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:-1.9902,.5781,.094;-2.1672,.7563,1.1604;-1.8447,-.9643,-.1738;-2.6558,-1.5044,.3225;-.4507,-1.2898,.3423;.6443,-1.2269,-.449;1.9373,-.692,.0727;2.0939,-.9448,1.1265;2.8058,-1.0364,-.4986;1.831,.8587,-.0935;1.88,1.12,-1.157;2.6708,1.3579,.3984;.4958,1.4348,.5114;-.6666,1.1311,-.317;.5274,-1.2806,-1.5328;-1.9082,-1.1608,-1.2489;.3522,1.1397,1.5539;-.5613,1.3853,-1.3766;-2.8088,1.0055,-.4954;.6217,2.5358,.4778;-.3234,-1.3067,1.426; 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_78 HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 422 ENuc 380.7155791870 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 2.045e-04 Time for diagonalization 0.019 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 0.036 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:-1.9902,.5781,.094;-2.1672,.7563,1.1604;-1.8447,-.9643,-.1738;-2.6558,-1.5044,.3225;-.4507,-1.2898,.3423;.6443,-1.2269,-.449;1.9373,-.692,.0727;2.0939,-.9448,1.1265;2.8058,-1.0364,-.4986;1.831,.8587,-.0935;1.88,1.12,-1.157;2.6708,1.3579,.3984;.4958,1.4348,.5114;-.6666,1.1311,-.317;.5274,-1.2806,-1.5328;-1.9082,-1.1608,-1.2489;.3522,1.1397,1.5539;-.5613,1.3853,-1.3766;-2.8088,1.0055,-.4954;.6217,2.5358,.4778;-.3234,-1.3067,1.426; 1 1 PBE0 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:-1.9902,.5781,.094;-2.1672,.7563,1.1604;-1.8447,-.9643,-.1738;-2.6558,-1.5044,.3225;-.4507,-1.2898,.3423;.6443,-1.2269,-.449;1.9373,-.692,.0727;2.0939,-.9448,1.1265;2.8058,-1.0364,-.4986;1.831,.8587,-.0935;1.88,1.12,-1.157;2.6708,1.3579,.3984;.4958,1.4348,.5114;-.6666,1.1311,-.317;.5274,-1.2806,-1.5328;-1.9082,-1.1608,-1.2489;.3522,1.1397,1.5539;-.5613,1.3853,-1.3766;-2.8088,1.0055,-.4954;.6217,2.5358,.4778;-.3234,-1.3067,1.426; -312.05537520 380.71557919 -692.77095439 -1162.42138283 469.65042844 -621.68978065 309.63440545 2.00781880 29.999976145923 29.999976145923 59.999952291845 -34.152323414673 -1.963084889577 -36.115408304250 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 -286.3592 -283.8217 -283.6997 -283.5415 -283.4133 -283.3611 -283.2825 -282.8350 -29.0340 -27.0571 -26.9440 -24.2400 -23.7765 -21.3004 -21.1379 -20.3250 -18.6739 -18.3426 -17.8628 -16.9173 -16.5277 -16.4210 -16.1353 -15.4031 -15.1293 -14.7636 -14.5196 -14.1258 -13.8766 -11.7787 -8.1595 -4.7022 -3.0019 -2.6639 -2.4539 -1.8239 -1.3968 -1.2662 -1.2170 -1.0436 -0.8724 -0.6230 -0.5332 0.0188 0.2859 0.3869 0.5051 1.2823 1.6594 1.7971 2.1920 2.4733 2.7285 3.0616 3.3653 3.4318 3.6184 3.9454 4.3223 4.7858 5.0747 5.3743 5.6995 5.8937 6.4930 6.9723 7.1951 7.3227 7.5822 7.9394 8.0072 8.1861 8.3081 8.4328 8.5228 8.7517 8.8474 8.9639 9.1457 9.2604 9.2948 9.6222 9.8451 10.0434 10.2948 10.6131 10.9406 11.4173 11.6439 12.4319 13.2948 13.8733 14.3343 15.0014 15.7900 15.8189 16.0526 16.2556 16.5027 17.0764 17.7894 18.2761 18.4680 19.3948 19.5434 19.7712 19.9061 20.7719 21.2598 21.5986 21.6449 22.1384 22.7231 22.8927 22.9947 23.4420 23.9308 24.3662 24.5756 24.8597 25.0359 25.2560 25.4545 25.6506 25.7152 25.9186 26.0636 26.4208 26.7785 26.9907 27.4855 27.7484 27.8126 28.0982 28.4424 28.6977 28.9955 29.6225 29.9418 30.1271 30.3176 30.6832 30.9023 31.0196 31.7745 31.8403 32.0932 32.3981 33.1429 33.4900 33.7268 34.0519 34.2932 34.4384 34.8761 35.4077 35.5481 35.7887 36.0708 36.1568 36.9152 37.2080 37.9077 38.3516 38.5436 39.1124 39.4950 40.0079 40.8376 41.0163 41.6734 42.3998 42.7575 44.6851 45.7030 46.7095 49.3009 52.5340 54.9942 55.3258 56.7966 58.1841 58.3512 58.4949 59.4288 59.6784 60.2779 60.4200 60.9500 61.1447 61.9598 62.0708 62.4496 63.1244 63.8156 64.0210 64.3207 64.4566 64.9576 65.3833 65.6900 66.0117 66.7237 66.8715 67.0767 67.3803 67.9589 68.2550 68.4074 69.3564 69.5879 69.6599 70.4108 70.5661 70.8155 71.1003 71.3140 71.4140 71.9390 72.3174 72.8070 73.2976 73.3536 73.9747 74.1074 74.7073 74.8501 75.2092 75.7826 76.1515 76.3272 76.7282 77.2567 77.7330 77.8992 78.3657 78.8702 78.9530 79.2380 79.4093 79.5610 79.8306 79.9058 80.4329 80.7252 81.2627 81.5148 81.7113 81.9592 82.1656 82.5632 82.6535 82.8008 83.1390 83.5518 83.6430 84.2532 84.5877 84.7271 85.2757 85.8117 86.2387 86.3219 86.6093 87.6674 87.9383 88.1934 88.3189 88.7847 89.1234 89.4969 90.0361 90.0823 90.7751 90.9723 91.5541 91.8698 92.2781 92.4740 93.2491 93.6484 93.7484 94.5458 94.9872 95.3045 95.4925 95.9424 96.1315 96.4912 96.6993 97.1433 97.5605 97.6403 98.1637 98.2300 98.2808 98.6098 99.1137 99.3693 99.8162 100.2222 100.5581 100.9581 101.1952 101.5233 101.7757 102.4644 102.5345 102.6050 102.9214 103.3346 103.9594 104.0895 104.3455 104.6530 104.9601 105.2864 105.6394 105.9887 106.3151 106.5668 107.1533 107.3641 107.7095 108.1448 108.4099 108.9504 109.2423 109.7065 110.1437 110.3213 110.9465 111.0812 111.2853 111.6564 112.0963 112.1399 112.5624 113.1517 113.6049 113.7536 114.3742 114.6145 115.0432 115.4489 115.7123 116.3476 117.4314 117.6869 117.9908 118.4665 118.9190 119.1623 120.0221 120.2456 121.1289 121.8999 122.3072 123.0570 123.5095 124.2963 124.4071 125.8081 126.2237 126.8106 127.1250 127.8900 128.2019 128.6011 128.9321 129.6504 130.3509 130.7372 131.0143 131.2375 131.9671 132.1742 132.3457 133.1821 134.5553 134.7554 135.6757 136.1403 136.7056 137.7895 138.3796 139.2976 139.7086 140.4331 140.9800 141.6810 142.2681 142.5220 143.3745 143.5913 143.7673 144.2582 144.3736 144.9378 145.0396 146.2944 146.8117 148.5931 149.6477 150.8638 151.9799 152.2934 156.8945 157.3969 158.8542 159.4521 160.3045 160.8981 161.8928 291.5320 299.9295 327.0783 331.8555 346.3268 347.2591 353.7033 366.2592 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 -0.160830 0.154860 -0.169509 0.152645 -0.110323 -0.128457 -0.172160 0.140871 0.153943 -0.196488 0.138532 0.153981 -0.172249 0.036693 0.172224 0.144890 0.149792 0.203803 0.161178 0.184423 0.162179 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 0.089921 0.008391 0.092380 0.000365 0.096884 0.074448 0.072032 0.000056 0.007308 0.110123 -0.006020 0.000663 0.071245 0.331532 -0.012220 0.001382 0.004990 0.014513 0.010131 0.043159 -0.011284 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 6.1608 0.8451 6.1695 0.8474 6.1103 6.1285 6.1722 0.8591 0.8461 6.1965 0.8615 0.8460 6.1722 5.9633 0.8278 0.8551 0.8502 0.7962 0.8388 0.8156 0.8378 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 -0.1608 0.1549 -0.1695 0.1526 -0.1103 -0.1285 -0.1722 0.1409 0.1539 -0.1965 0.1385 0.1540 -0.1722 0.0367 0.1722 0.1449 0.1498 0.2038 0.1612 0.1844 0.1622 3.8353 0.9902 3.8820 0.9867 3.8245 3.8335 3.8858 0.9940 0.9878 3.8652 0.9903 0.9852 3.8859 3.5899 0.9858 0.9936 0.9938 0.9727 0.9869 0.9784 0.9935 3.8353 0.9902 3.8820 0.9867 3.8245 3.8335 3.8858 0.9940 0.9878 3.8652 0.9903 0.9852 3.8859 3.5899 0.9858 0.9936 0.9938 0.9727 0.9869 0.9784 0.9935 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.9528 0.8883 0.9915 0.9473 0.9603 0.9549 0.9638 1.6222 0.1954 0.9485 0.9898 0.1412 0.9417 0.9631 0.9540 0.9116 0.9616 0.9558 0.8958 1.0793 0.9519 0.8841 0.9315 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 -0.018893242 -312.074268445314 0.49383 -0.87411 -0.38028 1.93479 -1.01118 0.92361 0.14621 -0.26860 -0.12239 1.00630 2.55782