Orca 5.0.4 RELEASE 1 2 22s7p3d2f 6s3p1d 6s6p3d2f 4s3p1d 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:;1.0379,.2662,-.1805;-.5151,.8403,.4575;-.0435,-.8578,.6656;-.4794,-.2487,-.9429; Method Hartree-Fock(GTOs) IntName CH4_sp_orca HFTyp RHF Charge 0 Mult 1 NEL 10 Dim 125 ENuc 13.4772453694 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) 2.000e-06 Converg. threshold II (energy diff.) 1.000e-09 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 1.000e-12 Eh TCut 1.000e-14 Eh ConvCheckMode Total+1el-Energy ConvForced 1 TolE 1.000e-09 Eh 1-El. energy change 1.000e-06 Eh TolG 2.000e-06 TolX 2.000e-06 TolErr 1.000e-08 Smallest eigenvalue 9.219e-05 Time for diagonalization 0.002 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 0.004 sec 6 1 1 1 1 12.0107 AuxInfo=1/0/N:1/rA:5nCHHHH/rB:s1;s1;s1;s1;/rC:;1.0379,.2662,-.1805;-.5152,.8403,.4575;-.0435,-.8578,.6656;-.4794,-.2487,-.9429; 0 1 SP F12/RI-CCSD(T) cc-pVTZ-F12 cc-pVTZ-F12-CABS cc-pVQZ/C VeryTightSCF NoFrozenCore output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 4 -0.00015 0.00015 -0.00000 0.00003 -0.00004 -0.00001 -0.00043 0.00041 -0.00002 0.00003 0.00007 0 1 2 3 4 C H H H H 0.576267 -0.144075 -0.144054 -0.144127 -0.144011 0 1 2 3 4 C H H H H 6.3130 0.9217 0.9217 0.9217 0.9218 6.0000 1.0000 1.0000 1.0000 1.0000 -0.3130 0.0783 0.0783 0.0783 0.0782 3.8717 0.9926 0.9926 0.9926 0.9926 3.8717 0.9926 0.9926 0.9926 0.9926 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.9679 0.9679 0.9679 0.9679 0 1 0 2 0 3 0 4 0.0000000 0 1 2 3 4 C H H H H -0.313034 0.078267 0.078256 0.078313 0.078197 12.0107 AuxInfo=1/0/N:1/rA:5nCHHHH/rB:s1;s1;s1;s1;/rC:;1.0379,.2662,-.1805;-.5151,.8403,.4575;-.0435,-.8578,.6656;-.4794,-.2487,-.9429; -40.21584008 13.47724537 -53.69308545 -79.81563872 26.12255327 -80.40100256 40.18516248 2.00076341 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 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -304.8956 -25.6800 -14.8483 -14.8469 -14.8452 1.6603 2.1067 2.1068 2.1069 5.7251 5.7254 5.7255 6.3922 9.5996 9.5998 9.6000 10.1839 10.1845 13.2654 13.2663 13.2671 14.3904 16.5258 16.8951 16.8960 16.8961 21.3361 21.3364 21.3374 23.0831 23.0870 23.0880 26.5789 26.5800 27.7845 27.7852 27.7862 29.0755 37.4949 37.4957 37.4968 39.9503 41.2892 41.2913 41.2918 46.3294 46.3303 49.0591 49.0623 49.0637 49.6404 49.6423 49.6428 52.3317 52.3320 52.3328 55.5290 55.7592 55.7619 55.8195 57.7153 57.7163 57.7176 62.5976 62.5987 62.5993 64.2782 64.2789 66.6136 66.6161 66.6194 70.8903 70.8931 70.8948 73.2490 73.2496 73.2512 81.6725 81.6734 81.6758 87.8552 87.8575 87.8589 88.4828 93.0586 98.0482 98.0505 103.1928 103.1935 103.1949 132.2201 132.2207 132.2216 135.3926 135.3940 135.3971 149.1639 162.9519 162.9527 163.1494 163.1511 163.1563 165.3432 165.3470 165.3550 167.4998 167.5000 167.5005 180.4932 195.2298 195.2336 195.2395 228.8752 228.8788 233.8212 233.8247 233.8279 253.1330 258.5893 258.5944 258.6009 588.7012 588.7090 588.7155 617.0329 0.007670436 -0.007012631 0.0000000 0 1 2 3 4 C H H H H -0.380788 0.095205 0.095197 0.095243 0.095143 0 1 2 3 4 C H H H H 0.553515 -0.138387 -0.138366 -0.138440 -0.138321 0 1 2 3 4 C H H H H 6.3808 0.9048 0.9048 0.9048 0.9049 6.0000 1.0000 1.0000 1.0000 1.0000 -0.3808 0.0952 0.0952 0.0952 0.0951 3.9808 1.0183 1.0183 1.0183 1.0183 3.6582 0.9414 0.9414 0.9414 0.9413 0.3227 0.0770 0.0770 0.0770 0.0770 0.9145 0.9145 0.9146 0.9145 0 1 0 2 0 3 0 4 -40.506363528052 -0.00015 0.00014 -0.00001 0.00003 -0.00004 -0.00001 -0.00043 0.00039 -0.00004 0.00004 0.00011 MDCI