807 3.8667 0.9899 0.9838 3.7845 3.6430 0.9900 0.9856 1.0636 0.9821 0.9785 0.9864 0.9929 3.8325 0.9863 3.8817 0.9773 3.7828 3.7868 3.8454 0.9911 0.9807 3.8667 0.9899 0.9838 3.7845 3.6430 0.9900 0.9856 1.0636 0.9821 0.9785 0.9864 0.9929 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.9551 0.7667 1.0940 0.9526 0.9460 1.0280 0.9606 1.5747 0.1718 0.9300 0.9878 0.9551 0.9628 0.9616 0.8807 0.9682 0.9577 0.9587 1.2137 0.6579 0.9063 0.9440 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 17 -0.037267673 -312.219037711960 0.03627 -0.49190 -0.45563 0.53777 0.02551 0.56328 0.29124 -0.31905 -0.02781 0.72502 1.84285