Orca 5.0.4 RELEASE 1 2 19s6p3d2f 6s3p2d 5s4p3d2f 4s3p2d 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 138 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) 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 8.216e-05 Time for diagonalization 0.003 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.002 sec Total time needed 0.005 sec Method Hartree-Fock(GTOs) IntName CH4_sp_orca HFTyp RHF Charge 0 Mult 1 NEL 10 Dim 264 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 1 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 1.912e-05 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.017 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 CCSD(T) Extrapolate(3/4,aug-cc) def2-TZVP/C def2/J TightSCF 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 0.863948 -0.215996 -0.215970 -0.216054 -0.215928 0 1 2 3 4 C H H H H 0.840638 -0.210169 -0.210143 -0.210226 -0.210100 0 1 2 3 4 C H H H H 1.307511 -0.326886 -0.326859 -0.326945 -0.326821 0 1 2 3 4 C H H H H 7.1880 0.7030 0.7030 0.7029 0.7031 6.0000 1.0000 1.0000 1.0000 1.0000 -1.1880 0.2970 0.2970 0.2971 0.2969 3.6418 0.9834 0.9834 0.9834 0.9835 3.6418 0.9834 0.9834 0.9834 0.9835 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9104 0.9104 0.9104 0.9105 0 1 0 2 0 3 0 4 0 1 2 3 4 C H H H H 7.2650 0.6837 0.6837 0.6837 0.6838 6.0000 1.0000 1.0000 1.0000 1.0000 -1.2650 0.3163 0.3163 0.3163 0.3162 3.7455 0.9809 0.9809 0.9809 0.9810 3.3634 0.9199 0.9199 0.9199 0.9200 0.3822 0.0610 0.0610 0.0610 0.0610 0.8408 0.8408 0.8408 0.8409 0 1 0 2 0 3 0 4 0 1 2 3 4 C H H H H 6.9695 0.7576 0.7576 0.7576 0.7577 6.0000 1.0000 1.0000 1.0000 1.0000 -0.9695 0.2424 0.2424 0.2424 0.2423 3.7604 0.9583 0.9583 0.9583 0.9582 3.7604 0.9583 0.9583 0.9583 0.9582 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9401 0.9401 0.9401 0.9401 0 1 0 2 0 3 0 4 -0.0000000 0 1 2 3 4 C H H H H -1.188003 0.297015 0.297015 0.297070 0.296903 -0.0000000 0 1 2 3 4 C H H H H -1.265009 0.316265 0.316265 0.316313 0.316166 -0.0000000 0 1 2 3 4 C H H H H -0.969458 0.242380 0.242377 0.242444 0.242257 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -304.9203 -25.6809 -14.8418 -14.8404 -14.8386 0.8382 1.3729 1.3730 1.3731 3.3734 3.3736 3.3738 3.8620 6.0694 6.0700 6.2132 6.2134 6.2136 8.9769 8.9773 8.9775 9.1796 9.6344 9.6346 9.6347 10.6689 10.6695 10.6699 10.9249 12.6014 12.6018 12.6021 13.6229 13.6230 18.4554 18.4570 18.4574 21.6722 22.6391 22.6395 22.6400 24.3093 24.3101 24.3102 26.3652 26.3670 26.3674 26.3678 26.3687 26.6901 29.1282 29.1298 29.1304 29.5742 29.5759 29.5764 30.4641 30.4643 33.0659 33.0664 33.0673 34.4421 34.4442 35.7776 43.2725 43.2734 43.2737 44.0912 44.0918 44.0934 44.2971 47.1171 47.1182 47.1189 50.7897 50.7913 50.7925 52.4825 52.4839 52.4859 57.6262 57.6272 57.6275 61.0181 61.0191 70.4311 79.1116 88.4401 88.4412 88.4420 94.8991 94.9019 97.2518 97.2535 97.2540 97.3832 97.3839 97.3851 106.4269 106.4287 106.4304 110.3436 110.3443 110.3457 110.7805 110.7848 110.7860 112.0579 112.0582 116.0632 124.5655 124.5720 124.5726 129.5647 129.5668 130.7112 130.7141 130.7167 132.2582 132.2591 132.2623 141.3735 141.3744 141.3764 144.5098 153.5175 153.5227 153.5428 158.5147 158.5253 158.5613 169.6637 169.6689 169.6726 179.7703 179.7737 179.7784 482.4212 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; -40.21364776 13.47724537 -53.69089313 -79.81082098 26.11992785 -80.38147973 40.16783197 2.00114061 -40.213647763 -0.239985638 -40.453633401 0.007005543 -0.006713172 -0.246698810 -40.453633401 -40.460346573 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -304.8949 -25.6787 -14.8470 -14.8456 -14.8439 0.7466 1.2287 1.2288 1.2288 2.8929 2.8931 2.8933 3.3575 5.0343 5.0343 5.0344 5.6343 5.6345 7.2989 7.3872 7.3875 7.3878 7.6295 7.6296 7.6296 7.9524 7.9526 7.9528 9.0538 10.6763 10.6766 10.6769 10.6819 10.6826 14.8947 14.8952 14.8953 15.0779 15.0782 16.5388 18.5821 18.5826 18.5827 19.4430 19.4431 19.4434 19.8884 19.8888 19.8894 20.3541 20.9602 20.9611 20.9618 21.7431 21.7441 21.7443 24.0265 24.0266 24.0275 24.0769 24.8045 24.8047 26.8292 26.8302 29.0593 29.0600 29.0616 30.2342 31.2138 31.2150 31.2159 33.5073 33.5081 33.5084 37.2417 37.2418 37.2421 40.7438 40.7457 40.7471 41.3491 42.4058 42.4068 42.4073 44.8988 44.8991 49.6626 49.6641 49.6662 50.2668 50.2686 50.2696 51.3408 51.7302 51.7311 51.9886 51.9915 51.9956 53.1828 54.4302 54.4317 54.4322 54.6925 54.6939 56.4045 56.4071 56.4087 57.1027 57.1042 57.1055 58.6665 59.1562 60.9935 60.9968 60.9979 62.3732 62.3741 62.3743 65.5605 65.5613 65.5634 72.1622 72.1630 72.1668 73.2539 73.2544 76.0395 76.0403 76.0405 76.1804 76.1818 76.1826 76.2505 81.0975 81.0987 81.9161 81.9169 81.9175 85.7097 85.7125 85.7148 86.9281 91.5813 91.5821 100.2926 100.2941 100.2980 100.3186 100.3202 100.3204 105.1464 105.6877 105.6893 105.6914 108.9804 108.9825 108.9830 112.0419 112.0435 112.0464 113.5505 115.9497 115.9508 117.0238 117.0256 117.0263 117.2130 117.2153 128.5407 128.5456 128.5471 134.0602 134.0622 134.0708 140.1968 166.0027 166.0060 167.1806 167.1851 167.1877 169.5069 169.5079 169.5088 176.6183 183.0342 185.1264 185.1281 185.1297 186.9658 186.9670 186.9674 187.7644 187.7796 187.7818 190.2063 190.2157 190.2228 196.0359 196.0376 196.0392 200.5453 204.6415 206.4136 206.4152 206.4182 211.4320 211.4330 213.8243 213.8322 213.8456 214.3392 214.3443 214.3463 219.8640 219.8658 230.9681 230.9685 230.9688 231.8617 232.9091 232.9203 235.1487 235.1523 235.1558 247.7123 247.7152 247.7207 250.1699 250.1705 250.1716 252.5488 252.5515 252.5542 256.6166 256.6201 256.6249 261.0507 261.0556 264.4418 271.0677 271.0738 273.4771 273.4781 273.4808 279.0354 279.0358 279.0364 280.1928 280.1929 288.2768 288.2833 288.2879 297.4823 298.4139 298.4172 298.4226 313.1484 313.1546 313.1675 358.8724 358.8835 358.8955 376.0564 807.5197 -40.216277277 -0.258959060 -40.475236337 0.007680958 -0.007281946 -0.266241006 -40.475236337 -40.482518283 -0.0000000 0 1 2 3 4 C H H H H -0.982755 0.245703 0.245700 0.245760 0.245592 0 1 2 3 4 C H H H H 1.283635 -0.320918 -0.320890 -0.320977 -0.320850 0 1 2 3 4 C H H H H 6.9828 0.7543 0.7543 0.7542 0.7544 6.0000 1.0000 1.0000 1.0000 1.0000 -0.9828 0.2457 0.2457 0.2458 0.2456 3.8626 0.9788 0.9788 0.9788 0.9787 3.5175 0.9083 0.9083 0.9083 0.9082 0.3451 0.0705 0.0705 0.0705 0.0705 0.8794 0.8794 0.8794 0.8794 0 1 0 2 0 3 0 4 aug-cc-pVTZ aug-cc-pVQZ -40.213647763 -40.216277277 3/4 -40.216984479 MDCI MDCI aug-cc-pVTZ aug-cc-pVQZ -0.246698810 -0.266241006 3/4 -0.280152890 -40.497137369356 -0.00015 0.00014 -0.00001 0.00003 -0.00004 -0.00001 -0.00043 0.00039 -0.00004 0.00005 0.00012 MDCI