Orca 5.0.4 RELEASE 1 2 15s8p3d2f1g 7s3p2d1f 7s4p3d2f1g 4s3p2d1f 0 1 C H 1 2 12.0107 AuxInfo=1/0/N:1/CRV:1.1/rA:2nC1H/rB:s1;/rC:.0868,0,0;-1.0338,0,0; Method DFT(GTOs) Exchange WB97X-V Correlation WB97X-V PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.167000 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.833000 Range separation parameter mu (erf(mu*r12)/r12) 0.300000 RI-approximation to the Coulomb term is turned on functions 60 RIJ-COSX (HFX calculated with COS-X)) on IntName CH_sp_orca HFTyp UHF Charge 0 Mult 2 NEL 7 Dim 87 ENuc 2.8334825380 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) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 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 off 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 250 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolErr 5.000e-07 Smallest eigenvalue 3.707e-04 Time for diagonalization 0.001 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.001 sec Total time needed 0.002 sec 6 1 12.0107 AuxInfo=1/0/N:1/CRV:1.1/rA:2nC1H/rB:s1;/rC:.0868,0,0;-1.0338,0,0; 0 2 SP WB97X-D4 def2-QZVP def2-TZVP/C def2/J TightSCF NoFrozenCore output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 2 12.0107 AuxInfo=1/0/N:1/CRV:1.1/rA:2nC1H/rB:s1;/rC:.0868,0,0;-1.0338,0,0; -38.51283192 2.83348254 -41.34631446 -56.63972057 15.29340611 -76.87536976 38.36253784 2.00391773 3.999995875486 2.999999155876 6.999995031363 -3.593578697846 -0.243921942283 -3.837500640130 0.752750 0.5 0.750000 0.002750 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 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -282.5044 -21.1266 -11.8053 -9.9234 -1.3189 2.8282 5.5512 5.5898 5.8398 7.8545 11.5857 14.0571 14.1465 15.4399 15.4697 20.3433 22.1338 22.7044 22.9331 23.4793 23.5310 27.4323 32.7833 46.1211 46.1604 48.2350 48.2369 48.3355 48.3441 51.7309 51.9987 52.1562 54.5104 55.7077 55.8231 64.3837 65.8202 65.8471 67.8986 68.0050 73.0586 75.2690 75.6499 87.9364 93.2842 93.3023 102.5643 129.7282 129.7399 132.3179 132.3230 135.9389 136.0111 146.6681 148.1151 148.1259 156.8116 156.8502 160.9553 161.1039 161.5611 161.6184 161.6482 162.9438 163.2732 166.8083 166.8100 171.3465 179.1469 179.4359 189.7347 199.0453 199.0977 203.4761 203.5436 205.5909 218.2776 219.1536 219.1582 231.7080 231.8064 257.5716 262.8678 262.9137 320.1298 750.5407 3985.8969 UP 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 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -282.1782 -19.8919 -11.1737 -0.9260 0.0263 2.9699 5.6810 6.0320 6.5414 8.0424 11.8853 14.1603 14.5603 15.9126 15.9430 20.5295 22.3536 23.0804 23.4418 23.5562 24.1164 27.4817 33.0338 46.5556 46.5617 48.5145 48.8740 48.8830 49.3100 52.2217 53.2665 53.3009 55.0097 55.8082 56.4558 64.8673 66.0382 66.1114 67.8811 68.1610 73.1614 75.9545 76.8743 88.1308 93.4628 94.1267 102.9164 130.5846 130.5853 133.5552 133.5572 136.6287 136.6315 147.1389 148.3590 149.2093 157.0174 157.8658 161.7185 162.1786 162.5944 163.3607 163.3656 164.9122 164.9517 167.0146 167.0150 171.7532 179.7703 180.6760 190.8458 199.4691 199.4751 203.4443 203.7299 205.8176 218.4863 219.1260 219.1362 231.6518 231.8824 257.6589 262.9697 263.5249 320.4242 751.2085 3986.0233 DOWN -0.0000000 1.0000000 0 1 C H -0.029545 0.029545 1.037913 -0.037913 0 1 C H 0.244414 -0.244414 0.906462 0.093538 0 1 C H 6.0295 0.9705 6.0000 1.0000 -0.0295 0.0295 1.8986 0.9297 0.9265 0.9265 0.9721 0.0032 0.9265 0 1 -0.000266982 -38.513098900442 -0.96988 0.36957 -0.60031 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.60031 1.52586