Orca 5.0.4 RELEASE 1 2 18s5p2d1f 5s2p1d 4s3p2d1f 3s2p1d 0 1 C H 1 2 12.0107 AuxInfo=1/0/N:1/CRV:1.1/rA:2nC1H/rB:s1;/rC:-4.7045,2.4963,-.143;-4.953,2.9283,-1.1305; 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 44 ENuc 2.8704108523 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 2.551e-03 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:-4.7045,2.4963,-.143;-4.953,2.9283,-1.1305; 0 2 RIJCOSX NumFreq NoFrozenCore MP2 cc-pVtz cc-pVtz/C output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 4 -0.21508 0.07124 -0.14384 0.37396 -0.12363 0.25033 -0.85470 0.28272 -0.57198 0.64072 1.62858 -0.21508 0.07263 -0.14245 0.37396 -0.12604 0.24792 -0.85470 0.28822 -0.56648 0.63455 1.61290 MP2 UNRELAXED 0 1 C H 0.144829 -0.144829 0.949855 0.050145 0 1 C H 0.144292 -0.144292 0.948892 0.051108 0 1 C H 6.1167 0.8833 6.0000 1.0000 -0.1167 0.1167 1.9457 0.9522 0.9495 0.9495 0.9962 0.0027 0.9495 0 1 0 1 C H 6.1155 0.8845 6.0000 1.0000 -0.1155 0.1155 2.1173 0.9656 0.9136 0.9136 1.2037 0.0520 0.9136 0 1 -0.0000000 1.0000000 0 1 C H -0.116697 0.116697 1.041208 -0.041208 -0.0000000 0 1 C H -0.115469 0.115469 1.039854 -0.039854 0.00 0.00 0.00 0.00 0.00 2968.47 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 2968.47 0.002653 -0.011055 0.019654 -0.046309 12.0107 AuxInfo=1/0/N:1/CRV:1.1/rA:2nC1H/rB:s1;/rC:-4.7045,2.4963,-.143;-4.953,2.9283,-1.1305; -38.28150831 2.87041085 -41.15191916 -56.68356420 15.53164504 -76.55714705 38.27563875 2.00015335 0.758836 0.5 0.750000 0.008836 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 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 -308.0825 -23.9921 -12.8498 -11.5161 1.0778 4.4862 11.1472 11.6479 13.4028 14.0172 16.7190 20.2925 20.7992 22.8467 22.8827 31.2621 33.3367 33.3962 44.9080 62.2152 63.1779 63.9960 68.9374 76.8416 76.8454 79.9681 79.9738 80.1295 80.1840 88.4034 88.4399 88.6926 92.2424 92.3757 97.7494 105.3776 105.3833 112.3427 112.5134 133.8791 137.3053 137.6386 139.6458 236.9981 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 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 -307.4610 -21.4521 -11.8093 1.5988 3.0241 4.6911 11.4169 13.7908 14.5500 15.0283 17.2442 20.8573 21.6715 24.4426 24.4503 31.6820 33.3714 34.0541 45.3386 63.5539 64.2084 65.0615 69.4578 77.5888 77.6253 80.3132 81.0799 81.2943 81.5872 88.8939 90.3108 90.6851 92.4096 93.6413 98.0038 105.6026 105.6289 112.2711 112.5694 134.1153 137.3770 138.1392 139.7946 237.4228 DOWN -0.0000000 0 1 C H -0.129805 0.129805 1.024401 -0.024401 0 1 C H 0.143414 -0.143414 0.944491 0.055509 0 1 C H 6.1298 0.8702 6.0000 1.0000 -0.1298 0.1298 2.0985 0.9583 0.9079 0.9079 1.1907 0.0504 0.9079 0 1 -38.393648695660 -0.21508 0.07761 -0.13748 0.37396 -0.13469 0.23927 -0.85470 0.30802 -0.54668 0.61238 1.55654 MP2 RELAXED 298.15 1.00 13.02 -38.39364870 0.00676268 0.00000001 0.00094418 0.00141627 -38.38452556 0.00236046 0.00676268 0.00912314 -38.38452556 0.00094421 -38.38358135 0.00065446 0.00000001 0.00343505 0.01598380 0.02007332 -38.38358135 -0.02007332 -38.40365467 -0.01000598