Memory set to 13.970 GiB by Python driver. Scratch directory: /tmp/ *** tstart() called on gpu-0-4.local *** at Thu Jan 21 16:42:12 2021 => Loading Basis Set <= Name: 6-31G* Role: ORBITAL Keyword: BASIS atoms 1-2, 7-8 entry C line 111 file /home/yc4445/.conda/envs/envs/share/psi4/basis/6-31gs.gbs atoms 3-6 entry H line 44 file /home/yc4445/.conda/envs/envs/share/psi4/basis/6-31gs.gbs atoms 9-12 entry F line 162 file /home/yc4445/.conda/envs/envs/share/psi4/basis/6-31gs.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 1 Threads, 14305 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -0.665217791166 -3.888689794165 0.000000319144 12.000000000000 C 0.665276747834 -3.921809784165 0.000000382844 12.000000000000 H 1.261879710834 -3.012626566465 0.000001999444 1.007825032230 H 1.216325481234 -4.859326006865 -0.000001191056 1.007825032230 H -1.216353438266 -2.951228771065 0.000001822144 1.007825032230 H -1.261955324566 -4.797784676465 -0.000001316856 1.007825032230 C -0.646815231766 1.238966578935 0.000000805944 12.000000000000 C 0.646742978234 0.950503798935 0.000006085944 12.000000000000 F 1.595064568234 1.876197648935 0.000002595944 18.998403162730 F 1.112221938234 -0.290775631065 0.000003665944 18.998403162730 F -1.112127031766 2.480352158935 -0.000007494056 18.998403162730 F -1.595145581766 0.313307068935 -0.000003634056 18.998403162730 Running in c1 symmetry. Rotational constants: A = 0.09908 B = 0.02602 C = 0.02061 [cm^-1] Rotational constants: A = 2970.49334 B = 780.09939 C = 617.84368 [MHz] Nuclear repulsion = 357.935802624669350 Charge = 0 Multiplicity = 1 Electrons = 64 Nalpha = 32 Nbeta = 32 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-31G* Blend: 6-31G* Number of shells: 56 Number of basis function: 128 Number of Cartesian functions: 128 Spherical Harmonics?: false Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 12 Number of AO shells: 56 Number of primitives: 136 Number of atomic orbitals: 128 Number of basis functions: 128 Integral cutoff 1.00e-12 Number of threads: 1 Performing in-core PK Using 68169792 doubles for integral storage. We computed 704573 shell quartets total. Whereas there are 1274406 unique shell quartets. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 10728 Schwarz Cutoff: 1E-12 OpenMP threads: 1 Minimum eigenvalue in the overlap matrix is 1.8405244682E-03. Reciprocal condition number of the overlap matrix is 2.9246562229E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 128 128 ------------------------- Total 128 128 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -550.02052594421639 -5.50021e+02 0.00000e+00 @RHF iter 1: -551.31574663085428 -1.29522e+00 4.11915e-03 DIIS @RHF iter 2: -551.41600947062523 -1.00263e-01 2.13390e-03 DIIS @RHF iter 3: -551.44216472810172 -2.61553e-02 4.13519e-04 DIIS @RHF iter 4: -551.44365558896402 -1.49086e-03 1.13472e-04 DIIS @RHF iter 5: -551.44381929373958 -1.63705e-04 2.82406e-05 DIIS @RHF iter 6: -551.44383316258291 -1.38688e-05 7.14205e-06 DIIS @RHF iter 7: -551.44383402065250 -8.58070e-07 1.25420e-06 DIIS @RHF iter 8: -551.44383404437917 -2.37267e-08 2.66010e-07 DIIS @RHF iter 9: -551.44383404536586 -9.86688e-10 5.16808e-08 DIIS @RHF iter 10: -551.44383404538826 -2.23963e-11 1.91687e-08 DIIS @RHF iter 11: -551.44383404539110 -2.84217e-12 2.93178e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -26.372887 2A -26.372209 3A -26.371310 4A -26.371134 5A -11.452326 6A -11.450644 7A -11.227382 8A -11.225687 9A -1.721069 10A -1.705512 11A -1.660871 12A -1.650645 13A -1.099899 14A -1.025200 15A -0.909814 16A -0.855041 17A -0.835104 18A -0.796687 19A -0.785150 20A -0.781107 21A -0.755620 22A -0.730306 23A -0.709381 24A -0.703535 25A -0.688859 26A -0.673305 27A -0.668288 28A -0.632706 29A -0.580902 30A -0.498246 31A -0.399060 32A -0.369469 Virtual: 33A 0.182257 34A 0.191087 35A 0.246579 36A 0.273596 37A 0.292860 38A 0.302539 39A 0.331527 40A 0.346607 41A 0.397371 42A 0.494336 43A 0.572089 44A 0.661263 45A 0.669980 46A 0.675041 47A 0.690128 48A 0.715887 49A 0.770137 50A 0.770745 51A 0.776653 52A 0.785815 53A 0.801797 54A 0.831372 55A 0.855231 56A 0.892498 57A 0.957533 58A 1.095034 59A 1.151176 60A 1.161623 61A 1.173291 62A 1.200980 63A 1.303782 64A 1.335477 65A 1.356198 66A 1.401504 67A 1.419262 68A 1.435753 69A 1.473479 70A 1.481937 71A 1.546841 72A 1.574367 73A 1.620382 74A 1.625398 75A 1.627333 76A 1.644901 77A 1.672388 78A 1.715161 79A 1.730689 80A 1.744215 81A 1.769553 82A 1.822774 83A 1.908352 84A 1.989187 85A 2.001645 86A 2.015857 87A 2.080728 88A 2.089528 89A 2.097193 90A 2.098139 91A 2.134631 92A 2.164724 93A 2.192110 94A 2.197820 95A 2.215949 96A 2.222723 97A 2.232219 98A 2.238915 99A 2.247596 100A 2.323925 101A 2.345417 102A 2.406726 103A 2.500355 104A 2.567767 105A 2.569628 106A 2.617979 107A 2.678325 108A 2.685431 109A 2.718297 110A 2.983928 111A 2.984665 112A 3.043795 113A 3.059999 114A 3.073306 115A 3.110442 116A 3.316535 117A 3.348295 118A 3.410905 119A 3.602922 120A 3.652902 121A 4.339611 122A 4.529586 123A 4.632361 124A 4.659393 125A 4.710380 126A 4.989850 127A 5.520389 128A 6.522088 Final Occupation by Irrep: A DOCC [ 32 ] @RHF Final Energy: -551.44383404539110 => Energetics <= Nuclear Repulsion Energy = 357.9358026246693498 One-Electron Energy = -1474.6005667957365404 Two-Electron Energy = 565.2209301256760909 Total Energy = -551.4438340453910996 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: -0.0001 Y: -18.7752 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0040 Y: 18.8174 Z: -0.0000 Dipole Moment: [e a0] X: 0.0039 Y: 0.0422 Z: 0.0000 Total: 0.0424 Dipole Moment: [D] X: 0.0099 Y: 0.1073 Z: 0.0000 Total: 0.1078 *** tstop() called on gpu-0-4.local at Thu Jan 21 16:42:16 2021 Module time: user time = 4.04 seconds = 0.07 minutes system time = 0.13 seconds = 0.00 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 4.04 seconds = 0.07 minutes system time = 0.13 seconds = 0.00 minutes total time = 4 seconds = 0.07 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 1 Number of atoms: 12 Number of AO shells: 56 Number of SO shells: 56 Number of primitives: 136 Number of atomic orbitals: 128 Number of basis functions: 128 Number of irreps: 1 Integral cutoff 1.00e-12 Number of functions per irrep: [ 128 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 14079210 non-zero two-electron integrals. Stored in file 33. --------------------------------------------------------- Configuration Interaction (a 'D E T C I' module) C. David Sherrill, Daniel G. A. Smith, and Matt L. Leininger --------------------------------------------------------- ==> Parameters <== EX LEVEL = 1 H0 BLOCKSIZE = 1000 VAL EX LEVEL = 0 H0 GUESS SIZE = 1000 H0COUPLINGSIZE = 0 H0 COUPLING = NO MAXITER = 24 NUM PRINT = 20 NUM ROOTS = 6 ICORE = 1 PRINT LVL = 1 FCI = NO R CONV = 1.00e-04 MIXED = YES E CONV = 1.00e-08 MIXED4 = YES R4S = NO REPL OTF = NO DIAG METHOD = SEM FOLLOW ROOT = 0 PRECONDITIONER = DAVIDSON UPDATE = DAVIDSON S = 0.0000 Ms0 = YES GUESS VECTOR = H0BLOCK OPENTYPE = NONE COLLAPSE SIZE = 1 HD AVG = EVANGELISTI MAX NUM VECS = 150 REF SYM = AUTO IOPEN = NO EX ALLOW = 1 STATE AVERAGE = 0(1.00) ==> CI Orbital and Space information <== RAS1 LVL = 31 A RAS3 MAX = 1 RAS1 MIN = 63 B RAS3 MAX = 1 A RAS1 LVL = 31 RAS4 LVL = 128 A RAS1 MIN = 31 A RAS4 MAX = 0 A RAS1 MAX = 32 B RAS4 MAX = 0 B RAS1 LVL = 31 RAS4 MAX = 0 B RAS1 MIN = 31 A RAS34 MAX = 1 B RAS1 MAX = 32 B RAS34 MAX = 1 RAS3 LVL = 32 RAS34 MAX = 1 RAS3 MAX = 1 ------------------------------------ Space Total A ------------------------------------ Nso 128 128 Nmo 128 128 Ndocc 32 32 Nsocc 0 0 ------------------------------------ CI Spaces ------------------------------------ Dropped DOCC 0 0 RAS1 32 32 RAS2 0 0 RAS3 96 96 RAS4 0 0 Active (total) 128 128 Dropped UOCC 0 0 ------------------------------------ ==> Setting up CI strings <== There are 3073 alpha and 3073 beta strings The CI space requires 6145 (6.14E+03) determinants and 3 blocks ==> Transforming CI integrals <== Presorting SO-basis two-electron integrals. Sorting File: SO Ints (nn|nn) nbuckets = 1 Constructing frozen core operators Starting first half-transformation. Sorting half-transformed integrals. First half integral transformation complete. Starting second half-transformation. Two-electron integral transformation complete. ==> Starting CI iterations <== H0 Block Eigenvalue = -551.44383404 Simultaneous Expansion Method (Block Davidson Method) Using 6 initial trial vectors (sem_iter): H0block_->H0b_diag[1][1] - H0block_->H0b_diag[2][1] = -0.699171 - 0.699171 = -1.398343 > 1.0E-8 (sem_iter): H0block_->H0b_diag[1][2] - H0block_->H0b_diag[2][2] = 0.000092 - -0.000092 = 0.000184 > 1.0E-8 (sem_iter): H0block_->H0b_diag[3][3] - H0block_->H0b_diag[4][3] = -0.000000 - 0.000000 = -0.000000 > 1.0E-8 (sem_iter): H0block_->H0b_diag[3][6] - H0block_->H0b_diag[4][6] = -0.000000 - 0.000000 = -0.000000 > 1.0E-8 (sem_iter): H0block_->H0b_diag[3][7] - H0block_->H0b_diag[4][7] = 0.000000 - -0.000000 = 0.000000 > 1.0E-8 (sem_iter): H0block_->H0b_diag[1][9] - H0block_->H0b_diag[2][9] = 0.000000 - -0.000000 = 0.000000 > 1.0E-8 (sem_iter): H0block_->H0b_diag[1][10] - H0block_->H0b_diag[2][10] = -0.000000 - 0.000000 = -0.000000 > 1.0E-8 (sem_iter): H0block_->H0b_diag[1][11] - H0block_->H0b_diag[2][11] = -0.000000 - 0.000000 = -0.000000 > 1.0E-8 Iter Root Total Energy Delta E C RMS @CI 0: 0 -551.443834044979 -9.0938E+02 1.0095E-07 @CI 0: 1 -551.152394500482 -9.0909E+02 8.2165E-02 @CI 0: 2 -551.117699786967 -9.0905E+02 1.1958E-01 @CI 0: 3 -551.088605254953 -9.0902E+02 5.3722E-02 @CI 0: 4 -551.069646770747 -9.0901E+02 3.4485E-02 @CI 0: 5 -551.068946272097 -9.0900E+02 1.7279E-01 Warning: Norm of correction (root 0) is < 1.0E-13 @CI 1: 0 -551.443834044979 0.0000E+00 1.1494E-08 c @CI 1: 1 -551.155661958968 -3.2675E-03 7.2632E-03 @CI 1: 2 -551.126610301589 -8.9105E-03 1.5567E-02 @CI 1: 3 -551.090345807520 -1.7406E-03 2.8295E-03 @CI 1: 4 -551.085257506618 -1.5611E-02 2.6689E-02 @CI 1: 5 -551.070266606327 -1.3203E-03 2.8644E-03 @CI 2: 0 -551.443834044979 -2.2737E-13 1.0243E-08 c @CI 2: 1 -551.155712237618 -5.0279E-05 2.6824E-03 @CI 2: 2 -551.126867378041 -2.5708E-04 3.5223E-03 @CI 2: 3 -551.090351146657 -5.3391E-06 6.7711E-04 @CI 2: 4 -551.085765578955 -5.0807E-04 4.5933E-03 @CI 2: 5 -551.070273873406 -7.2671E-06 6.2078E-04 @CI 3: 0 -551.443834044979 5.6843E-13 1.0225E-08 c @CI 3: 1 -551.155718758970 -6.5214E-06 7.3863E-04 @CI 3: 2 -551.126888316165 -2.0938E-05 8.7087E-04 @CI 3: 3 -551.090356005110 -4.8585E-06 1.1684E-03 @CI 3: 4 -551.085779190493 -1.3612E-05 8.9450E-04 @CI 3: 5 -551.070275678211 -1.8048E-06 1.2544E-03 @CI 4: 0 -551.443834044979 -2.2737E-13 1.0212E-08 c @CI 4: 1 -551.155718963655 -2.0468E-07 1.7944E-04 @CI 4: 2 -551.126889351745 -1.0356E-06 2.3762E-04 @CI 4: 3 -551.090357569421 -1.5643E-06 2.8972E-04 @CI 4: 4 -551.085779706979 -5.1649E-07 1.9857E-04 @CI 4: 5 -551.070282123917 -6.4457E-06 1.3145E-03 @CI 5: 0 -551.443834044979 -4.5475E-13 1.0201E-08 c @CI 5: 1 -551.155718971112 -7.4573E-09 4.0116E-05 c @CI 5: 2 -551.126889387352 -3.5607E-08 3.7932E-05 @CI 5: 3 -551.090357621234 -5.1813E-08 7.5648E-05 @CI 5: 4 -551.085779760787 -5.3808E-08 9.8663E-05 @CI 5: 5 -551.070283312013 -1.1881E-06 4.1523E-04 @CI 6: 0 -551.443834044980 -9.0949E-13 1.0168E-08 c @CI 6: 1 -551.155718971117 -5.5707E-12 3.9985E-05 c @CI 6: 2 -551.126889388341 -9.8908E-10 1.1026E-05 c @CI 6: 3 -551.090357626125 -4.8905E-09 4.4044E-05 c @CI 6: 4 -551.085779769436 -8.6492E-09 2.9314E-05 c @CI 6: 5 -551.070283501854 -1.8984E-07 3.7167E-04 @CI 7: 0 -551.443834044979 6.8212E-13 1.0168E-08 c @CI 7: 1 -551.155718971119 -2.0464E-12 4.0010E-05 c @CI 7: 2 -551.126889388339 1.7053E-12 1.1026E-05 c @CI 7: 3 -551.090357627099 -9.7384E-10 1.3642E-05 c @CI 7: 4 -551.085779769437 -6.8212E-13 2.9314E-05 c @CI 7: 5 -551.070283584235 -8.2382E-08 9.7078E-05 @CI 8: 0 -551.443834044979 3.4106E-13 1.0168E-08 c @CI 8: 1 -551.155718971119 4.5475E-13 4.0008E-05 c @CI 8: 2 -551.126889388338 1.1369E-12 1.1026E-05 c @CI 8: 3 -551.090357627124 -2.5466E-11 1.3335E-05 c @CI 8: 4 -551.085779769435 1.7053E-12 2.9314E-05 c @CI 8: 5 -551.070283597024 -1.2789E-08 7.8163E-05 @CI 9: 0 -551.443834044979 3.4106E-13 1.0168E-08 c @CI 9: 1 -551.155718971119 -4.5475E-13 4.0030E-05 c @CI 9: 2 -551.126889388340 -1.8190E-12 1.1026E-05 c @CI 9: 3 -551.090357627138 -1.3415E-11 1.4705E-05 c @CI 9: 4 -551.085779769436 -9.0949E-13 2.9315E-05 c @CI 9: 5 -551.070283601075 -4.0512E-09 4.5761E-05 c ==> Energetics <== SCF energy = -551.443834045391100 Total CI energy = -551.443834044978757 ==> DETCI root 0 information <== DETCI Root 0 energy = -551.443834044978757 The 20 most important determinants: * 1 -1.000000 ( 0, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AX * 2 -0.000000 ( 0, 1) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AA 33AB * 3 -0.000000 ( 1, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AB 33AA * 4 0.000000 ( 203, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AB 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AX 39AA * 5 0.000000 ( 0, 203) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AA 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AX 39AB * 6 0.000000 ( 230, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AB 28AX 29AX 30AX 31AX 32AX 40AA * 7 0.000000 ( 0, 230) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AA 28AX 29AX 30AX 31AX 32AX 40AB * 8 0.000000 ( 259, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AB 31AX 32AX 41AA * 9 0.000000 ( 0, 259) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AA 31AX 32AX 41AB * 10 0.000000 ( 34, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AB 32AX 34AA * 11 0.000000 ( 0, 34) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AA 32AX 34AB * 12 0.000000 ( 0, 100) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AA 30AX 31AX 32AX 36AB * 13 0.000000 ( 100, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AB 30AX 31AX 32AX 36AA * 14 -0.000000 ( 0, 171) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AA 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AX 38AB * 15 -0.000000 ( 171, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AB 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AX 38AA * 16 0.000000 ( 0, 68) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AA 30AX 31AX 32AX 35AB * 17 0.000000 ( 68, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AB 30AX 31AX 32AX 35AA * 18 -0.000000 ( 0, 292) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AA 30AX 31AX 32AX 42AB * 19 -0.000000 ( 292, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AB 30AX 31AX 32AX 42AA * 20 0.000000 ( 198, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AB 28AX 29AX 30AX 31AX 32AX 39AA ==> DETCI root 1 information <== DETCI Root 1 energy = -551.155718971119427 The 20 most important determinants: * 1 -0.560888 ( 66, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AB 32AX 35AA * 2 -0.560888 ( 0, 66) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AA 32AX 35AB * 3 0.365941 ( 98, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AB 32AX 36AA * 4 0.365941 ( 0, 98) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AA 32AX 36AB * 5 -0.190742 ( 130, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AB 32AX 37AA * 6 -0.190742 ( 0, 130) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AA 32AX 37AB * 7 -0.072803 ( 482, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AB 32AX 48AA * 8 -0.072803 ( 0, 482) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AA 32AX 48AB * 9 0.046176 ( 226, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AB 32AX 40AA * 10 0.046176 ( 0, 226) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AA 32AX 40AB * 11 0.035584 ( 201, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AB 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AX 39AA * 12 0.035584 ( 0, 201) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AA 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AX 39AB * 13 -0.031951 ( 79, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AB 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AX 35AA * 14 -0.031951 ( 0, 79) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AA 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AX 35AB * 15 -0.031326 ( 234, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AB 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AX 40AA * 16 -0.031326 ( 0, 234) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AA 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AX 40AB * 17 0.022873 ( 111, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AB 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AX 36AA * 18 0.022873 ( 0, 111) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AA 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AX 36AB * 19 -0.019810 ( 169, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AB 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AX 38AA * 20 -0.019810 ( 0, 169) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AA 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AX 38AB ==> DETCI root 2 information <== DETCI Root 2 energy = -551.126889388340146 The 20 most important determinants: * 1 0.683541 ( 1, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AB 33AA * 2 0.683541 ( 0, 1) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AA 33AB * 3 0.080666 ( 0, 292) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AA 30AX 31AX 32AX 42AB * 4 0.080666 ( 292, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AB 30AX 31AX 32AX 42AA * 5 -0.063580 ( 0, 34) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AA 32AX 34AB * 6 -0.063580 ( 34, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AB 32AX 34AA * 7 0.061251 ( 0, 261) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AA 29AX 30AX 31AX 32AX 41AB * 8 0.061251 ( 261, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AB 29AX 30AX 31AX 32AX 41AA * 9 0.057512 ( 0, 772) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AA 30AX 31AX 32AX 57AB * 10 0.057512 ( 772, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AB 30AX 31AX 32AX 57AA * 11 -0.056090 ( 0, 515) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AA 31AX 32AX 49AB * 12 -0.056090 ( 515, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AB 31AX 32AX 49AA * 13 0.048825 ( 0, 110) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AA 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AX 36AB * 14 0.048825 ( 110, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AB 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AX 36AA * 15 0.037339 ( 0, 78) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AA 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AX 35AB * 16 0.037339 ( 78, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AB 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AX 35AA * 17 -0.027766 ( 0, 179) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AA 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AX 38AB * 18 -0.027766 ( 179, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AB 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AX 38AA * 19 -0.027756 ( 0, 996) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AA 30AX 31AX 32AX 64AB * 20 -0.027756 ( 996, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AB 30AX 31AX 32AX 64AA ==> DETCI root 3 information <== DETCI Root 3 energy = -551.090357627137564 The 20 most important determinants: * 1 0.663215 ( 3, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AB 31AX 32AX 33AA * 2 0.663215 ( 0, 3) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AA 31AX 32AX 33AB * 3 -0.207320 ( 0, 129) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AA 37AB * 4 -0.207320 ( 129, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AB 37AA * 5 -0.076195 ( 0, 97) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AA 36AB * 6 -0.076195 ( 97, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AB 36AA * 7 0.059891 ( 739, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AB 31AX 32AX 56AA * 8 0.059891 ( 0, 739) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AA 31AX 32AX 56AB * 9 0.051107 ( 0, 225) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AA 40AB * 10 0.051107 ( 225, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AB 40AA * 11 0.049494 ( 0, 65) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AA 35AB * 12 0.049494 ( 65, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AB 35AA * 13 0.024797 ( 0, 801) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AA 58AB * 14 0.024797 ( 801, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AB 58AA * 15 0.023832 ( 581, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AB 29AX 30AX 31AX 32AX 51AA * 16 0.023832 ( 0, 581) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AA 29AX 30AX 31AX 32AX 51AB * 17 0.021320 ( 0, 1509) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AA 29AX 30AX 31AX 32AX 80AB * 18 0.021320 ( 1509, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AB 29AX 30AX 31AX 32AX 80AA * 19 0.020262 ( 0, 161) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AA 38AB * 20 0.020262 ( 161, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AB 38AA ==> DETCI root 4 information <== DETCI Root 4 energy = -551.085779769436158 The 20 most important determinants: * 1 0.687854 ( 34, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AB 32AX 34AA * 2 0.687854 ( 0, 34) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AA 32AX 34AB * 3 0.062509 ( 1, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AB 33AA * 4 0.062509 ( 0, 1) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AA 33AB * 5 -0.047199 ( 614, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AB 28AX 29AX 30AX 31AX 32AX 52AA * 6 -0.047199 ( 0, 614) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AA 28AX 29AX 30AX 31AX 32AX 52AB * 7 0.042470 ( 0, 71) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AA 27AX 28AX 29AX 30AX 31AX 32AX 35AB * 8 0.042470 ( 71, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AB 27AX 28AX 29AX 30AX 31AX 32AX 35AA * 9 -0.042336 ( 625, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AB 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AX 52AA * 10 -0.042336 ( 0, 625) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AA 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AX 52AB * 11 0.040106 ( 0, 326) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AA 28AX 29AX 30AX 31AX 32AX 43AB * 12 0.040106 ( 326, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AB 28AX 29AX 30AX 31AX 32AX 43AA * 13 0.038674 ( 0, 198) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AA 28AX 29AX 30AX 31AX 32AX 39AB * 14 0.038674 ( 198, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AB 28AX 29AX 30AX 31AX 32AX 39AA * 15 -0.028210 ( 0, 884) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AA 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AX 60AB * 16 -0.028210 ( 884, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AB 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AX 60AA * 17 0.027680 ( 0, 340) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AA 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AX 43AB * 18 0.027680 ( 340, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AB 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AX 43AA * 19 -0.027061 ( 0, 628) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AA 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AX 52AB * 20 -0.027061 ( 628, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AB 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AX 52AA ==> DETCI root 5 information <== DETCI Root 5 energy = -551.070283601075062 The 20 most important determinants: * 1 0.548567 ( 97, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AB 36AA * 2 0.548567 ( 0, 97) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AA 36AB * 3 0.341691 ( 65, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AB 35AA * 4 0.341691 ( 0, 65) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AA 35AB * 5 0.252890 ( 129, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AB 37AA * 6 0.252890 ( 0, 129) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AA 37AB * 7 0.113958 ( 3, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AB 31AX 32AX 33AA * 8 0.113958 ( 0, 3) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AA 31AX 32AX 33AB * 9 0.041937 ( 897, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AB 61AA * 10 0.041937 ( 0, 897) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AA 61AB * 11 0.033655 ( 0, 225) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AA 40AB * 12 0.033655 ( 225, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AB 40AA * 13 0.028894 ( 0, 14) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AA 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AX 33AB * 14 0.028894 ( 14, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AB 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AX 33AA * 15 -0.023144 ( 801, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AB 58AA * 16 -0.023144 ( 0, 801) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AA 58AB * 17 -0.015281 ( 0, 705) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AA 55AB * 18 -0.015281 ( 705, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AB 55AA * 19 0.013298 ( 929, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AB 62AA * 20 0.013298 ( 0, 929) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AA 62AB "A good bug is a dead bug" - Starship Troopers "I didn't write FORTRAN. That's the problem." - Edward Valeev Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the DETCI density matrix Nuclear Dipole Moment: [e a0] X: -0.0001 Y: -18.7752 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0040 Y: 18.8174 Z: -0.0000 Dipole Moment: [e a0] X: 0.0039 Y: 0.0422 Z: 0.0000 Total: 0.0424 Dipole Moment: [D] X: 0.0099 Y: 0.1073 Z: 0.0000 Total: 0.1078 *** tstart() called on gpu-0-4.local *** at Thu Jan 21 16:43:34 2021 => Loading Basis Set <= Name: 6-31G* Role: ORBITAL Keyword: BASIS atoms 1-2, 7-8 entry C line 111 file /home/yc4445/.conda/envs/envs/share/psi4/basis/6-31gs.gbs atoms 3-6 entry H line 44 file /home/yc4445/.conda/envs/envs/share/psi4/basis/6-31gs.gbs atoms 9-12 entry F line 162 file /home/yc4445/.conda/envs/envs/share/psi4/basis/6-31gs.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 1 Threads, 14305 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -0.665217791166 -3.888689794165 0.000000319144 12.000000000000 C 0.665276747834 -3.921809784165 0.000000382844 12.000000000000 H 1.261879710834 -3.012626566465 0.000001999444 1.007825032230 H 1.216325481234 -4.859326006865 -0.000001191056 1.007825032230 H -1.216353438266 -2.951228771065 0.000001822144 1.007825032230 H -1.261955324566 -4.797784676465 -0.000001316856 1.007825032230 C -0.646815231766 1.238966578935 0.000000805944 12.000000000000 C 0.646742978234 0.950503798935 0.000006085944 12.000000000000 F 1.595064568234 1.876197648935 0.000002595944 18.998403162730 F 1.112221938234 -0.290775631065 0.000003665944 18.998403162730 F -1.112127031766 2.480352158935 -0.000007494056 18.998403162730 F -1.595145581766 0.313307068935 -0.000003634056 18.998403162730 Running in c1 symmetry. Rotational constants: A = 0.09908 B = 0.02602 C = 0.02061 [cm^-1] Rotational constants: A = 2970.49334 B = 780.09939 C = 617.84368 [MHz] Nuclear repulsion = 357.935802624669350 Charge = 0 Multiplicity = 1 Electrons = 64 Nalpha = 32 Nbeta = 32 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-31G* Blend: 6-31G* Number of shells: 56 Number of basis function: 128 Number of Cartesian functions: 128 Spherical Harmonics?: false Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 12 Number of AO shells: 56 Number of primitives: 136 Number of atomic orbitals: 128 Number of basis functions: 128 Integral cutoff 1.00e-12 Number of threads: 1 Performing in-core PK Using 68169792 doubles for integral storage. We computed 704573 shell quartets total. Whereas there are 1274406 unique shell quartets. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 10728 Schwarz Cutoff: 1E-12 OpenMP threads: 1 Minimum eigenvalue in the overlap matrix is 1.8405244682E-03. Reciprocal condition number of the overlap matrix is 2.9246562229E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 128 128 ------------------------- Total 128 128 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -550.02052594421684 -5.50021e+02 0.00000e+00 @RHF iter 1: -551.31574663085610 -1.29522e+00 4.11915e-03 DIIS @RHF iter 2: -551.41600947062761 -1.00263e-01 2.13390e-03 DIIS @RHF iter 3: -551.44216472810319 -2.61553e-02 4.13519e-04 DIIS @RHF iter 4: -551.44365558896493 -1.49086e-03 1.13472e-04 DIIS @RHF iter 5: -551.44381929374083 -1.63705e-04 2.82406e-05 DIIS @RHF iter 6: -551.44383316258484 -1.38688e-05 7.14205e-06 DIIS @RHF iter 7: -551.44383402065375 -8.58069e-07 1.25420e-06 DIIS @RHF iter 8: -551.44383404438042 -2.37267e-08 2.66010e-07 DIIS @RHF iter 9: -551.44383404536711 -9.86688e-10 5.16808e-08 DIIS @RHF iter 10: -551.44383404538962 -2.25100e-11 1.91687e-08 DIIS @RHF iter 11: -551.44383404539224 -2.61480e-12 2.93178e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -26.372887 2A -26.372209 3A -26.371310 4A -26.371134 5A -11.452326 6A -11.450644 7A -11.227382 8A -11.225687 9A -1.721069 10A -1.705512 11A -1.660871 12A -1.650645 13A -1.099899 14A -1.025200 15A -0.909814 16A -0.855041 17A -0.835104 18A -0.796687 19A -0.785150 20A -0.781107 21A -0.755620 22A -0.730306 23A -0.709381 24A -0.703535 25A -0.688859 26A -0.673305 27A -0.668288 28A -0.632706 29A -0.580902 30A -0.498246 31A -0.399060 32A -0.369469 Virtual: 33A 0.182257 34A 0.191087 35A 0.246579 36A 0.273596 37A 0.292860 38A 0.302539 39A 0.331527 40A 0.346607 41A 0.397371 42A 0.494336 43A 0.572089 44A 0.661263 45A 0.669980 46A 0.675041 47A 0.690128 48A 0.715887 49A 0.770137 50A 0.770745 51A 0.776653 52A 0.785815 53A 0.801797 54A 0.831372 55A 0.855231 56A 0.892498 57A 0.957533 58A 1.095034 59A 1.151176 60A 1.161623 61A 1.173291 62A 1.200980 63A 1.303782 64A 1.335477 65A 1.356198 66A 1.401504 67A 1.419262 68A 1.435753 69A 1.473479 70A 1.481937 71A 1.546841 72A 1.574367 73A 1.620382 74A 1.625398 75A 1.627333 76A 1.644901 77A 1.672388 78A 1.715161 79A 1.730689 80A 1.744215 81A 1.769553 82A 1.822774 83A 1.908352 84A 1.989187 85A 2.001645 86A 2.015857 87A 2.080728 88A 2.089528 89A 2.097193 90A 2.098139 91A 2.134631 92A 2.164724 93A 2.192110 94A 2.197820 95A 2.215949 96A 2.222723 97A 2.232219 98A 2.238915 99A 2.247596 100A 2.323925 101A 2.345417 102A 2.406726 103A 2.500355 104A 2.567767 105A 2.569628 106A 2.617979 107A 2.678325 108A 2.685431 109A 2.718297 110A 2.983928 111A 2.984665 112A 3.043795 113A 3.059999 114A 3.073306 115A 3.110442 116A 3.316535 117A 3.348295 118A 3.410905 119A 3.602922 120A 3.652902 121A 4.339611 122A 4.529586 123A 4.632361 124A 4.659393 125A 4.710380 126A 4.989850 127A 5.520389 128A 6.522088 Final Occupation by Irrep: A DOCC [ 32 ] @RHF Final Energy: -551.44383404539224 => Energetics <= Nuclear Repulsion Energy = 357.9358026246693498 One-Electron Energy = -1474.6005667957397236 Two-Electron Energy = 565.2209301256781373 Total Energy = -551.4438340453922365 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: -0.0001 Y: -18.7752 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0040 Y: 18.8174 Z: -0.0000 Dipole Moment: [e a0] X: 0.0039 Y: 0.0422 Z: 0.0000 Total: 0.0424 Dipole Moment: [D] X: 0.0099 Y: 0.1073 Z: 0.0000 Total: 0.1078 *** tstop() called on gpu-0-4.local at Thu Jan 21 16:43:38 2021 Module time: user time = 3.96 seconds = 0.07 minutes system time = 0.12 seconds = 0.00 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 80.62 seconds = 1.34 minutes system time = 5.29 seconds = 0.09 minutes total time = 86 seconds = 1.43 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 1 Number of atoms: 12 Number of AO shells: 56 Number of SO shells: 56 Number of primitives: 136 Number of atomic orbitals: 128 Number of basis functions: 128 Number of irreps: 1 Integral cutoff 1.00e-12 Number of functions per irrep: [ 128 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 14079210 non-zero two-electron integrals. Stored in file 33. --------------------------------------------------------- Configuration Interaction (a 'D E T C I' module) C. David Sherrill, Daniel G. A. Smith, and Matt L. Leininger --------------------------------------------------------- ==> Parameters <== EX LEVEL = 1 H0 BLOCKSIZE = 1000 VAL EX LEVEL = 0 H0 GUESS SIZE = 1000 H0COUPLINGSIZE = 0 H0 COUPLING = NO MAXITER = 24 NUM PRINT = 20 NUM ROOTS = 6 ICORE = 1 PRINT LVL = 1 FCI = NO R CONV = 1.00e-04 MIXED = YES E CONV = 1.00e-08 MIXED4 = YES R4S = NO REPL OTF = NO DIAG METHOD = SEM FOLLOW ROOT = 0 PRECONDITIONER = DAVIDSON UPDATE = DAVIDSON S = 0.0000 Ms0 = YES GUESS VECTOR = H0BLOCK OPENTYPE = NONE COLLAPSE SIZE = 1 HD AVG = EVANGELISTI MAX NUM VECS = 150 REF SYM = AUTO IOPEN = NO EX ALLOW = 1 STATE AVERAGE = 0(1.00) ==> CI Orbital and Space information <== RAS1 LVL = 31 A RAS3 MAX = 1 RAS1 MIN = 63 B RAS3 MAX = 1 A RAS1 LVL = 31 RAS4 LVL = 128 A RAS1 MIN = 31 A RAS4 MAX = 0 A RAS1 MAX = 32 B RAS4 MAX = 0 B RAS1 LVL = 31 RAS4 MAX = 0 B RAS1 MIN = 31 A RAS34 MAX = 1 B RAS1 MAX = 32 B RAS34 MAX = 1 RAS3 LVL = 32 RAS34 MAX = 1 RAS3 MAX = 1 ------------------------------------ Space Total A ------------------------------------ Nso 128 128 Nmo 128 128 Ndocc 32 32 Nsocc 0 0 ------------------------------------ CI Spaces ------------------------------------ Dropped DOCC 0 0 RAS1 32 32 RAS2 0 0 RAS3 96 96 RAS4 0 0 Active (total) 128 128 Dropped UOCC 0 0 ------------------------------------ ==> Setting up CI strings <== There are 3073 alpha and 3073 beta strings The CI space requires 6145 (6.14E+03) determinants and 3 blocks ==> Transforming CI integrals <== Presorting SO-basis two-electron integrals. Sorting File: SO Ints (nn|nn) nbuckets = 1 Constructing frozen core operators Starting first half-transformation. Sorting half-transformed integrals. First half integral transformation complete. Starting second half-transformation. Two-electron integral transformation complete. ==> Starting CI iterations <== H0 Block Eigenvalue = -551.44383404 Simultaneous Expansion Method (Block Davidson Method) Using 6 initial trial vectors (sem_iter): H0block_->H0b_diag[1][1] - H0block_->H0b_diag[2][1] = -0.699171 - 0.699171 = -1.398343 > 1.0E-8 (sem_iter): H0block_->H0b_diag[1][2] - H0block_->H0b_diag[2][2] = -0.000092 - 0.000092 = -0.000184 > 1.0E-8 (sem_iter): H0block_->H0b_diag[3][3] - H0block_->H0b_diag[4][3] = 0.000000 - -0.000000 = 0.000000 > 1.0E-8 (sem_iter): H0block_->H0b_diag[3][6] - H0block_->H0b_diag[4][6] = 0.000000 - -0.000000 = 0.000000 > 1.0E-8 (sem_iter): H0block_->H0b_diag[3][7] - H0block_->H0b_diag[4][7] = 0.000000 - -0.000000 = 0.000000 > 1.0E-8 (sem_iter): H0block_->H0b_diag[1][9] - H0block_->H0b_diag[2][9] = 0.000000 - -0.000000 = 0.000000 > 1.0E-8 (sem_iter): H0block_->H0b_diag[1][10] - H0block_->H0b_diag[2][10] = 0.000000 - -0.000000 = 0.000000 > 1.0E-8 (sem_iter): H0block_->H0b_diag[1][11] - H0block_->H0b_diag[2][11] = 0.000000 - -0.000000 = 0.000000 > 1.0E-8 Iter Root Total Energy Delta E C RMS @CI 0: 0 -551.443834044974 -9.0938E+02 1.0096E-07 @CI 0: 1 -551.152394489703 -9.0909E+02 8.2165E-02 @CI 0: 2 -551.117699786864 -9.0905E+02 1.1958E-01 @CI 0: 3 -551.088605253884 -9.0902E+02 5.3722E-02 @CI 0: 4 -551.069646767721 -9.0901E+02 3.4485E-02 @CI 0: 5 -551.068946270394 -9.0900E+02 1.7279E-01 Warning: Norm of correction (root 0) is < 1.0E-13 @CI 1: 0 -551.443834044973 3.4106E-13 1.1493E-08 c @CI 1: 1 -551.155661948194 -3.2675E-03 7.2632E-03 @CI 1: 2 -551.126610301277 -8.9105E-03 1.5567E-02 @CI 1: 3 -551.090345806918 -1.7406E-03 2.8295E-03 @CI 1: 4 -551.085257505326 -1.5611E-02 2.6689E-02 @CI 1: 5 -551.070266602835 -1.3203E-03 2.8644E-03 @CI 2: 0 -551.443834044973 0.0000E+00 1.0241E-08 c @CI 2: 1 -551.155712226841 -5.0279E-05 2.6824E-03 @CI 2: 2 -551.126867377968 -2.5708E-04 3.5223E-03 @CI 2: 3 -551.090351146060 -5.3391E-06 6.7708E-04 @CI 2: 4 -551.085765577246 -5.0807E-04 4.5933E-03 @CI 2: 5 -551.070273869915 -7.2671E-06 6.2079E-04 @CI 3: 0 -551.443834044973 3.4106E-13 1.0224E-08 c @CI 3: 1 -551.155718748192 -6.5214E-06 7.3863E-04 @CI 3: 2 -551.126888316104 -2.0938E-05 8.7087E-04 @CI 3: 3 -551.090356004531 -4.8585E-06 1.1684E-03 @CI 3: 4 -551.085779188786 -1.3612E-05 8.9451E-04 @CI 3: 5 -551.070275674724 -1.8048E-06 1.2544E-03 @CI 4: 0 -551.443834044974 -7.9581E-13 1.0211E-08 c @CI 4: 1 -551.155718952877 -2.0468E-07 1.7944E-04 @CI 4: 2 -551.126889351684 -1.0356E-06 2.3762E-04 @CI 4: 3 -551.090357568844 -1.5643E-06 2.8972E-04 @CI 4: 4 -551.085779705273 -5.1649E-07 1.9857E-04 @CI 4: 5 -551.070282120469 -6.4457E-06 1.3146E-03 @CI 5: 0 -551.443834044972 1.4779E-12 1.0199E-08 c @CI 5: 1 -551.155718960335 -7.4580E-09 4.0116E-05 c @CI 5: 2 -551.126889387293 -3.5609E-08 3.7935E-05 @CI 5: 3 -551.090357620657 -5.1813E-08 7.5651E-05 @CI 5: 4 -551.085779759080 -5.3807E-08 9.8662E-05 @CI 5: 5 -551.070283308577 -1.1881E-06 4.1524E-04 @CI 6: 0 -551.443834044974 -1.4779E-12 1.0166E-08 c @CI 6: 1 -551.155718960341 -5.4570E-12 3.9985E-05 c @CI 6: 2 -551.126889388281 -9.8794E-10 1.1027E-05 c @CI 6: 3 -551.090357625547 -4.8904E-09 4.4046E-05 c @CI 6: 4 -551.085779767729 -8.6493E-09 2.9313E-05 c @CI 6: 5 -551.070283498419 -1.8984E-07 3.7167E-04 @CI 7: 0 -551.443834044973 6.8212E-13 1.0166E-08 c @CI 7: 1 -551.155718960342 -1.7053E-12 4.0010E-05 c @CI 7: 2 -551.126889388279 1.3642E-12 1.1027E-05 c @CI 7: 3 -551.090357626521 -9.7339E-10 1.3645E-05 c @CI 7: 4 -551.085779767730 -9.0949E-13 2.9313E-05 c @CI 7: 5 -551.070283580800 -8.2380E-08 9.7080E-05 @CI 8: 0 -551.443834044974 -5.6843E-13 1.0166E-08 c @CI 8: 1 -551.155718960343 -2.2737E-13 4.0008E-05 c @CI 8: 2 -551.126889388280 -1.1369E-12 1.1027E-05 c @CI 8: 3 -551.090357626547 -2.6489E-11 1.3338E-05 c @CI 8: 4 -551.085779767731 -1.0232E-12 2.9313E-05 c @CI 8: 5 -551.070283593588 -1.2789E-08 7.8165E-05 @CI 9: 0 -551.443834044974 -2.2737E-13 1.0166E-08 c @CI 9: 1 -551.155718960343 -2.2737E-13 4.0031E-05 c @CI 9: 2 -551.126889388280 1.1369E-13 1.1027E-05 c @CI 9: 3 -551.090357626560 -1.2733E-11 1.4708E-05 c @CI 9: 4 -551.085779767730 1.0232E-12 2.9313E-05 c @CI 9: 5 -551.070283597639 -4.0511E-09 4.5766E-05 c ==> Energetics <== SCF energy = -551.443834045392236 Total CI energy = -551.443834044973755 ==> DETCI root 0 information <== DETCI Root 0 energy = -551.443834044973755 The 20 most important determinants: * 1 -1.000000 ( 0, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AX * 2 -0.000000 ( 1, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AB 33AA * 3 -0.000000 ( 0, 1) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AA 33AB * 4 0.000000 ( 203, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AB 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AX 39AA * 5 0.000000 ( 0, 203) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AA 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AX 39AB * 6 0.000000 ( 230, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AB 28AX 29AX 30AX 31AX 32AX 40AA * 7 0.000000 ( 0, 230) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AA 28AX 29AX 30AX 31AX 32AX 40AB * 8 0.000000 ( 259, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AB 31AX 32AX 41AA * 9 0.000000 ( 0, 259) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AA 31AX 32AX 41AB * 10 0.000000 ( 0, 34) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AA 32AX 34AB * 11 0.000000 ( 34, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AB 32AX 34AA * 12 0.000000 ( 0, 100) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AA 30AX 31AX 32AX 36AB * 13 0.000000 ( 100, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AB 30AX 31AX 32AX 36AA * 14 -0.000000 ( 171, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AB 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AX 38AA * 15 -0.000000 ( 0, 171) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AA 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AX 38AB * 16 0.000000 ( 0, 68) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AA 30AX 31AX 32AX 35AB * 17 0.000000 ( 68, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AB 30AX 31AX 32AX 35AA * 18 -0.000000 ( 0, 292) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AA 30AX 31AX 32AX 42AB * 19 -0.000000 ( 292, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AB 30AX 31AX 32AX 42AA * 20 0.000000 ( 0, 198) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AA 28AX 29AX 30AX 31AX 32AX 39AB ==> DETCI root 1 information <== DETCI Root 1 energy = -551.155718960342824 The 20 most important determinants: * 1 -0.560888 ( 0, 66) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AA 32AX 35AB * 2 -0.560888 ( 66, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AB 32AX 35AA * 3 0.365941 ( 0, 98) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AA 32AX 36AB * 4 0.365941 ( 98, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AB 32AX 36AA * 5 -0.190742 ( 0, 130) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AA 32AX 37AB * 6 -0.190742 ( 130, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AB 32AX 37AA * 7 -0.072803 ( 0, 482) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AA 32AX 48AB * 8 -0.072803 ( 482, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AB 32AX 48AA * 9 0.046176 ( 226, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AB 32AX 40AA * 10 0.046176 ( 0, 226) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AA 32AX 40AB * 11 0.035584 ( 201, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AB 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AX 39AA * 12 0.035584 ( 0, 201) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AA 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AX 39AB * 13 -0.031951 ( 0, 79) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AA 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AX 35AB * 14 -0.031951 ( 79, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AB 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AX 35AA * 15 -0.031326 ( 0, 234) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AA 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AX 40AB * 16 -0.031326 ( 234, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AB 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AX 40AA * 17 0.022873 ( 0, 111) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AA 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AX 36AB * 18 0.022873 ( 111, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AB 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AX 36AA * 19 -0.019810 ( 0, 169) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AA 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AX 38AB * 20 -0.019810 ( 169, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AB 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AX 38AA ==> DETCI root 2 information <== DETCI Root 2 energy = -551.126889388280347 The 20 most important determinants: * 1 -0.683541 ( 1, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AB 33AA * 2 -0.683541 ( 0, 1) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AA 33AB * 3 -0.080666 ( 0, 292) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AA 30AX 31AX 32AX 42AB * 4 -0.080666 ( 292, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AB 30AX 31AX 32AX 42AA * 5 0.063580 ( 0, 34) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AA 32AX 34AB * 6 0.063580 ( 34, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AB 32AX 34AA * 7 -0.061251 ( 261, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AB 29AX 30AX 31AX 32AX 41AA * 8 -0.061251 ( 0, 261) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AA 29AX 30AX 31AX 32AX 41AB * 9 -0.057512 ( 0, 772) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AA 30AX 31AX 32AX 57AB * 10 -0.057512 ( 772, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AB 30AX 31AX 32AX 57AA * 11 0.056090 ( 515, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AB 31AX 32AX 49AA * 12 0.056090 ( 0, 515) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AA 31AX 32AX 49AB * 13 -0.048825 ( 110, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AB 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AX 36AA * 14 -0.048825 ( 0, 110) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AA 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AX 36AB * 15 -0.037339 ( 78, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AB 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AX 35AA * 16 -0.037339 ( 0, 78) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AA 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AX 35AB * 17 0.027766 ( 0, 179) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AA 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AX 38AB * 18 0.027766 ( 179, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AB 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AX 38AA * 19 0.027756 ( 0, 996) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AA 30AX 31AX 32AX 64AB * 20 0.027756 ( 996, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AB 30AX 31AX 32AX 64AA ==> DETCI root 3 information <== DETCI Root 3 energy = -551.090357626560035 The 20 most important determinants: * 1 -0.663215 ( 3, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AB 31AX 32AX 33AA * 2 -0.663215 ( 0, 3) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AA 31AX 32AX 33AB * 3 0.207320 ( 0, 129) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AA 37AB * 4 0.207320 ( 129, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AB 37AA * 5 0.076194 ( 0, 97) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AA 36AB * 6 0.076194 ( 97, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AB 36AA * 7 -0.059891 ( 739, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AB 31AX 32AX 56AA * 8 -0.059891 ( 0, 739) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AA 31AX 32AX 56AB * 9 -0.051107 ( 0, 225) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AA 40AB * 10 -0.051107 ( 225, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AB 40AA * 11 -0.049494 ( 65, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AB 35AA * 12 -0.049494 ( 0, 65) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AA 35AB * 13 -0.024797 ( 0, 801) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AA 58AB * 14 -0.024797 ( 801, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AB 58AA * 15 -0.023832 ( 581, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AB 29AX 30AX 31AX 32AX 51AA * 16 -0.023832 ( 0, 581) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AA 29AX 30AX 31AX 32AX 51AB * 17 -0.021320 ( 0, 1509) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AA 29AX 30AX 31AX 32AX 80AB * 18 -0.021320 ( 1509, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AB 29AX 30AX 31AX 32AX 80AA * 19 -0.020262 ( 161, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AB 38AA * 20 -0.020262 ( 0, 161) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AA 38AB ==> DETCI root 4 information <== DETCI Root 4 energy = -551.085779767730173 The 20 most important determinants: * 1 0.687854 ( 0, 34) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AA 32AX 34AB * 2 0.687854 ( 34, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AB 32AX 34AA * 3 0.062509 ( 0, 1) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AA 33AB * 4 0.062509 ( 1, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AB 33AA * 5 -0.047199 ( 614, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AB 28AX 29AX 30AX 31AX 32AX 52AA * 6 -0.047199 ( 0, 614) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AA 28AX 29AX 30AX 31AX 32AX 52AB * 7 0.042470 ( 0, 71) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AA 27AX 28AX 29AX 30AX 31AX 32AX 35AB * 8 0.042470 ( 71, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AB 27AX 28AX 29AX 30AX 31AX 32AX 35AA * 9 -0.042336 ( 0, 625) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AA 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AX 52AB * 10 -0.042336 ( 625, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AB 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AX 52AA * 11 0.040106 ( 326, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AB 28AX 29AX 30AX 31AX 32AX 43AA * 12 0.040106 ( 0, 326) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AA 28AX 29AX 30AX 31AX 32AX 43AB * 13 0.038674 ( 0, 198) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AA 28AX 29AX 30AX 31AX 32AX 39AB * 14 0.038674 ( 198, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AB 28AX 29AX 30AX 31AX 32AX 39AA * 15 -0.028210 ( 0, 884) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AA 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AX 60AB * 16 -0.028210 ( 884, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AB 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AX 60AA * 17 0.027680 ( 340, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AB 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AX 43AA * 18 0.027680 ( 0, 340) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AA 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AX 43AB * 19 -0.027061 ( 0, 628) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AA 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AX 52AB * 20 -0.027061 ( 628, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AB 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AX 52AA ==> DETCI root 5 information <== DETCI Root 5 energy = -551.070283597639445 The 20 most important determinants: * 1 -0.548567 ( 97, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AB 36AA * 2 -0.548567 ( 0, 97) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AA 36AB * 3 -0.341691 ( 65, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AB 35AA * 4 -0.341691 ( 0, 65) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AA 35AB * 5 -0.252890 ( 0, 129) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AA 37AB * 6 -0.252890 ( 129, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AB 37AA * 7 -0.113957 ( 3, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AB 31AX 32AX 33AA * 8 -0.113957 ( 0, 3) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AA 31AX 32AX 33AB * 9 -0.041937 ( 897, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AB 61AA * 10 -0.041937 ( 0, 897) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AA 61AB * 11 -0.033655 ( 225, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AB 40AA * 12 -0.033655 ( 0, 225) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AA 40AB * 13 -0.028894 ( 0, 14) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AA 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AX 33AB * 14 -0.028894 ( 14, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AB 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AX 33AA * 15 0.023144 ( 0, 801) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AA 58AB * 16 0.023144 ( 801, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AB 58AA * 17 0.015281 ( 0, 705) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AA 55AB * 18 0.015281 ( 705, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AB 55AA * 19 -0.013298 ( 929, 0) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AB 62AA * 20 -0.013298 ( 0, 929) 1AX 2AX 3AX 4AX 5AX 6AX 7AX 8AX 9AX 10AX 11AX 12AX 13AX 14AX 15AX 16AX 17AX 18AX 19AX 20AX 21AX 22AX 23AX 24AX 25AX 26AX 27AX 28AX 29AX 30AX 31AX 32AA 62AB "A good bug is a dead bug" - Starship Troopers "I didn't write FORTRAN. That's the problem." - Edward Valeev Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the DETCI density matrix Nuclear Dipole Moment: [e a0] X: -0.0001 Y: -18.7752 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0040 Y: 18.8174 Z: -0.0000 Dipole Moment: [e a0] X: 0.0039 Y: 0.0422 Z: 0.0000 Total: 0.0424 Dipole Moment: [D] X: 0.0099 Y: 0.1073 Z: 0.0000 Total: 0.1078 Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the CI density matrix Nuclear Dipole Moment: [e a0] X: -0.0001 Y: -18.7752 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0040 Y: 18.8174 Z: -0.0000 Dipole Moment: [e a0] X: 0.0039 Y: 0.0422 Z: 0.0000 Total: 0.0424 Dipole Moment: [D] X: 0.0099 Y: 0.1073 Z: 0.0000 Total: 0.1078 ===> CI properties for all CI roots <=== Properties computed using the CI ROOT 0 density matrix Nuclear Dipole Moment: [e a0] X: -0.0001 Y: -18.7752 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0040 Y: 18.8174 Z: -0.0000 Dipole Moment: [e a0] X: 0.0039 Y: 0.0422 Z: 0.0000 Total: 0.0424 Dipole Moment: [D] X: 0.0099 Y: 0.1073 Z: 0.0000 Total: 0.1078 Properties computed using the CI ROOT 1 density matrix Nuclear Dipole Moment: [e a0] X: -0.0001 Y: -18.7752 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0006 Y: 18.8530 Z: -0.0000 Dipole Moment: [e a0] X: 0.0005 Y: 0.0778 Z: 0.0000 Total: 0.0778 Dipole Moment: [D] X: 0.0012 Y: 0.1976 Z: 0.0000 Total: 0.1976 Properties computed using the CI ROOT 2 density matrix Nuclear Dipole Moment: [e a0] X: -0.0001 Y: -18.7752 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0011 Y: 18.8161 Z: -0.0000 Dipole Moment: [e a0] X: 0.0010 Y: 0.0409 Z: 0.0000 Total: 0.0409 Dipole Moment: [D] X: 0.0025 Y: 0.1039 Z: 0.0000 Total: 0.1039 Properties computed using the CI ROOT 3 density matrix Nuclear Dipole Moment: [e a0] X: -0.0001 Y: -18.7752 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0139 Y: 18.8277 Z: -0.0000 Dipole Moment: [e a0] X: 0.0138 Y: 0.0525 Z: 0.0000 Total: 0.0543 Dipole Moment: [D] X: 0.0352 Y: 0.1334 Z: 0.0000 Total: 0.1379 Properties computed using the CI ROOT 4 density matrix Nuclear Dipole Moment: [e a0] X: -0.0001 Y: -18.7752 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0055 Y: 18.8190 Z: -0.0001 Dipole Moment: [e a0] X: 0.0054 Y: 0.0438 Z: -0.0001 Total: 0.0441 Dipole Moment: [D] X: 0.0138 Y: 0.1113 Z: -0.0002 Total: 0.1121 Properties computed using the CI ROOT 5 density matrix Nuclear Dipole Moment: [e a0] X: -0.0001 Y: -18.7752 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0722 Y: 20.1000 Z: 0.0000 Dipole Moment: [e a0] X: 0.0721 Y: 1.3248 Z: 0.0000 Total: 1.3267 Dipole Moment: [D] X: 0.1833 Y: 3.3672 Z: 0.0000 Total: 3.3722 ===> CI properties for all CI transition density matrices <=== Properties computed using the CI ROOT 0 -> ROOT 1 density matrix Transition Dipole Moment: [e a0] X: -0.0000 Y: 0.0000 Z: -0.0031 Total: 0.0031 Transition Dipole Moment: [D] X: -0.0000 Y: 0.0000 Z: -0.0079 Total: 0.0079 Properties computed using the CI ROOT 0 -> ROOT 2 density matrix Transition Dipole Moment: [e a0] X: 1.5188 Y: 0.0003 Z: -0.0000 Total: 1.5188 Transition Dipole Moment: [D] X: 3.8604 Y: 0.0008 Z: -0.0000 Total: 3.8604 Properties computed using the CI ROOT 0 -> ROOT 3 density matrix Transition Dipole Moment: [e a0] X: 0.0000 Y: -0.0000 Z: 0.0036 Total: 0.0036 Transition Dipole Moment: [D] X: 0.0000 Y: -0.0000 Z: 0.0093 Total: 0.0093 Properties computed using the CI ROOT 0 -> ROOT 4 density matrix Transition Dipole Moment: [e a0] X: -1.7901 Y: 0.4100 Z: -0.0000 Total: 1.8364 Transition Dipole Moment: [D] X: -4.5499 Y: 1.0421 Z: -0.0000 Total: 4.6678 Properties computed using the CI ROOT 0 -> ROOT 5 density matrix Transition Dipole Moment: [e a0] X: 0.0000 Y: 0.0000 Z: -0.0320 Total: 0.0320 Transition Dipole Moment: [D] X: 0.0000 Y: 0.0000 Z: -0.0813 Total: 0.0813