Orca 5.0.4 RELEASE 1 2 18s5p2d1f 5s2p1d 4s3p2d1f 3s2p1d 0 1 2 3 4 C H H H H 1 2 2 2 2 12.0107 AuxInfo=1/0/N:1/rA:5nCHHHH/rB:s1;s1;s1;s1;/rC:-4.5202,2.7921,-.0076;-3.4863,3.0572,-.1874;-5.0332,3.629,.4483;-4.5635,1.9378,.6556;-4.9976,2.5444,-.9468; Method Hartree-Fock(GTOs) RI-approximation to the Coulomb term is turned on functions 93 RIJ-COSX (HFX calculated with COS-X)) on IntName CH4_hess_orca HFTyp RHF Charge 0 Mult 1 NEL 10 Dim 86 ENuc 13.5300141691 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 on SOSCFMaxIt 150 SOSCFStart 0.003300 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 TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 Smallest eigenvalue 1.888e-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 0.003 sec 6 1 1 1 1 12.0107 AuxInfo=1/0/N:1/rA:5nCHHHH/rB:s1;s1;s1;s1;/rC:-4.5202,2.7921,-.0076;-3.4863,3.0572,-.1874;-5.0332,3.629,.4483;-4.5635,1.9378,.6556;-4.9976,2.5444,-.9468; 0 1 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 0.00016 -0.00010 0.00007 -0.00002 0.00015 0.00014 0.00007 -0.00017 -0.00010 0.00018 0.00046 0.00016 -0.00010 0.00006 -0.00002 0.00015 0.00014 0.00007 -0.00017 -0.00010 0.00018 0.00046 MP2 UNRELAXED 0 1 2 3 4 C H H H H 0.141731 -0.035414 -0.035455 -0.035394 -0.035469 0 1 2 3 4 C H H H H 0.142419 -0.035586 -0.035627 -0.035566 -0.035640 0 1 2 3 4 C H H H H 6.3770 0.9049 0.9067 0.9047 0.9067 6.0000 1.0000 1.0000 1.0000 1.0000 -0.3770 0.0951 0.0933 0.0953 0.0933 3.9064 0.9785 0.9790 0.9784 0.9790 3.9064 0.9785 0.9790 0.9784 0.9790 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9764 0.9768 0.9763 0.9768 0 1 0 2 0 3 0 4 0 1 2 3 4 C H H H H 6.3818 0.9037 0.9054 0.9035 0.9055 6.0000 1.0000 1.0000 1.0000 1.0000 -0.3818 0.0963 0.0946 0.0965 0.0945 4.0156 0.9902 0.9906 0.9901 0.9906 3.7452 0.9368 0.9372 0.9366 0.9372 0.2704 0.0534 0.0535 0.0534 0.0535 0.9361 0.9365 0.9360 0.9365 0 1 0 2 0 3 0 4 -0.0000000 0 1 2 3 4 C H H H H -0.376982 0.095057 0.093343 0.095308 0.093274 -0.0000000 0 1 2 3 4 C H H H H -0.381810 0.096253 0.094562 0.096500 0.094495 0.00 0.00 0.00 0.00 0.00 0.00 1357.78 1358.14 1358.28 1599.10 1599.42 3093.01 3214.82 3214.89 3215.33 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 0.000000 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 0.000000 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 -0.111076 0.026765 0.050554 -0.036905 -0.277093 -0.144323 0.286804 0.278148 -0.022923 0.534394 -0.192263 -0.195702 0.539247 -0.127712 -0.239438 -0.057056 -0.043594 -0.102239 0.019659 0.144899 0.539236 0.407035 -0.003239 0.377514 0.281927 0.324842 0.405642 -0.028754 0.052954 -0.104151 0.004265 0.113982 -0.050981 0.194699 -0.495911 0.209284 -0.191345 -0.272584 0.397881 0.006629 -0.017792 -0.167812 -0.060804 -0.571882 0.168120 -0.000132 0.000039 -0.000008 -0.145643 0.437972 -0.191476 0.382314 0.061697 0.316979 -0.481700 -0.064820 -0.114879 0.246603 -0.435317 -0.010524 0.000040 -0.000031 0.000049 0.025772 0.207431 0.454054 0.218946 0.311025 -0.324821 0.130095 -0.300219 -0.378092 -0.375290 -0.217871 0.248273 0.000178 -0.000006 0.000195 -0.478754 -0.122782 0.083312 0.237034 -0.386614 -0.210517 0.020084 0.395580 -0.306993 0.219521 0.113892 0.431871 -0.021641 0.086723 -0.021985 -0.043830 0.008401 0.002157 0.304608 -0.485991 -0.279444 -0.035576 -0.593684 0.470674 0.032668 0.037912 0.068583 0.089074 0.018807 -0.013501 -0.821334 -0.211486 0.143254 -0.132813 0.251817 0.132145 0.008797 -0.198283 0.154143 -0.116029 -0.066146 -0.268675 -0.008217 -0.024459 -0.088365 -0.010535 -0.007391 -0.017337 -0.238197 0.380527 0.191208 -0.014949 -0.265145 0.182957 0.361596 0.183456 0.696099 6 7 8 9 10 11 12 13 14 1357.78 1358.14 1358.28 1599.10 1599.42 3093.01 3214.82 3214.89 3215.33 0.000568 0.000565 0.000566 0.000000 0.000000 0.000000 0.000307 0.000307 0.000306 0.021185 -0.005076 -0.009661 0.010838 0.008355 0.019439 -0.000812 -0.021669 0.009780 -0.000076 0.000105 -0.000000 0.000031 0.000022 0.000023 0.000025 0.000016 0.000074 -0.004160 0.016490 -0.004260 0.016955 0.003603 -0.002557 -0.001570 -0.004706 -0.016774 12.0107 AuxInfo=1/0/N:1/rA:5nCHHHH/rB:s1;s1;s1;s1;/rC:-4.5202,2.7921,-.0076;-3.4863,3.0572,-.1874;-5.0332,3.629,.4483;-4.5635,1.9378,.6556;-4.9976,2.5444,-.9468; -40.21358042 13.53001417 -53.74359459 -79.91028656 26.16669197 -80.40638110 40.19280068 2.00051700 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 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -304.8595 -25.7338 -14.8725 -14.8718 -14.8711 3.9208 6.2600 6.2603 6.2605 9.9025 9.9033 9.9036 17.5400 17.7021 17.7025 17.7029 18.6674 18.6687 20.6662 29.3725 29.3736 29.3737 31.5171 31.5190 31.5192 35.9463 35.9483 35.9494 41.8354 41.8361 41.8380 43.5888 43.5912 49.4695 65.8677 65.8700 65.8702 69.7292 81.4537 81.4559 81.4577 85.2965 85.3007 85.5734 85.5742 85.5757 90.0920 90.0947 90.0963 98.6021 98.6027 98.6038 102.0142 102.0209 102.0225 103.5287 103.5298 106.0581 111.5698 111.5726 111.5730 112.3308 112.3317 119.7075 119.7101 119.7105 123.9559 123.9575 123.9583 132.2375 138.2323 138.2345 138.2376 149.6365 149.6382 149.6397 150.3987 150.4035 150.4123 152.2434 154.3204 154.3247 169.4543 169.4563 169.4573 397.6852 -0.0000000 0 1 2 3 4 C H H H H -0.494191 0.124301 0.122714 0.124553 0.122622 0 1 2 3 4 C H H H H 0.123100 -0.030759 -0.030795 -0.030733 -0.030813 0 1 2 3 4 C H H H H 6.4942 0.8757 0.8773 0.8754 0.8774 6.0000 1.0000 1.0000 1.0000 1.0000 -0.4942 0.1243 0.1227 0.1246 0.1226 3.9965 0.9873 0.9878 0.9872 0.9878 3.7256 0.9349 0.9353 0.9348 0.9354 0.2709 0.0524 0.0524 0.0524 0.0524 0.9312 0.9316 0.9311 0.9317 0 1 0 2 0 3 0 4 -40.428100710995 0.00016 -0.00007 0.00009 -0.00002 0.00014 0.00012 0.00007 -0.00016 -0.00009 0.00018 0.00046 MP2 RELAXED 298.15 1.00 16.04 -40.42810071 0.04558789 0.00003300 0.00141627 0.00141627 -40.37964729 0.00286554 0.04558789 0.04845343 -40.37964729 0.00094421 -40.37870308 0.00000000 0.00003789 0.00582584 0.01627961 0.02214333 -40.37870308 -0.02214333 -40.40084641 0.02725430