Orca 5.0.4 RELEASE 1 2 11s6p2d1f 5s1p 5s3p2d1f 3s1p 0 1 2 C H H 1 2 2 12.0107 AuxInfo=1/0/N:1/CRV:1.2/rA:3nC2HH/rB:s1;s1;/rC:-6.5677,2.6123,.0293;-5.4886,2.626,-.0193;-7.3492,2.8137,-.689; Method Hartree-Fock(GTOs) RI-approximation to the Coulomb term is turned on functions 71 RIJ-COSX (HFX calculated with COS-X)) on IntName CH2_T_hess_orca HFTyp UHF Charge 0 Mult 3 NEL 8 Dim 43 ENuc 6.1442837024 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 1 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolErr 5.000e-07 Smallest eigenvalue 4.588e-03 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 0.000 sec Total time needed 0.001 sec 6 1 1 12.0107 AuxInfo=1/0/N:1/CRV:1.2/rA:3nC2HH/rB:s1;s1;/rC:-6.5677,2.6123,.0293;-5.4886,2.626,-.0193;-7.3492,2.8137,-.689; 0 3 RIJCOSX NumFreq CCSD(T) NUMGRAD def2-TZVP def2-TZVP/C output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 4 0.23912 -0.15678 0.08234 0.17275 -0.11322 0.05953 -0.61606 0.40405 -0.21201 0.23510 0.59759 0 1 2 C H H -0.157057 0.078531 0.078526 2.004458 -0.002228 -0.002230 0 1 2 C H H 6.3002 0.8499 0.8499 6.0000 1.0000 1.0000 -0.3002 0.1501 0.1501 3.8525 0.9669 0.9669 1.9062 0.9577 0.9577 1.9463 0.0092 0.0092 0.9531 0.9531 0 1 0 2 0.0000000 2.0000000 0 1 2 C H H -0.300195 0.150114 0.150081 2.177024 -0.088534 -0.088490 0.00 0.00 0.00 0.00 0.00 0.00 1097.66 3137.97 3364.11 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.037609 0.027178 -0.096926 0.047958 -0.189367 0.675337 -0.496097 -0.134481 0.479599 -0.015047 -0.010855 0.038713 0.706513 0.002438 -0.008694 -0.527222 0.126911 -0.452599 -0.101603 0.010251 -0.036559 0.702032 0.008896 -0.031726 0.508636 -0.131047 0.467351 6 7 8 1097.66 3137.97 3364.11 0.000527 0.000026 0.000020 -0.008045 -0.005815 0.020710 0.001794 0.001296 -0.004617 0.004200 -0.000426 0.001512 12.0107 AuxInfo=1/0/N:1/CRV:1.2/rA:3nC2HH/rB:s1;s1;/rC:-6.5677,2.6123,.0293;-5.4886,2.626,-.0193;-7.3492,2.8137,-.689; -38.93817583 6.14428370 -45.08245953 -63.89169100 18.80923147 -77.84313506 38.90495924 2.00085379 2.016359 1.0 2.000000 0.016359 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 1.0000 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 -306.5492 -25.8000 -16.7992 -12.2852 -11.1452 4.6824 6.0132 8.1106 8.8264 9.1326 9.2690 16.0864 18.7716 21.2207 21.9911 22.0839 28.5038 29.0710 41.1603 45.3035 46.2459 48.7151 54.3155 54.4460 59.0841 60.1003 65.9855 67.6660 75.5762 78.5436 80.2913 80.8320 88.1557 88.6479 88.7227 91.4492 93.1167 96.3272 102.5598 103.3031 118.9389 127.6922 618.5401 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 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 -305.2434 -21.1339 -15.9746 2.7891 3.3259 5.1942 6.3924 8.7638 9.6951 12.1494 12.8302 17.1450 20.1630 23.1227 25.0727 25.2824 29.4252 30.2224 43.1715 48.5058 49.0146 49.6464 54.8309 54.9261 59.6617 60.4385 66.6265 67.9138 76.4677 79.3457 82.6228 83.1542 90.5399 92.1493 92.1585 92.8122 94.6721 97.5499 103.8031 104.0307 120.0357 128.3287 619.5219 DOWN -38.938175682 -0.132095019 -39.070270701 0.010265187 UHF -0.003128742 0.0000000 0 1 2 C H H -0.320672 0.160345 0.160327 2.091941 -0.045971 -0.045970 0 1 2 C H H -0.176097 0.088045 0.088052 1.967776 0.016114 0.016110 0 1 2 C H H 6.3207 0.8397 0.8397 6.0000 1.0000 1.0000 -0.3207 0.1603 0.1603 3.9457 0.9753 0.9753 1.8074 0.9090 0.9090 2.1383 0.0663 0.0663 0.9037 0.9037 0 1 0 2 -39.073399442887 0.23912 -0.14891 0.09021 0.17275 -0.10756 0.06518 -0.61606 0.38366 -0.23240 0.25768 0.65496 MDCI 298.15 1.00 14.03 -39.07339944 0.01731348 0.00002518 0.00141627 0.00141627 -39.05322825 0.00285772 0.01731348 0.02017120 -39.05322825 0.00094421 -39.05228404 0.00103729 0.00002993 0.00502365 0.01608942 0.02218029 -39.05228404 -0.02218029 -39.07446432 -0.00106488