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:-4.7071,2.5008,-.1535;-4.9504,2.9238,-1.1201; 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_opt_orca HFTyp UHF Charge 0 Mult 2 NEL 7 Dim 19 ENuc 2.9324475866 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 3.689e-02 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 0.001 sec 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_opt_orca HFTyp UHF Charge 0 Mult 2 NEL 7 Dim 19 ENuc 2.8313972617 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 1 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 0.001 sec Total time needed 0.001 sec 6 1 12.0107 AuxInfo=1/0/N:1/CRV:1.1/rA:2nC1H/rB:s1;/rC:-4.7071,2.5008,-.1535;-4.9504,2.9238,-1.1201; 0 2 Opt RIJCOSX NoFrozenCore MP2 def2-SVP def2-SVP/C output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 12.0107 AuxInfo=1/0/N:1/CRV:1.1/rA:2nC1H/rB:s1;/rC:-4.703,2.4936,-.137;-4.9545,2.931,-1.1366; 12.0107 AuxInfo=1/0/N:1/CRV:1.1/rA:2nC1H/rB:s1;/rC:-4.7028,2.4933,-.1363;-4.9547,2.9313,-1.1372; -0.21805 0.06719 -0.15086 0.37911 -0.11667 0.26244 -0.86648 0.26666 -0.59981 0.67187 1.70776 -0.21805 0.06893 -0.14912 0.37911 -0.11970 0.25941 -0.86648 0.27358 -0.59290 0.66412 1.68806 MP2 UNRELAXED -38.313584850109 -38.314495621749 -38.314497308109 0 1 C H 0.032276 -0.032276 1.007500 -0.007500 0 1 C H 0.032515 -0.032515 1.006384 -0.006384 0 1 C H 0.030749 -0.030749 1.000452 -0.000452 0 1 C H 0.023283 -0.023283 1.013643 -0.013643 0 1 C H 0.023658 -0.023658 1.012471 -0.012471 0 1 C H 6.0405 0.9595 6.0000 1.0000 -0.0405 0.0405 1.9219 0.9273 0.9229 0.9229 0.9990 0.0045 0.9229 0 1 0 1 C H 6.0405 0.9595 6.0000 1.0000 -0.0405 0.0405 2.0582 0.9392 0.8925 0.8925 1.1657 0.0466 0.8925 0 1 0 1 C H 6.0453 0.9547 6.0000 1.0000 -0.0453 0.0453 2.0448 0.9299 0.8851 0.8851 1.1597 0.0448 0.8851 0 1 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 -0.040484 0.040484 1.061877 -0.061877 -0.0000000 0 1 C H -0.040504 0.040504 1.060481 -0.060481 -0.0000000 0 1 C H -0.045339 0.045339 1.046585 -0.046585 0.0000000 1.0000000 0 1 C H -0.042440 0.042440 1.064321 -0.064321 0.0000000 0 1 C H -0.042291 0.042291 1.062874 -0.062874 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 -308.0585 -23.9034 -12.8381 -11.5221 1.2696 5.8947 15.4920 17.5441 17.5479 19.7810 23.9657 40.6032 41.2186 52.5447 52.5613 58.5392 65.4803 65.6751 86.1428 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 -307.3844 -21.4736 -11.6664 1.9223 3.4279 6.1752 16.2340 18.0069 20.2437 21.6251 24.4401 41.3048 42.0738 55.0665 55.1443 59.3051 65.8742 66.9864 86.4653 DOWN 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; -38.23355469 2.93244759 -41.16600227 -56.72328751 15.55728524 -76.43405364 38.20049895 2.00086532 0.755819 0.5 0.750000 0.005819 0.756067 0.5 0.750000 0.006067 -38.314495622 0.756078 0.5 0.750000 0.006078 0.756079 0.5 0.750000 0.006079 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 -11.5518 1.2544 5.7836 15.4465 17.5162 17.5637 19.7601 23.2965 40.5765 41.1653 52.5123 52.5218 57.1730 64.5483 64.7677 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 6.0874 16.1928 17.9933 20.2263 21.6121 23.7599 41.2375 41.9714 54.9908 55.1168 57.9678 64.9708 66.0837 84.4297 DOWN 0.0000000 0 1 C H -0.046351 0.046351 1.048159 -0.048159 0 1 C H 0.021898 -0.021898 1.005594 -0.005594 0 1 C H 6.0464 0.9536 6.0000 1.0000 -0.0464 0.0464 2.0496 0.9334 0.8862 0.8862 1.1634 0.0471 0.8862 0 1 -38.314497184173 -0.21805 0.07623 -0.14182 0.37911 -0.13242 0.24669 -0.86648 0.30267 -0.56381 0.63155 1.60527 MP2 RELAXED