Orca 5.0.4 RELEASE 1 2 22s7p4d3f2g 7s4p3d2f 6s5p4d3f2g 5s4p3d2f 0 1 2 C H H 1 2 2 12.0107 AuxInfo=1/0/N:1/CRV:1.2/rA:3nC2HH/rB:s1;s1;/rC:-.0214,-.0154,.055;1.046,-.0008,.0028;-.7914,.1846,-.6585; Method Hartree-Fock(GTOs) IntName CH2_T_sp_orca HFTyp UHF Charge 0 Mult 3 NEL 8 Dim 172 ENuc 6.2115393836 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 4.069e-05 Time for diagonalization 0.004 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 0.007 sec 6 1 1 12.0107 AuxInfo=1/0/N:1/CRV:1.2/rA:3nC2HH/rB:s1;s1;/rC:-.0214,-.0154,.055;1.046,-.0008,.0028;-.7914,.1846,-.6585; 0 3 SP CCSD(T) aug-cc-pVQZ def2-TZVP/C def2/J TightSCF NoFrozenCore output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 16 0.23880 -0.15908 0.07971 0.17250 -0.11492 0.05758 -0.61520 0.40984 -0.20536 0.22769 0.57873 0 1 2 C H H 1.092708 -0.546358 -0.546350 1.182686 0.408659 0.408655 0 1 2 C H H 6.7175 0.6412 0.6412 6.0000 1.0000 1.0000 -0.7175 0.3588 0.3588 3.5988 0.8939 0.8939 1.6997 0.8810 0.8810 1.8991 0.0129 0.0129 0.8498 0.8498 0 1 0 2 -0.0000000 2.0000000 0 1 2 C H H -0.717530 0.358767 0.358763 2.162281 -0.081141 -0.081141 12.0107 AuxInfo=1/0/N:1/CRV:1.2/rA:3nC2HH/rB:s1;s1;/rC:-.0214,-.0154,.055;1.046,-.0008,.0028;-.7914,.1846,-.6585; -38.94041772 6.21153938 -45.15195711 -64.01571741 18.86376030 -77.87918373 38.93876601 2.00004242 2.015943 1.0 2.000000 0.015943 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 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -306.4976 -25.9044 -16.9099 -12.3250 -11.1437 0.7484 1.1075 2.0060 2.1695 3.3729 3.4153 4.9224 4.9587 5.8353 6.1342 6.1611 7.0623 7.2636 7.4392 8.0973 8.4081 8.4712 9.1563 10.1803 12.3604 12.6065 13.3461 15.4629 16.0482 17.2737 17.3525 18.6146 19.1241 19.1739 19.1905 20.0125 20.6440 20.6855 20.9873 21.0203 21.3922 21.6389 23.5797 24.5036 24.5792 25.1923 25.8733 27.8186 28.8669 28.9877 30.8766 31.1625 33.3357 38.2942 39.1343 39.8868 40.3086 41.2760 45.5816 45.8086 46.1821 46.4032 46.5706 47.9946 48.0418 49.2536 51.7960 52.3135 52.8981 53.1803 53.6179 55.2774 55.5647 55.9091 58.2669 58.4597 59.1405 59.8809 61.4204 61.8593 62.2396 62.4420 62.8022 63.9730 65.4338 66.5330 66.7330 67.6195 67.7022 69.8274 70.7015 71.1642 75.7175 75.8299 76.5353 78.3003 82.5272 90.1801 90.5242 94.8709 96.0881 96.5631 96.9743 99.9950 103.5415 105.4766 105.5940 109.0240 113.7870 115.0835 115.8997 117.3620 117.4321 125.2595 131.8372 159.0004 160.6473 160.9081 161.1132 162.2775 162.3121 163.5379 164.7017 166.6397 167.2992 173.5846 173.8357 174.0931 174.1334 175.2428 176.0805 181.5595 181.8583 186.0458 186.1127 186.9966 188.3799 192.7460 195.6355 196.4243 202.3568 207.3831 207.6738 208.4380 215.6457 218.4308 223.7255 224.3494 228.2861 229.3532 230.5881 230.9096 233.1115 244.4077 249.9011 250.3806 251.8184 253.0203 254.6575 259.7794 262.4724 264.5211 271.1033 284.4503 286.2571 287.6697 288.4586 301.1734 305.3781 331.1473 363.3609 702.7225 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 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -305.2123 -21.2654 -16.0798 0.7979 1.1171 1.4334 1.6176 3.4126 3.5537 3.6988 4.2663 5.1028 5.1223 6.0102 6.5277 6.5307 7.4666 7.8355 8.1077 8.1726 8.5337 9.1056 9.6423 10.5860 13.0556 13.9020 14.8827 16.5715 16.7836 18.2028 18.2580 18.7305 19.3665 19.3701 19.3854 20.7610 20.8053 21.1057 21.3240 21.7922 22.0983 22.2729 24.3219 25.1891 25.3521 25.4736 26.2563 28.5177 29.0226 29.6061 31.3890 32.2408 34.8123 38.4993 39.6931 40.0986 40.9171 41.8919 45.8371 45.9892 46.7097 46.7274 47.4364 48.1189 48.1359 50.0352 52.0600 52.5368 52.9698 53.5287 54.4775 55.4043 56.0928 56.4730 59.4976 60.1858 60.7988 60.9681 62.3257 63.1851 63.3242 63.4218 64.1614 65.2355 65.8464 67.1928 67.2563 68.3166 68.4177 70.6521 71.3190 71.7379 76.2175 76.3671 77.0094 78.8517 83.2333 90.3717 90.9498 95.2167 96.5624 97.0096 97.2420 100.3631 103.7407 106.0088 106.0367 109.3923 114.0767 115.7054 116.6929 118.0456 118.0763 125.9134 132.1563 160.0224 161.2905 161.7577 161.8089 163.4081 163.5031 164.6259 165.4533 167.5678 168.5412 174.5054 174.7121 175.3660 175.6542 176.9754 177.7099 182.5789 182.6548 186.4745 186.4772 187.6156 188.7682 193.3495 196.5891 197.1556 203.5450 207.7352 208.2299 209.5339 215.9239 218.7168 223.8129 224.4693 228.5659 229.4601 230.7785 230.9872 233.2933 244.4615 250.0505 250.4846 251.9445 253.1083 254.7242 259.9249 262.5859 264.5779 271.1813 284.8024 286.6527 287.9838 288.6429 301.3158 305.6248 331.3863 363.5068 703.4665 DOWN -38.940417522 -0.172143896 -39.112561418 0.010036149 UHF -0.004117896 -0.0000000 0 1 2 C H H -0.700922 0.350463 0.350459 2.074430 -0.037215 -0.037215 0 1 2 C H H 1.082630 -0.541319 -0.541311 1.173217 0.413393 0.413389 0 1 2 C H H 6.7009 0.6495 0.6495 6.0000 1.0000 1.0000 -0.7009 0.3505 0.3505 3.6955 0.9135 0.9135 1.6219 0.8412 0.8413 2.0736 0.0723 0.0723 0.8110 0.8110 0 1 0 2 -39.116679314423 0.23880 -0.15588 0.08291 0.17250 -0.11261 0.05989 -0.61520 0.40160 -0.21360 0.23683 0.60197 MDCI