Orca 5.0.4 RELEASE 1 2 22s7p4d3f2g 7s4p3d2f 6s5p4d3f2g 5s4p3d2f 0 1 C H 1 2 12.0107 AuxInfo=1/0/N:1/CRV:1.1/rA:2nC1H/rB:s1;/rC:.0196,-.034,.0777;-.2331,.4052,-.9261; Method Hartree-Fock(GTOs) IntName CH_sp_orca HFTyp UHF Charge 0 Mult 2 NEL 7 Dim 126 ENuc 2.8235804032 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 6.736e-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 0.003 sec 6 1 12.0107 AuxInfo=1/0/N:1/CRV:1.1/rA:2nC1H/rB:s1;/rC:.0196,-.034,.0777;-.2331,.4052,-.9261; 0 2 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 4 -0.21865 0.07959 -0.13906 0.38016 -0.13838 0.24178 -0.86888 0.31628 -0.55260 0.61900 1.57338 0 1 C H 0.710015 -0.710015 0.742259 0.257741 0 1 C H 6.2755 0.7245 6.0000 1.0000 -0.2755 0.2755 1.8142 0.8329 0.8288 0.8288 0.9854 0.0042 0.8288 0 1 0.0000000 1.0000000 0 1 C H -0.275478 0.275478 1.051933 -0.051933 12.0107 AuxInfo=1/0/N:1/CRV:1.1/rA:2nC1H/rB:s1;/rC:.0196,-.034,.0777;-.2331,.4052,-.9261; -38.28387703 2.82358040 -41.10745743 -56.58815520 15.48069777 -76.54159281 38.25771578 2.00068382 0.759763 0.5 0.750000 0.009763 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 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 -308.2210 -23.9024 -12.8709 -11.5816 0.5007 0.7153 2.1983 2.2651 2.8265 3.4658 5.2706 5.9368 5.9663 6.3533 6.3588 7.7278 7.8651 8.0072 9.2421 11.6086 12.1519 13.1491 14.9747 17.1121 17.1953 17.9976 17.9978 20.1699 20.5733 20.5738 21.0336 21.2347 21.2738 22.6579 22.6964 24.2684 25.0420 25.0558 25.0737 25.1830 29.5177 34.3479 34.7284 39.1181 45.1617 45.1629 45.8151 46.0259 46.4530 52.0472 52.6461 52.6641 53.4199 53.4418 57.6366 57.6666 57.6680 58.0291 58.0375 59.3368 59.4313 61.3932 61.4019 61.7509 61.7512 62.4811 64.6824 65.0398 65.5625 65.5718 65.5971 65.8136 66.0663 72.2673 72.4611 79.3259 87.3720 94.4621 94.7915 96.0692 96.0782 108.9283 112.1619 112.4405 112.5644 159.2851 159.3185 159.5971 159.8099 160.6752 160.6785 161.2984 161.2990 162.6016 168.6822 169.0327 170.0045 170.5182 173.5680 173.5749 176.0856 176.0863 176.3690 178.9046 178.9597 182.3058 184.2898 184.2899 196.6999 198.4618 198.8538 208.2169 208.2185 223.9782 224.2070 226.0410 242.7486 242.7507 248.1449 253.8610 254.1141 270.1762 270.5763 281.2715 328.7339 627.0061 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 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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 -307.5899 -21.3329 -11.8408 0.7432 0.8041 1.4667 2.2891 3.0492 3.5866 3.8997 5.3401 5.9746 6.2201 6.5169 6.5327 7.7670 8.0456 8.2671 9.4897 11.7671 13.3997 14.2968 15.2594 17.1962 17.5639 18.2753 18.2879 20.4777 20.8012 20.8023 21.1776 21.8901 22.0107 22.7076 23.2218 24.3474 25.0925 25.3905 25.4293 25.5279 29.7914 34.8400 35.4960 39.3547 45.2818 45.2843 46.1669 46.5380 46.9320 52.1957 52.7801 52.7989 53.5702 54.5004 58.0405 58.0415 58.1071 58.6954 58.7133 59.5805 60.4436 62.2824 62.4616 62.4686 62.5418 63.1408 64.7117 65.4309 65.6519 65.8744 65.8864 66.1832 66.6616 72.3138 72.9963 79.7395 87.5916 94.4692 95.0061 96.2969 96.3210 109.0795 112.2649 112.8265 113.0902 159.6174 159.7026 159.8015 160.9135 161.1559 161.3703 162.0259 162.0298 162.9548 168.8349 169.8422 170.1307 171.3170 174.5905 174.6284 176.7619 177.1703 177.1788 179.7241 179.9395 182.5912 184.4175 184.4177 196.8299 198.6419 199.7720 208.3978 208.4047 223.9508 224.2965 226.0874 242.7587 242.7618 248.2372 253.8382 254.1859 270.2164 270.8605 281.3230 328.7977 627.4151 DOWN -38.283877135 -0.158438301 -38.442315436 0.010233912 UHF -0.004105555 0.0000000 0 1 C H -0.276564 0.276564 1.023562 -0.023562 0 1 C H 0.703057 -0.703057 0.739915 0.260085 0 1 C H 6.2766 0.7234 6.0000 1.0000 -0.2766 0.2766 2.1697 0.8488 0.7727 0.7727 1.3970 0.0761 0.7727 0 1 -38.446420990776 -0.21865 0.09315 -0.12550 0.38016 -0.16195 0.21821 -0.86888 0.37015 -0.49872 0.55865 1.41998 MDCI