Orca 5.0.4 RELEASE 1 2 19s6p3d2f 6s3p2d 5s4p3d2f 4s3p2d 0 1 C H 1 2 12.0107 AuxInfo=1/0/N:1/CRV:1.1/rA:2nC1H/rB:s1;/rC:.0195,-.0339,.0775;-.2322,.4038,-.9229; Method Hartree-Fock(GTOs) IntName CH_sp_orca HFTyp UHF Charge 0 Mult 2 NEL 7 Dim 69 ENuc 2.8334764222 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 2.099e-04 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 1 12.0107 AuxInfo=1/0/N:1/CRV:1.1/rA:2nC1H/rB:s1;/rC:.0195,-.0339,.0775;-.2322,.4038,-.9229; 0 2 SP CCSD(T) aug-cc-pVTZ aug-cc-pVTZ/C TightSCF NoFrozenCore output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 -0.21789 0.07794 -0.13995 0.37883 -0.13550 0.24333 -0.86584 0.30970 -0.55615 0.62297 1.58347 0 1 C H 0.540907 -0.540907 0.811457 0.188543 0 1 C H 6.4054 0.5946 6.0000 1.0000 -0.4054 0.4054 1.6970 0.7039 0.7001 0.7001 0.9968 0.0037 0.7001 0 1 -0.0000000 1.0000000 0 1 C H -0.405394 0.405394 1.047553 -0.047553 12.0107 AuxInfo=1/0/N:1/CRV:1.1/rA:2nC1H/rB:s1;/rC:.0195,-.0339,.0775;-.2322,.4038,-.9229; -38.28212440 2.83347642 -41.11560082 -56.60055728 15.48495646 -76.52675208 38.24462768 2.00098044 0.759676 0.5 0.750000 0.009676 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 57 58 59 60 61 62 63 64 65 66 67 68 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -308.2335 -23.9387 -12.8776 -11.5711 0.5194 0.7990 2.5743 2.6608 3.3117 3.9205 6.1850 7.2883 7.3855 8.2190 8.2241 10.0046 10.3717 10.4988 10.8847 15.3526 15.5349 16.5062 18.1810 23.7816 23.7817 23.9807 24.0895 25.8875 28.9124 28.9308 29.3613 29.4598 29.4930 29.5916 29.8154 35.1086 35.4298 35.6422 36.2180 36.2463 42.0102 47.5240 47.6983 55.0394 72.0934 72.5469 77.7311 84.2014 87.5911 87.6160 91.2825 91.2850 92.9879 92.9913 93.5598 93.5599 96.6724 99.3745 99.5913 103.1636 113.1718 113.1754 124.6792 124.8802 137.3304 137.6581 140.6285 148.1910 311.2470 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 57 58 59 60 61 62 63 64 65 66 67 68 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 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 -307.6082 -21.3754 -11.8407 0.8310 0.8418 1.5863 2.6928 3.5502 4.0698 4.4360 6.3012 7.4038 7.7277 8.5266 8.5269 10.1452 10.5281 10.8187 11.1179 15.7889 16.8051 17.8531 18.4661 24.0993 24.1407 24.1413 24.5570 26.3143 29.6257 29.6489 29.9062 29.9397 30.0731 30.3783 30.5575 35.1994 35.4423 35.9811 36.5741 36.6422 42.4192 47.8242 48.6536 55.4410 72.8449 74.1868 77.9461 84.6015 87.8221 88.8853 92.0099 92.0248 94.4853 94.5768 94.6511 94.6541 97.3644 99.5169 100.6429 103.4299 113.4162 113.4376 124.6258 124.9542 137.3987 138.1513 140.8128 148.3386 311.6971 DOWN -38.282124520 -0.140530609 -38.422655130 0.010068368 UHF -0.003691892 -0.0000000 0 1 C H -0.406852 0.406852 1.017785 -0.017785 0 1 C H 0.534938 -0.534938 0.805900 0.194100 0 1 C H 6.4069 0.5931 6.0000 1.0000 -0.4069 0.4069 2.0516 0.7103 0.6396 0.6396 1.4119 0.0707 0.6396 0 1 -38.426347021260 -0.21789 0.09287 -0.12502 0.37883 -0.16146 0.21737 -0.86584 0.36903 -0.49681 0.55651 1.41453 MDCI