Orca 5.0.4 RELEASE 1 15s8p3d2f1g 7s4p3d2f1g 0 C 1 12.0107 AuxInfo=1/0/N:1/rA:1nC0/rB:/rC:-4.6927,2.5643,-.1756; Method Hartree-Fock(GTOs) RI-approximation to the Coulomb term is turned on functions 49 RIJ-COSX (HFX calculated with COS-X)) on IntName C_opt_orca HFTyp UHF Charge 0 Mult 3 NEL 6 Dim 57 ENuc 0.0000000000 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) 5.000e-05 Converg. threshold II (energy diff.) 1.000e-06 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 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 1 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 6.128e-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 0.001 sec Total time needed 0.001 sec 6 12.0107 AuxInfo=1/0/N:1/rA:1nC0/rB:/rC:-4.6927,2.5643,-.1756; 0 3 RIJCOSX NoFrozenCore MP2 DEF2-QZVPP DEF2-QZVPP/C output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 4 12.0107 AuxInfo=1/0/N:1/rA:1nC0/rB:/rC:-4.6927,2.5643,-.1756; -37.69362636 0.00000000 -37.69362636 -50.45129259 12.75766623 -75.38806481 37.69443845 1.99997846 2.010167 1.0 2.000000 0.010167 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 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 -308.7212 -22.5597 -11.9439 -11.9439 0.6803 5.7747 5.7747 6.9469 7.8916 16.4991 16.4991 16.7892 16.7892 16.9156 24.8071 24.8071 25.9565 45.9028 51.2915 51.3408 51.3408 51.4873 51.4873 51.7272 51.7272 55.9163 55.9163 56.2406 56.2406 56.3721 84.2362 84.2362 84.7867 138.1154 138.1824 138.1824 138.3835 138.3835 138.7197 138.7197 139.1920 139.1921 168.9357 169.0266 169.0267 169.2995 169.2997 169.7532 169.7533 170.2718 170.3474 170.3474 170.5815 170.5815 195.9776 748.6135 4023.4438 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 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 -307.4967 -15.8766 1.4241 2.5626 2.5626 7.4664 8.4870 8.4870 8.9005 17.6564 17.8694 17.8694 18.5782 18.5782 26.5726 27.8301 27.8301 47.6810 52.0213 52.1749 52.1749 52.6385 52.6385 53.4257 53.4257 57.8472 58.2431 58.2431 59.5363 59.5363 85.4119 86.8860 86.8860 138.8494 138.9678 138.9678 139.3247 139.3247 139.9254 139.9255 140.7799 140.7799 169.9941 170.2171 170.2171 170.8897 170.8897 171.4371 171.8855 171.8855 172.0250 172.0250 173.2370 173.2370 197.3478 749.1719 4023.5805 DOWN -0.0000000 2.0000000 0 C -0.000000 2.000000 0 C -0.000000 2.000000 -37.785828303 -37.785828303243 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00002