Orca 5.0.4 RELEASE 1 2 7s4p1d 4s1p 3s2p1d 2s1p 0 1 C H 1 2 12.0107 AuxInfo=1/0/N:1/CRV:1.1/rA:2nC1H/rB:s1;/rC:-4.7028,2.4933,-.1362;-4.9547,2.9313,-1.1373; Method Hartree-Fock(GTOs) RI-approximation to the Coulomb term is turned on functions 60 RIJ-COSX (HFX calculated with COS-X)) on IntName CH_hess_orca HFTyp UHF Charge 0 Mult 2 NEL 7 Dim 19 ENuc 2.8313972464 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 4.025e-02 Time for diagonalization 0.000 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 12.0107 AuxInfo=1/0/N:1/CRV:1.1/rA:2nC1H/rB:s1;/rC:-4.7028,2.4933,-.1362;-4.9547,2.9313,-1.1373; 0 2 RIJCOSX NumFreq NoFrozenCore MP2 def2-SVP def2-SVP/C output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 -0.21805 0.06718 -0.15086 0.37911 -0.11668 0.26243 -0.86648 0.26668 -0.59980 0.67185 1.70771 -0.21805 0.06893 -0.14912 0.37911 -0.11970 0.25940 -0.86648 0.27360 -0.59288 0.66410 1.68801 MP2 UNRELAXED 0 1 C H 0.023285 -0.023285 1.013646 -0.013646 0 1 C H 0.023660 -0.023660 1.012473 -0.012473 0 1 C H 6.0424 0.9576 6.0000 1.0000 -0.0424 0.0424 1.9260 0.9299 0.9252 0.9252 1.0008 0.0048 0.9252 0 1 0 1 C H 6.0423 0.9577 6.0000 1.0000 -0.0423 0.0423 2.0625 0.9419 0.8928 0.8928 1.1698 0.0492 0.8928 0 1 0.0000000 1.0000000 0 1 C H -0.042437 0.042437 1.064326 -0.064326 0.0000000 0 1 C H -0.042287 0.042287 1.062879 -0.062879 0.00 0.00 0.00 0.00 0.00 3002.74 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 -0.018788 0.032665 -0.074658 0.223866 -0.389226 0.889603 5 3002.74 0.002809 -0.011898 0.020793 -0.047271 12.0107 AuxInfo=1/0/N:1/CRV:1.1/rA:2nC1H/rB:s1;/rC:-4.7028,2.4933,-.1362;-4.9547,2.9313,-1.1373; -38.23403203 2.83139725 -41.06542928 -56.53818767 15.47275839 -76.38967555 38.15564352 2.00205444 0.756080 0.5 0.750000 0.006080 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 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 -308.1886 -23.6180 -12.7666 -11.5519 1.2544 5.7837 15.4465 17.5162 17.5637 19.7600 23.2965 40.5765 41.1653 52.5125 52.5216 57.1729 64.5484 64.7676 84.0835 UP 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 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 -307.5085 -21.1292 -11.6470 1.9086 3.4165 6.0875 16.1927 17.9933 20.2262 21.6121 23.7599 41.2374 41.9714 54.9908 55.1168 57.9678 64.9708 66.0837 84.4297 DOWN 0.0000000 0 1 C H -0.046349 0.046349 1.048164 -0.048164 0 1 C H 0.021899 -0.021899 1.005596 -0.005596 0 1 C H 6.0463 0.9537 6.0000 1.0000 -0.0463 0.0463 2.0496 0.9334 0.8862 0.8862 1.1634 0.0471 0.8862 0 1 -38.314497337732 -0.21805 0.07623 -0.14182 0.37911 -0.13242 0.24669 -0.86648 0.30268 -0.56379 0.63153 1.60523 MP2 RELAXED 298.15 1.00 13.02 -38.31449734 0.00684075 0.00000001 0.00094418 0.00141627 -38.30529613 0.00236046 0.00684075 0.00920121 -38.30529613 0.00094421 -38.30435192 0.00065446 0.00000001 0.00346090 0.01598380 0.02009916 -38.30435192 -0.02009916 -38.32445108 -0.00995375