Orca 5.0.3 RELEASE 1 2 11s6p2d1f 5s1p 5s3p2d1f 3s1p 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:-1.9991,.7378,.0771;-2.1921,.8643,1.1459;-1.7491,-.9386,-.147;-2.6184,-1.3421,.3775;-.4269,-1.3676,.4042;.6947,-1.2843,-.3665;2.007,-.6874,.0677;2.2197,-.8782,1.1253;2.8587,-1.0255,-.5271;1.7984,.8895,-.1451;1.8558,1.1312,-1.2116;2.6097,1.4229,.3551;.4231,1.2598,.4521;-.7541,1.3183,-.3765;.5299,-1.2129,-1.4462;-1.8454,-1.1242,-1.2182;.111,.2884,.9372;-.6264,1.4066,-1.4593;-2.8722,.9866,-.5264;.3884,1.8657,1.3706;-.3465,-1.5148,1.483; 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_31 HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 326 ENuc 380.7015389437 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 7.388e-05 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.027 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:-1.9991,.7378,.0771;-2.1921,.8643,1.1459;-1.7491,-.9386,-.147;-2.6184,-1.3421,.3775;-.4269,-1.3676,.4042;.6947,-1.2843,-.3665;2.007,-.6874,.0677;2.2197,-.8782,1.1253;2.8587,-1.0255,-.5271;1.7984,.8895,-.1451;1.8558,1.1312,-1.2116;2.6097,1.4229,.3551;.4231,1.2598,.4521;-.7541,1.3183,-.3765;.5299,-1.2129,-1.4462;-1.8454,-1.1242,-1.2182;.111,.2884,.9372;-.6264,1.4066,-1.4593;-2.8722,.9866,-.5264;.3884,1.8657,1.3706;-.3465,-1.5148,1.483; 1 1 m062x def2-TZVP EnGrad RIJCOSX verytightscf 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:-1.9991,.7378,.0771;-2.1921,.8643,1.1459;-1.7491,-.9386,-.147;-2.6184,-1.3421,.3775;-.4269,-1.3676,.4042;.6947,-1.2843,-.3665;2.007,-.6874,.0677;2.2197,-.8782,1.1253;2.8587,-1.0255,-.5271;1.7984,.8895,-.1451;1.8558,1.1312,-1.2116;2.6097,1.4229,.3551;.4231,1.2598,.4521;-.7541,1.3183,-.3765;.5299,-1.2129,-1.4462;-1.8454,-1.1242,-1.2182;.111,.2884,.9372;-.6264,1.4066,-1.4593;-2.8722,.9866,-.5264;.3884,1.8657,1.3706;-.3465,-1.5148,1.483; -312.24579727 380.70153894 -692.94733622 -1162.07275234 469.12541612 -622.60712774 310.36133047 2.00607185 29.999905247075 29.999905247075 59.999810494149 -23.091339256023 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 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 -294.5425 -292.5365 -292.4912 -292.1540 -291.8617 -291.6522 -291.5583 -291.3454 -31.3484 -29.1359 -28.7498 -26.1655 -25.6265 -23.3561 -22.9764 -21.9491 -20.1385 -19.8345 -19.6965 -18.4170 -17.9945 -17.9449 -16.9413 -16.7755 -16.5768 -16.2339 -15.9023 -15.4422 -14.9930 -12.6127 -7.4682 -3.8269 -2.3757 -2.1581 -1.8718 -1.5103 -1.1520 -0.8149 -0.7109 -0.6023 -0.2720 -0.1419 0.2784 0.3683 0.5849 1.1515 1.4779 1.5531 1.8350 2.0367 2.3717 2.4538 2.7286 2.8395 2.9818 3.2640 3.5030 3.9689 4.2421 4.4350 4.8902 4.9773 5.6471 5.7378 6.0260 6.3958 6.6193 7.1836 7.4457 7.6157 7.8594 7.9481 8.0115 8.2396 8.3482 8.4592 8.6457 8.6668 8.8513 9.1117 9.3583 9.5303 9.8276 10.1397 10.4940 10.6060 10.7882 11.1517 11.2890 11.9405 13.0199 13.5532 14.0909 14.2327 15.1540 15.5315 15.8251 16.7364 17.0935 17.3939 17.5736 18.0749 19.4021 19.9452 20.6812 20.7992 21.1234 21.6513 21.8584 22.1129 22.9747 23.1907 23.4000 23.7434 23.8763 24.4293 24.6729 24.7583 25.5544 25.9262 26.4987 26.6685 27.0503 27.3563 28.2863 28.4539 29.1837 29.8466 30.1362 30.3368 31.0305 31.5708 31.9093 32.5175 33.0486 33.7913 34.0076 35.2105 36.3362 36.9695 37.3250 37.8272 38.1547 38.6796 39.0968 39.4660 39.7139 40.2189 40.4798 40.9908 41.4600 41.5790 42.3725 42.6366 43.0452 43.3560 44.0174 44.3410 44.5989 45.0430 45.6593 45.8702 46.6158 46.8159 47.1682 48.0570 48.3071 49.0770 50.0503 50.3902 50.9181 51.5409 52.5104 52.8637 53.2402 53.7609 53.9161 54.6823 55.9744 56.3740 56.8400 57.6979 57.9957 58.3146 58.6952 59.7372 60.2239 60.4507 60.6368 60.9896 61.3433 61.6659 62.3684 62.6041 63.8042 63.9896 64.7840 64.9741 65.2179 65.5307 65.9838 66.0923 66.8530 66.9774 67.1312 67.4745 67.7137 68.3110 68.4058 68.5278 68.8545 69.4019 69.5998 69.9999 70.3474 70.8381 71.6593 72.0273 72.5896 72.7646 73.1266 74.5564 74.7056 75.2095 75.5696 76.1776 76.4473 76.7347 77.3984 78.1613 78.6655 79.1610 79.4105 80.1257 80.3753 80.7753 81.0235 81.5338 81.8158 82.3304 82.5089 83.0937 83.6806 83.9410 84.0283 84.3745 84.5150 85.2640 85.5027 85.7131 86.5063 86.8784 87.4295 87.7096 87.8658 88.3695 88.6479 89.0712 89.3148 89.4366 90.2284 90.5684 90.8790 91.5504 92.4384 92.5797 93.2913 93.8265 94.4964 95.7281 96.0454 96.9889 97.3246 97.8510 98.3360 99.2362 99.2684 100.1839 100.4420 101.2227 101.9798 102.4723 102.6360 103.0983 103.5618 104.1831 105.4516 106.0278 106.3742 106.9792 107.8235 108.6259 108.9606 110.4417 111.2498 112.2076 114.0253 114.3845 114.7445 116.1449 117.1628 117.4759 118.1841 118.7255 119.6201 120.1861 121.2197 122.1223 123.7771 124.1123 124.7502 125.2937 126.2601 127.2761 128.4062 129.3281 130.0863 131.4982 605.2476 607.5741 608.2435 609.0858 610.4946 610.8285 613.2310 618.0203 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 -0.321463 0.225251 -0.324444 0.214962 -0.162196 -0.113406 -0.318749 0.202141 0.196693 -0.350492 0.204745 0.198645 -0.206671 0.076105 0.178506 0.218698 0.166734 0.220662 0.215226 0.260256 0.218795 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 -0.178366 0.167276 -0.153514 0.165602 -0.200478 -0.105512 -0.218740 0.154851 0.154176 -0.207030 0.150383 0.157000 -0.217894 0.084332 0.157568 0.157817 0.241073 0.172790 0.164541 0.195683 0.158443 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 6.3215 0.7747 6.3244 0.7850 6.1622 6.1134 6.3187 0.7979 0.8033 6.3505 0.7953 0.8014 6.2067 5.9239 0.8215 0.7813 0.8333 0.7793 0.7848 0.7397 0.7812 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 -0.3215 0.2253 -0.3244 0.2150 -0.1622 -0.1134 -0.3187 0.2021 0.1967 -0.3505 0.2047 0.1986 -0.2067 0.0761 0.1785 0.2187 0.1667 0.2207 0.2152 0.2603 0.2188 3.7297 0.9415 3.7606 0.9492 3.5529 3.7219 3.7228 0.9486 0.9612 3.7622 0.9460 0.9605 3.5782 3.5215 0.9528 0.9407 0.9905 0.9396 0.9548 0.9312 0.9417 3.7297 0.9415 3.7606 0.9492 3.5529 3.7219 3.7228 0.9486 0.9612 3.7622 0.9460 0.9605 3.5782 3.5215 0.9528 0.9407 0.9905 0.9396 0.9548 0.9312 0.9417 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.9509 0.7035 1.1034 0.9624 0.9498 0.9457 0.1385 0.9621 1.6450 0.9471 0.9168 0.9921 0.9637 0.9792 0.8574 0.9728 0.9689 0.8961 1.1172 0.7751 0.8889 0.9442 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 -312.245797272833 0.06772 -0.74673 -0.67900 0.81401 0.02825 0.84226 0.38065 -0.43396 -0.05331 1.08318 2.75323