Orca 5.0.4 RELEASE 1 19s6p3d2f 5s4p3d2f 0 C 1 12.0107 AuxInfo=1/0/N:1/rA:1nC0/rB:/rC:; Method Hartree-Fock(GTOs) IntName C_sp_orca HFTyp UHF Charge 0 Mult 3 NEL 6 Dim 46 ENuc 0.0000000000 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 2.525e-02 Time for diagonalization 0.001 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 0.002 sec Method Hartree-Fock(GTOs) IntName C_sp_orca HFTyp UHF Charge 0 Mult 3 NEL 6 Dim 80 ENuc 0.0000000000 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 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 4.285e-03 Time for diagonalization 0.001 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 0.002 sec 6 12.0107 AuxInfo=1/0/N:1/rA:1nC0/rB:/rC:; 0 3 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 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0 C 0.000000 2.000000 0 C 0.000000 2.000000 0 C 0.000000 2.000000 -0.0000000 2.0000000 0 C -0.000000 2.000000 -0.0000000 0 C -0.000000 2.000000 0.0000000 2.0000000 0 C 0.000000 2.000000 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 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 -308.7550 -22.5741 -11.9408 -11.9408 0.4765 2.5705 2.6226 2.6226 3.3734 8.2770 8.2770 8.2840 8.2852 8.2852 14.4127 14.4127 15.8606 19.7366 27.7115 27.7115 28.1194 28.1194 28.2898 29.4059 29.4469 29.4469 29.5709 29.5709 29.7774 29.7774 63.5793 63.5793 64.5512 91.8807 91.8807 92.0494 92.0494 92.1153 93.4015 93.4679 93.4679 93.6664 93.6664 93.9949 93.9949 125.8964 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 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 -307.5305 -15.8952 1.0252 1.7132 1.7132 2.8936 3.8478 4.9020 4.9020 8.4876 8.5791 8.5791 8.8767 8.8767 16.5062 17.7040 17.7040 21.3330 29.4059 29.6928 29.6928 29.7555 29.8478 29.8478 30.1279 30.1279 30.6091 30.6091 30.6586 30.6586 65.2438 66.7440 66.7440 93.6574 94.0969 94.0969 94.3822 94.5751 94.5751 95.1600 95.1600 95.4893 95.4893 96.1608 96.1608 127.4418 DOWN 12.0107 AuxInfo=1/0/N:1/rA:1nC0/rB:/rC:; -37.69181115 0.00000000 -37.69181115 -50.44419352 12.75238238 -75.37532787 37.68351673 2.00022011 2.010235 1.0 2.000000 0.010235 -37.691811311 -0.096941387 -37.788752698 0.007909112 UHF -0.002317733 2.010436 1.0 2.000000 0.010436 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 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 -308.7394 -22.5674 -11.9465 -11.9465 0.4650 2.2177 2.2699 2.2699 2.9161 6.4075 6.4170 6.4170 6.4647 6.4647 11.3968 11.3968 12.6438 13.4153 20.5592 20.5924 20.5924 20.6947 20.6947 20.7074 20.7074 20.8679 20.8679 20.9887 20.9887 21.1110 42.5490 42.5490 43.4925 57.0301 57.5948 57.6374 57.6374 57.7662 57.7662 57.9826 57.9826 58.2853 58.2853 59.5614 59.5614 59.8092 59.8092 59.9349 61.6981 61.7537 61.7537 61.9211 61.9211 62.2006 62.2006 157.4154 157.4154 157.5028 161.1292 161.2009 161.2009 161.4162 161.4162 161.7763 161.7763 162.2827 162.2827 172.8989 172.9801 172.9801 173.2330 173.2330 175.7203 175.8134 175.8134 176.0938 176.0938 176.5660 176.5660 556.3274 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 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 -307.5056 -15.8798 0.9799 1.5859 1.5859 2.4615 3.3619 4.3801 4.3801 6.5147 6.5765 6.5765 6.7779 6.7779 13.1883 14.2311 14.2311 14.4749 20.7354 20.7950 20.7950 20.9763 20.9763 21.2900 21.2900 21.8799 22.0992 22.0992 22.8343 22.8343 44.1535 45.6075 45.6075 57.8885 57.9542 57.9542 58.1516 58.1516 58.4834 58.4834 58.8411 58.9555 58.9555 61.3078 61.6935 61.6935 62.4053 62.5555 62.5555 62.9535 62.9535 63.0118 63.0118 63.8013 63.8013 158.0451 159.5089 159.5089 161.7904 161.9076 161.9076 162.2607 162.2607 162.8545 162.8545 163.6974 163.6974 174.0507 174.4823 174.4823 175.8244 175.8244 176.7400 176.9551 176.9551 177.6060 177.6060 178.7242 178.7242 557.1927 DOWN -37.693351536 -0.116481057 -37.809832594 0.008008065 UHF -0.002663352 0.0000000 0 C 0.000000 2.000000 0 C 0.000000 2.000000 aug-cc-pVTZ aug-cc-pVQZ -37.691811311 -37.693351536 3/4 -37.693765777 MDCI MDCI aug-cc-pVTZ aug-cc-pVQZ -0.099259120 -0.119144409 3/4 -0.133300538 -37.827066314589 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 MDCI