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:-2.0015,.6831,.0739;-2.1771,.7923,1.149;-1.7608,-.962,-.172;-2.6306,-1.3987,.3269;-.4121,-1.3638,.376;.6709,-1.2652,-.4062;1.9793,-.7078,.0675;2.1719,-.9341,1.1214;2.8425,-1.0371,-.5196;1.7998,.8318,-.1211;1.8339,1.0928,-1.1848;2.6109,1.3758,.3704;.4425,1.3492,.5003;-.7464,1.261,-.3359;.5158,-1.1985,-1.4873;-1.8358,-1.1413,-1.2473;.2674,.9322,1.4939;-.6514,1.6201,-1.3656;-2.8628,.9902,-.5221;.5734,2.4487,.618;-.315,-1.4347,1.4591; 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_60 HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 422 ENuc 379.1910615500 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 1.999e-04 Time for diagonalization 0.020 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 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:-2.0015,.6831,.0739;-2.1771,.7923,1.149;-1.7608,-.962,-.172;-2.6306,-1.3987,.3269;-.4121,-1.3638,.376;.6709,-1.2652,-.4062;1.9793,-.7078,.0675;2.1719,-.9341,1.1214;2.8425,-1.0371,-.5196;1.7998,.8318,-.1211;1.8339,1.0928,-1.1848;2.6109,1.3758,.3704;.4425,1.3492,.5003;-.7464,1.261,-.3359;.5158,-1.1985,-1.4873;-1.8358,-1.1413,-1.2473;.2674,.9322,1.4939;-.6514,1.6201,-1.3656;-2.8628,.9902,-.5221;.5734,2.4487,.618;-.315,-1.4347,1.4591; 1 1 PBE0 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:-2.0015,.6831,.0739;-2.1771,.7923,1.149;-1.7608,-.962,-.172;-2.6306,-1.3987,.3269;-.4121,-1.3638,.376;.6709,-1.2652,-.4062;1.9793,-.7078,.0675;2.1719,-.9341,1.1214;2.8425,-1.0371,-.5196;1.7998,.8318,-.1211;1.8339,1.0928,-1.1848;2.6109,1.3758,.3704;.4425,1.3492,.5003;-.7464,1.261,-.3359;.5158,-1.1985,-1.4873;-1.8358,-1.1413,-1.2473;.2674,.9322,1.4939;-.6514,1.6201,-1.3656;-2.8628,.9902,-.5221;.5734,2.4487,.618;-.315,-1.4347,1.4591; -312.04149501 379.19106155 -691.23255656 -1159.41568183 468.18312527 -621.67616542 309.63467041 2.00777311 29.999983798272 29.999983798272 59.999967596544 -34.148261425452 -1.960162568004 -36.108423993456 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 -286.5779 -284.0211 -283.9856 -283.9581 -283.3557 -282.7639 -282.7160 -282.6380 -29.1183 -27.0268 -26.8159 -24.2954 -23.7404 -21.4968 -21.1279 -20.0138 -18.9033 -18.4034 -17.8321 -16.8341 -16.4733 -16.3567 -16.1734 -15.4520 -15.1454 -14.7941 -14.6383 -14.0282 -13.7208 -11.2934 -8.4833 -4.3622 -3.0615 -2.6945 -2.4879 -1.8497 -1.6639 -1.4100 -1.2970 -1.0769 -0.8586 -0.7167 -0.5515 -0.1628 0.4140 0.4474 0.5459 1.1935 1.6948 1.7839 2.3934 2.5934 2.6880 3.0814 3.4384 3.4870 3.7534 3.8830 4.3820 4.6724 5.1437 5.3449 5.6384 5.9755 6.1614 6.7128 7.2639 7.3337 7.4782 7.7652 8.0474 8.1807 8.2628 8.4349 8.6320 8.7958 8.8740 9.0701 9.1953 9.2347 9.3357 9.8156 9.9170 10.1623 10.3494 10.6644 11.0848 11.3431 11.7133 12.0036 13.4143 13.7348 14.3768 14.7685 15.2529 15.5781 15.8567 15.9681 16.5825 16.9442 17.8475 18.1831 18.4946 19.3011 19.4153 19.8373 20.1293 20.6785 21.2068 21.4754 21.6789 22.1861 22.5989 22.9076 23.0460 23.5517 23.9351 24.1826 24.3134 24.4117 24.8501 25.1273 25.5101 25.6573 25.7818 26.1704 26.2110 26.5949 26.9027 26.9512 27.1651 27.5963 27.9635 28.1355 28.3194 28.7611 29.0127 29.6238 30.0253 30.1907 30.3518 30.4357 30.9190 31.1230 31.5174 31.9648 32.1710 32.4872 33.1316 33.3700 33.6297 34.1894 34.2182 34.5199 34.6239 35.3785 35.4440 35.7543 36.0978 36.3006 36.5496 37.5793 37.8018 38.1502 38.4595 38.7968 39.4828 40.0294 40.3664 41.0992 41.3133 42.6157 42.8802 44.9417 45.5116 46.5827 49.4680 52.9411 54.3147 55.4125 56.4418 57.2098 57.9789 58.2820 58.7931 59.0009 59.8005 60.3881 60.8752 61.1103 61.5522 62.0550 62.2672 62.4383 62.7158 63.9185 64.4575 64.6304 64.9016 65.5024 65.8097 66.3262 66.5307 67.1276 67.1832 67.8683 68.0750 68.3646 68.6906 69.1273 69.3275 69.7483 69.9149 70.4025 70.7602 71.0049 71.2835 71.8158 72.3541 72.6534 72.9231 73.3710 73.6555 74.2235 74.4016 74.8020 74.9445 75.2853 75.6629 75.9216 76.2244 76.9665 77.1501 77.4471 77.8615 78.1308 78.4221 78.8301 78.9873 79.1118 79.4099 79.4683 79.7583 80.0689 80.4827 80.7722 81.1739 81.5843 81.7335 82.1803 82.3713 82.8928 83.0322 83.2275 83.4713 83.7835 83.9112 84.4255 84.6815 84.8395 85.1454 85.2918 86.5715 86.6271 87.0262 88.0859 88.5079 88.7598 89.0208 89.2479 89.4518 89.9613 90.5336 90.6904 90.9040 91.2140 91.5917 91.7406 92.0932 92.8791 93.3931 93.7783 93.9896 94.7699 94.9755 95.0940 95.3260 95.7187 96.2923 96.4648 96.9534 97.2125 97.3457 97.6439 98.2372 98.3772 98.6332 99.2656 99.5309 99.6783 100.2872 100.5163 101.1400 101.2598 101.7325 101.8784 102.3035 102.7176 102.8845 103.2981 103.4634 103.8435 104.2806 104.5489 104.7852 105.0482 105.2792 105.7295 106.1244 106.3765 106.6194 107.0256 107.2824 107.4039 107.5177 108.1763 108.6601 108.8540 109.7984 109.9010 110.2337 110.4314 110.8002 111.3124 111.5642 112.0107 112.2605 112.6730 112.9067 113.5854 113.7309 114.1159 114.6343 114.7952 115.4819 115.6873 115.9135 116.5607 117.4478 118.3364 118.5152 118.7473 118.8375 119.0458 120.3368 120.7095 121.5690 121.9900 123.1650 123.3851 123.6403 124.5269 125.5441 126.0361 126.7196 127.0125 127.8904 128.5051 128.6522 129.4250 129.5421 129.9755 130.4834 130.8086 131.3900 131.5758 131.7171 132.3641 132.7850 134.2937 134.6510 134.8494 135.6311 137.2317 137.9545 138.4807 139.0022 139.4911 140.0905 140.9277 141.5943 141.9531 142.5980 142.7950 142.9852 143.6754 143.7130 144.0611 145.1281 145.6623 146.2155 148.1062 148.6670 149.7616 151.4274 151.6450 153.0132 156.9907 157.4833 158.4207 159.5983 160.8536 161.4488 161.9659 291.6183 298.5520 326.3465 331.5063 342.7202 346.7188 357.1522 370.9705 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 -0.184221 0.170649 -0.179326 0.162104 -0.151918 -0.126554 -0.168416 0.137268 0.149208 -0.196669 0.137949 0.152002 -0.184864 0.099725 0.144261 0.158411 0.151296 0.209951 0.172370 0.186829 0.159944 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 0.118777 0.015259 0.140193 0.003138 0.037434 0.046102 0.070037 -0.001783 0.002434 0.112292 -0.008056 0.000348 0.082983 0.329591 -0.017128 -0.000723 0.007655 0.022188 0.008577 0.052489 -0.021807 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 6.1842 0.8294 6.1793 0.8379 6.1519 6.1266 6.1684 0.8627 0.8508 6.1967 0.8621 0.8480 6.1849 5.9003 0.8557 0.8416 0.8487 0.7900 0.8276 0.8132 0.8401 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 -0.1842 0.1706 -0.1793 0.1621 -0.1519 -0.1266 -0.1684 0.1373 0.1492 -0.1967 0.1379 0.1520 -0.1849 0.0997 0.1443 0.1584 0.1513 0.2100 0.1724 0.1868 0.1599 3.8413 0.9848 3.8838 0.9825 3.8139 3.8384 3.8796 0.9947 0.9883 3.8664 0.9911 0.9854 3.8971 3.5395 0.9932 0.9870 0.9975 0.9696 0.9863 0.9786 0.9933 3.8413 0.9848 3.8838 0.9825 3.8139 3.8384 3.8796 0.9947 0.9883 3.8664 0.9911 0.9854 3.8971 3.5395 0.9932 0.9870 0.9975 0.9696 0.9863 0.9786 0.9933 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9369 0.7746 1.1149 0.9513 0.9507 0.9863 0.1378 0.9579 1.7526 0.9485 0.9769 0.9507 0.9631 0.9599 0.9169 0.9635 0.9552 0.8914 1.0972 0.9479 0.8658 0.9293 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 -312.041495011093 0.32115 -1.02743 -0.70628 1.97318 -0.64475 1.32843 0.19851 -0.32699 -0.12848 1.50999 3.83809