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:.0869,0,0;-1.0354,0,0; Method Hartree-Fock(GTOs) IntName CH_sp_orca HFTyp UHF Charge 0 Mult 2 NEL 7 Dim 126 ENuc 2.8290900885 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 6.693e-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:.0869,0,0;-1.0354,0,0; 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 -0.97139 0.35090 -0.62049 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.62049 1.57715 0 1 C H 0.711803 -0.711803 0.741481 0.258519 0 1 C H 6.2773 0.7227 6.0000 1.0000 -0.2773 0.2773 1.8122 0.8310 0.8269 0.8269 0.9853 0.0041 0.8269 0 1 -0.0000000 1.0000000 0 1 C H -0.277295 0.277295 1.051764 -0.051764 12.0107 AuxInfo=1/0/N:1/CRV:1.1/rA:2nC1H/rB:s1;/rC:.0869,0,0;-1.0354,0,0; -38.28392229 2.82909009 -41.11301237 -56.59840692 15.48539455 -76.54428738 38.26036510 2.00061571 0.759749 0.5 0.750000 0.009749 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 -308.2131 -23.9177 -12.8755 -11.5800 0.5010 0.7150 2.1979 2.2646 2.8260 3.4659 5.2750 5.9371 5.9668 6.3529 6.3584 7.7262 7.8643 8.0075 9.2491 11.6100 12.1582 13.1543 14.9845 17.1072 17.1907 17.9949 17.9950 20.1829 20.5727 20.5732 21.0385 21.2351 21.2749 22.6666 22.7040 24.2709 25.0450 25.0574 25.0767 25.1841 29.5136 34.3486 34.7296 39.1512 45.1698 45.1711 45.7957 46.0060 46.4389 52.0784 52.6326 52.6518 53.4709 53.4949 57.6393 57.6665 57.6681 58.0272 58.0358 59.3240 59.4198 61.4073 61.4160 61.7500 61.7503 62.4709 64.6888 65.0469 65.5860 65.5948 65.6039 65.8263 66.0734 72.2585 72.4524 79.3719 87.4653 94.5300 94.8597 96.1580 96.1670 108.9040 112.2073 112.4859 112.6584 159.3130 159.3474 159.5772 159.7912 160.6559 160.6592 161.2996 161.3002 162.5320 168.7418 169.0919 169.9807 170.4944 173.5720 173.5791 176.0869 176.0876 176.3785 178.9029 178.9580 182.4776 184.3473 184.3473 196.7521 198.5939 198.9862 208.3648 208.3664 224.0377 224.2667 226.0646 242.8598 242.8619 248.3264 253.8702 254.1246 270.5776 270.9785 281.4737 328.9641 627.5556 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 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 -307.5823 -21.3517 -11.8425 0.7429 0.8043 1.4667 2.2886 3.0487 3.5865 3.8991 5.3444 5.9752 6.2208 6.5166 6.5324 7.7654 8.0461 8.2682 9.4957 11.7686 13.4047 14.3016 15.2699 17.1918 17.5599 18.2732 18.2859 20.4902 20.8006 20.8018 21.1832 21.8892 22.0108 22.7149 23.2285 24.3497 25.0943 25.3943 25.4332 25.5305 29.7868 34.8415 35.4979 39.3893 45.2904 45.2931 46.1470 46.5240 46.9119 52.2271 52.7663 52.7861 53.6208 54.5510 58.0408 58.0418 58.1094 58.6987 58.7168 59.5692 60.4338 62.2865 62.4602 62.4671 62.5508 63.1361 64.7177 65.4367 65.6581 65.8985 65.9100 66.1959 66.6676 72.3050 72.9874 79.7859 87.6849 94.5375 95.0754 96.3862 96.4103 109.0542 112.3104 112.9227 113.1368 159.6442 159.7323 159.7805 160.8917 161.1363 161.3494 162.0267 162.0310 162.8867 168.8945 169.9015 170.1073 171.2963 174.5898 174.6289 176.7729 177.1709 177.1794 179.7244 179.9390 182.7630 184.4764 184.4766 196.8816 198.7736 199.9029 208.5459 208.5527 224.0105 224.3563 226.1113 242.8708 242.8739 248.4189 253.8477 254.1973 270.6181 271.2635 281.5256 329.0285 627.9639 DOWN -38.283922392 -0.158411551 -38.442333943 0.010214939 UHF -0.004101362 -0.0000000 0 1 C H -0.278291 0.278291 1.023504 -0.023504 0 1 C H 0.704855 -0.704855 0.739191 0.260809 0 1 C H 6.2783 0.7217 6.0000 1.0000 -0.2783 0.2783 2.1680 0.8469 0.7712 0.7712 1.3968 0.0758 0.7712 0 1 -38.446435305063 -0.97139 0.41134 -0.56005 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.56005 1.42353 MDCI