Memory set to 111.759 GiB by Python driver. Threads set to 28 by Python driver. Scratch directory: /home/tmp/ Scratch directory: /home/tmp/ gradient() will perform analytic gradient computation. *** tstart() called on node21 *** at Tue May 2 12:59:04 2023 => Loading Basis Set <= Name: DEF2-TZVP Role: ORBITAL Keyword: BASIS atoms 1-7 entry C line 123 file /home/smmacg1/psi4/objdir/stage/share/psi4/basis/def2-tzvp.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 28 Threads, 114440 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.404563843664 0.000011624714 0.676287485813 12.000000000000 C -0.346967859016 0.000002308714 -1.519664177095 12.000000000000 C 1.558859136432 -0.000011899286 0.000000000000 12.000000000000 C 0.972102134464 -0.000007983786 1.219185148463 12.000000000000 C -1.404563843664 0.000011624714 -0.676287485813 12.000000000000 C -0.346967859016 0.000002308714 1.519664177095 12.000000000000 C 0.972102134464 -0.000007983786 -1.219185148463 12.000000000000 Running in cs symmetry. Rotational constants: A = 0.16515 B = 0.16515 C = 0.08257 [cm^-1] Rotational constants: A = 4951.01913 B = 4950.98031 C = 2475.49986 [MHz] Nuclear repulsion = 197.147284093325965 Charge = 0 Multiplicity = 1 Electrons = 42 Nalpha = 21 Nbeta = 21 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-10 Density threshold = 1.00e-10 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DEF2-TZVP Blend: DEF2-TZVP Number of shells: 77 Number of basis functions: 217 Number of Cartesian functions: 252 Spherical Harmonics?: true Max angular momentum: 3 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 7 Number of AO shells: 77 Number of primitives: 140 Number of atomic orbitals: 252 Number of basis functions: 217 Integral cutoff 1.00e-12 Number of threads: 28 Performing in-core PK Using 559488062 doubles for integral storage. We computed 7410964 shell quartets total. Whereas there are 4510506 unique shell quartets. 64.30 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 85830 Schwarz Cutoff: 1E-12 OpenMP threads: 28 Minimum eigenvalue in the overlap matrix is 5.6483656853E-05. Reciprocal condition number of the overlap matrix is 7.3134848034E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 114 114 A" 103 103 ------------------------- Total 217 217 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -263.51742693564665 -2.63517e+02 0.00000e+00 @RHF iter 1: -264.42200962816298 -9.04583e-01 2.63976e-03 DIIS @RHF iter 2: -264.49653346542465 -7.45238e-02 1.20618e-03 DIIS @RHF iter 3: -264.51438621673424 -1.78528e-02 2.50048e-04 DIIS @RHF iter 4: -264.51618919389330 -1.80298e-03 1.90184e-04 DIIS @RHF iter 5: -264.51694839264587 -7.59199e-04 7.69619e-05 DIIS @RHF iter 6: -264.51737022327541 -4.21831e-04 5.07529e-05 DIIS @RHF iter 7: -264.51762315255030 -2.52929e-04 2.93903e-05 DIIS @RHF iter 8: -264.51771204434328 -8.88918e-05 1.29305e-05 DIIS @RHF iter 9: -264.51772605922537 -1.40149e-05 4.67663e-06 DIIS @RHF iter 10: -264.51772789819063 -1.83897e-06 1.79567e-06 DIIS @RHF iter 11: -264.51772822795090 -3.29760e-07 5.79039e-07 DIIS @RHF iter 12: -264.51772825751817 -2.95673e-08 2.38632e-07 DIIS @RHF iter 13: -264.51772826276681 -5.24864e-09 8.26563e-08 DIIS @RHF iter 14: -264.51772826337628 -6.09475e-10 2.61053e-08 DIIS @RHF iter 15: -264.51772826339646 -2.01794e-11 1.04810e-08 DIIS @RHF iter 16: -264.51772826340056 -4.09273e-12 4.95714e-09 DIIS @RHF iter 17: -264.51772826340039 1.70530e-13 1.35263e-09 DIIS @RHF iter 18: -264.51772826340078 -3.97904e-13 8.73150e-10 DIIS @RHF iter 19: -264.51772826340050 2.84217e-13 6.27542e-10 DIIS @RHF iter 20: -264.51772826340095 -4.54747e-13 5.86271e-10 DIIS @RHF iter 21: -264.51772826340090 5.68434e-14 5.87304e-10 DIIS @RHF iter 22: -264.51772826340044 4.54747e-13 5.25314e-10 DIIS @RHF iter 23: -264.51772826340027 1.70530e-13 3.58333e-10 DIIS @RHF iter 24: -264.51772826339999 2.84217e-13 3.17347e-10 DIIS @RHF iter 25: -264.51772826339999 0.00000e+00 2.94548e-10 DIIS @RHF iter 26: -264.51772826340004 -5.68434e-14 2.31431e-10 DIIS @RHF iter 27: -264.51772826340056 -5.11591e-13 1.01003e-10 DIIS @RHF iter 28: -264.51772826340050 5.68434e-14 4.44831e-11 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -11.364947 1App -11.354732 2Ap -11.354706 3Ap -11.328857 2App -11.327502 3App -11.306212 4Ap -11.306185 5Ap -1.184824 4App -1.073338 6Ap -1.073250 7Ap -0.883592 5App -0.879254 8Ap -0.723302 6App -0.723252 9Ap -0.570331 10Ap -0.553150 11Ap -0.451911 7App -0.451777 8App -0.398762 12Ap -0.398601 9App -0.231039 Virtual: 13Ap -0.006716 10App 0.017017 14Ap 0.024887 11App 0.025065 15Ap 0.029125 16Ap 0.214833 12App 0.257260 17Ap 0.257278 13App 0.266110 18Ap 0.266868 19Ap 0.309835 20Ap 0.319474 14App 0.319551 21Ap 0.324767 15App 0.332630 22Ap 0.352436 16App 0.352439 23Ap 0.358146 17App 0.389610 24Ap 0.389654 18App 0.424893 19App 0.426874 20App 0.428234 25Ap 0.428331 26Ap 0.428464 27Ap 0.432454 21App 0.509528 28Ap 0.511962 22App 0.536058 29Ap 0.536429 23App 0.592388 30Ap 0.592394 31Ap 0.609200 24App 0.638231 32Ap 0.640465 33Ap 0.640496 25App 0.640627 34Ap 0.694758 26App 0.708843 35Ap 0.773166 27App 0.773290 36Ap 0.776969 28App 0.777452 29App 0.863615 37Ap 0.863642 30App 0.914411 38Ap 0.914868 31App 1.060136 39Ap 1.073468 32App 1.084002 40Ap 1.084034 41Ap 1.146066 33App 1.146465 34App 1.163804 42Ap 1.165626 43Ap 1.236859 35App 1.242101 44Ap 1.262304 36App 1.265071 37App 1.293330 45Ap 1.293403 46Ap 1.294967 38App 1.301591 39App 1.385494 47Ap 1.385725 40App 1.435456 48Ap 1.435529 49Ap 1.582893 41App 1.583013 50Ap 1.585251 51Ap 1.611672 42App 1.611696 52Ap 1.619090 43App 1.619696 53Ap 1.653727 44App 1.721905 54Ap 1.721986 45App 1.741583 55Ap 1.741632 56Ap 1.745957 46App 1.746005 57Ap 1.794282 47App 1.807733 58Ap 1.855637 48App 1.865231 49App 1.986329 50App 2.025064 59Ap 2.025131 60Ap 2.110362 51App 2.110823 61Ap 2.151228 52App 2.152848 53App 2.158148 62Ap 2.158938 63Ap 2.326997 54App 2.335600 55App 2.539826 64Ap 2.542469 56App 2.595625 65Ap 2.595972 66Ap 2.605605 67Ap 2.617660 57App 2.661901 68Ap 2.662268 58App 2.666154 69Ap 2.666270 59App 2.706913 70Ap 2.706949 60App 2.721182 71Ap 2.721214 72Ap 2.803594 61App 2.803704 73Ap 2.857622 62App 2.862203 74Ap 2.908153 75Ap 2.970764 76Ap 3.076457 63App 3.077047 77Ap 3.085944 64App 3.097365 78Ap 3.108571 65App 3.117462 79Ap 3.130301 66App 3.130342 80Ap 3.166466 67App 3.166497 81Ap 3.193366 68App 3.199428 82Ap 3.200345 83Ap 3.231076 69App 3.231089 84Ap 3.250125 70App 3.338118 71App 3.390603 85Ap 3.390840 86Ap 3.458234 72App 3.467660 73App 3.472046 87Ap 3.472149 88Ap 3.478676 74App 3.491476 89Ap 3.499671 75App 3.499705 76App 3.579146 90Ap 3.579521 91Ap 3.646478 77App 3.646541 78App 3.773628 92Ap 3.802693 79App 3.812172 80App 3.861361 93Ap 3.883473 81App 3.883955 82App 3.924953 94Ap 3.924963 83App 3.985492 95Ap 3.985834 96Ap 3.997031 84App 3.997070 97Ap 4.085286 85App 4.085682 98Ap 4.415244 86App 4.424976 99Ap 4.425102 100Ap 4.476125 87App 4.478671 88App 4.613896 101Ap 4.614127 89App 4.615752 102Ap 4.617200 90App 4.652040 103Ap 4.652066 104Ap 4.659739 91App 4.659836 105Ap 4.858734 92App 4.858744 106Ap 5.041096 93App 5.041680 94App 5.099010 95App 5.153378 107Ap 5.155843 96App 5.238825 108Ap 5.241979 97App 5.442147 109Ap 5.442617 98App 5.449095 110Ap 5.697038 99App 5.697050 100App 5.824511 111Ap 22.546152 112Ap 23.414027 101App 23.416365 113Ap 23.455301 102App 23.480733 114Ap 23.827941 103App 23.828215 Final Occupation by Irrep: Ap App DOCC [ 12, 9 ] @RHF Final Energy: -264.51772826340050 => Energetics <= Nuclear Repulsion Energy = 197.1472840933259647 One-Electron Energy = -745.4509796839672617 Two-Electron Energy = 283.7859673272407690 Total Energy = -264.5177282634004996 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: 0.0000 Y: 0.0000 Z: 0.0000 Electronic Dipole Moment: [e a0] X: -0.0045 Y: -0.0000 Z: 0.0000 Dipole Moment: [e a0] X: -0.0045 Y: -0.0000 Z: 0.0000 Total: 0.0045 Dipole Moment: [D] X: -0.0116 Y: -0.0000 Z: 0.0000 Total: 0.0116 *** tstop() called on node21 at Tue May 2 12:59:39 2023 Module time: user time = 317.98 seconds = 5.30 minutes system time = 8.72 seconds = 0.15 minutes total time = 35 seconds = 0.58 minutes Total time: user time = 317.98 seconds = 5.30 minutes system time = 8.72 seconds = 0.15 minutes total time = 35 seconds = 0.58 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 28 Number of atoms: 7 Number of AO shells: 77 Number of SO shells: 44 Number of primitives: 140 Number of atomic orbitals: 252 Number of basis functions: 217 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 114 103 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 132004787 non-zero two-electron integrals. Stored in file 33. *** tstart() called on node21 *** at Tue May 2 12:59:56 2023 Wfn Parameters: -------------------- Wavefunction = CCSD Number of irreps = 2 Number of MOs = 217 Number of active MOs = 217 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 114 0 12 0 102 0 App 103 0 9 0 94 0 Transforming integrals... IWL integrals will be deleted. (OO|OO)... 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. (OO|OV)... Starting second half-transformation. Two-electron integral transformation complete. (OO|VV)... Starting second half-transformation. Two-electron integral transformation complete. (OV|OO)... Starting first half-transformation. Sorting half-transformed integrals. First half integral transformation complete. Starting second half-transformation. Two-electron integral transformation complete. (OV|OV)... Starting second half-transformation. Two-electron integral transformation complete. (OV|VV)... Starting second half-transformation. Two-electron integral transformation complete. (VV|OO)... Starting first half-transformation. Sorting half-transformed integrals. First half integral transformation complete. Starting second half-transformation. Two-electron integral transformation complete. (VV|OV)... Starting second half-transformation. Two-electron integral transformation complete. (VV|VV)... Starting second half-transformation. Two-electron integral transformation complete. Frozen core energy = 0.00000000000000 Size of irrep 0 of integrals: 370.178 (MW) / 2961.421 (MB) Size of irrep 1 of integrals: 367.719 (MW) / 2941.752 (MB) Total: 737.897 (MW) / 5903.173 (MB) Size of irrep 0 of integrals: 39.827 (MW) / 318.614 (MB) Size of irrep 1 of integrals: 39.234 (MW) / 313.873 (MB) Total: 79.061 (MW) / 632.487 (MB) Size of irrep 0 of tijab amplitudes: 4.329 (MW) / 34.632 (MB) Size of irrep 1 of tijab amplitudes: 4.142 (MW) / 33.136 (MB) Total: 8.471 (MW) / 67.768 (MB) Nuclear Rep. energy = 197.14728409332596 SCF energy = -264.51772826340050 One-electron energy = -745.45097968294863 Two-electron energy = 283.78596732622299 Reference energy = -264.51772826339970 *** tstop() called on node21 at Tue May 2 13:01:41 2023 Module time: user time = 422.55 seconds = 7.04 minutes system time = 67.47 seconds = 1.12 minutes total time = 105 seconds = 1.75 minutes Total time: user time = 754.08 seconds = 12.57 minutes system time = 81.13 seconds = 1.35 minutes total time = 157 seconds = 2.62 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 197.147284093325965 SCF energy (wfn) = -264.517728263400500 Reference energy (file100) = -264.517728263399704 Input parameters: ----------------- Wave function = CCSD Reference wfn = RHF Brueckner = No Memory (Mbytes) = 120000.0 Maxiter = 2000 R_Convergence = 1.0e-07 E_Convergence = 1.0e-08 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 28 # Amps to Print = 10 Print MP2 Amps? = No Analyze T2 Amps = No Print Pair Ener = No Local CC = No SCS-MP2 = False SCSN-MP2 = False SCS-CCSD = False MP2 correlation energy -1.2423700662367345 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -1.242370066236735 0.000e+00 0.000000 0.000000 0.000000 0.225495 1 -1.130602205272637 1.898e-01 0.017046 0.053923 0.053923 0.190465 2 -1.191704336782457 1.011e-01 0.016105 0.050447 0.050447 0.215139 3 -1.208587198900868 3.493e-02 0.020582 0.067338 0.067338 0.228042 4 -1.208851096807879 1.464e-02 0.022108 0.073109 0.073109 0.232110 5 -1.209147621663636 7.713e-03 0.023173 0.077844 0.077844 0.234198 6 -1.209493051280122 3.482e-03 0.023597 0.080099 0.080099 0.234738 7 -1.209477552643776 1.777e-03 0.023772 0.081028 0.081028 0.234682 8 -1.209438833285412 6.639e-04 0.023811 0.081314 0.081314 0.234627 9 -1.209474699710902 2.937e-04 0.023837 0.081471 0.081471 0.234637 10 -1.209461235825044 1.490e-04 0.023845 0.081533 0.081533 0.234627 11 -1.209464211007934 6.836e-05 0.023846 0.081552 0.081552 0.234627 12 -1.209460348367562 3.690e-05 0.023847 0.081563 0.081563 0.234623 13 -1.209460631562387 1.632e-05 0.023847 0.081564 0.081564 0.234623 14 -1.209460149930541 8.200e-06 0.023846 0.081564 0.081564 0.234622 15 -1.209460198535947 4.653e-06 0.023846 0.081563 0.081563 0.234622 16 -1.209460294601591 2.462e-06 0.023846 0.081562 0.081562 0.234622 17 -1.209460230646700 1.608e-06 0.023846 0.081562 0.081562 0.234622 18 -1.209460252402794 1.159e-06 0.023846 0.081562 0.081562 0.234622 19 -1.209460240664640 1.063e-06 0.023846 0.081561 0.081561 0.234622 20 -1.209460244321647 1.071e-06 0.023846 0.081561 0.081561 0.234622 21 -1.209460249106596 1.064e-06 0.023846 0.081561 0.081561 0.234622 22 -1.209460234014207 9.694e-07 0.023846 0.081561 0.081561 0.234622 23 -1.209460263437404 7.150e-07 0.023846 0.081561 0.081561 0.234622 24 -1.209460219801946 4.501e-07 0.023846 0.081561 0.081561 0.234622 25 -1.209460213762416 2.896e-07 0.023846 0.081561 0.081561 0.234622 26 -1.209460218726456 2.521e-07 0.023846 0.081561 0.081561 0.234622 27 -1.209460217567218 2.463e-07 0.023846 0.081561 0.081561 0.234622 28 -1.209460219409370 2.488e-07 0.023846 0.081561 0.081561 0.234622 29 -1.209460217383101 2.283e-07 0.023846 0.081561 0.081561 0.234622 30 -1.209460226917270 1.723e-07 0.023846 0.081561 0.081561 0.234622 31 -1.209460223857670 1.008e-07 0.023846 0.081561 0.081561 0.234622 32 -1.209460218135838 5.409e-08 0.023846 0.081561 0.081561 0.234622 Iterations converged. Largest TIA Amplitudes: 10 2 -0.0601368650 11 0 0.0457661497 18 105 -0.0427586760 10 5 0.0418704737 19 103 0.0412674415 11 1 -0.0386217080 9 1 0.0328655079 8 5 -0.0296979504 11 4 0.0290204493 19 104 0.0283064955 Largest TIjAb Amplitudes: 19 19 0 0 -0.0607589964 11 11 0 0 -0.0582374464 10 10 2 2 -0.0504429863 18 18 2 2 -0.0501318893 11 11 102 102 -0.0466638624 19 19 102 102 -0.0457129576 20 20 2 2 -0.0457045441 19 19 103 103 -0.0426027205 11 11 1 1 -0.0416816481 9 9 1 1 -0.0409436577 SCF energy (wfn) = -264.517728263400500 Reference energy (file100) = -264.517728263399704 Opposite-spin MP2 correlation energy = -0.920568835496572 Same-spin MP2 correlation energy = -0.321801230740163 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -1.242370066236735 * MP2 total energy = -265.760098329636435 Opposite-spin CCSD correlation energy = -0.948691028303082 Same-spin CCSD correlation energy = -0.260769189832765 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -1.209460218135838 * CCSD total energy = -265.727188481535563 ************************** * * * CCHBAR * * * ************************** ************************** * CCLAMBDA * ************************** Nuclear Rep. energy (wfn) = 197.147284093325965 Reference (wfn) = 0 SCF energy (wfn) = -264.517728263400500 Reference energy (CC_INFO) = -264.517728263399704 CCSD energy (CC_INFO) = -1.209460218135838 Total CCSD energy (CC_INFO) = -265.727188481535563 Input parameters: ----------------- Maxiter = 2000 Convergence = 1.0e-07 Restart = No Cache Level = 2 Model III = No DIIS = Yes AO Basis = No ABCD = NEW Local CC = No Parameters for left-handed eigenvectors: Irr Root Ground-State? EOM energy R0 1 0 0 Yes 0.0000000000 1.0000000000 Labels for eigenvector 1: LIA 0 -1, Lia 0 -1, LIJAB 0 -1, Lijab 0 -1, LIjAb 0 -1, 2LIjAb - LIjbA 0 -1 Symmetry of left-hand state: Ap Symmetry of left-hand eigenvector: Ap Solving Lambda Equations ------------------------ Iter PseudoEnergy or Norm RMS ---- --------------------- -------- 0 -1.209648693843226 0.000e+00 1 -1.139735311848719 5.454e-02 2 -1.139220183600562 1.534e-02 3 -1.136162149811558 7.504e-03 4 -1.135930193865684 3.473e-03 5 -1.136147423143186 1.684e-03 6 -1.136076601680879 8.459e-04 7 -1.136078711599469 4.578e-04 8 -1.136086308082255 2.288e-04 9 -1.136086868261701 1.038e-04 10 -1.136089049185599 5.306e-05 11 -1.136086271473516 2.426e-05 12 -1.136086519762283 1.176e-05 13 -1.136086144166177 6.148e-06 14 -1.136086024796966 3.201e-06 15 -1.136086077139937 1.555e-06 16 -1.136086033232238 7.522e-07 17 -1.136086047102404 4.563e-07 18 -1.136086051474000 2.365e-07 19 -1.136086051914259 1.340e-07 20 -1.136086054093898 7.700e-08 Largest LIA Amplitudes: 10 2 -0.0502519075 11 0 0.0474474929 18 105 -0.0316452638 19 103 0.0309925067 10 5 0.0307783849 11 1 -0.0292049358 9 1 0.0263226762 8 5 -0.0240945776 11 4 0.0211187274 19 104 0.0202449783 Largest LIjAb Amplitudes: 19 19 0 0 -0.0550442406 11 11 0 0 -0.0501734782 18 18 2 2 -0.0456878936 10 10 2 2 -0.0448324018 20 20 2 2 -0.0436354912 11 11 102 102 -0.0423189274 19 19 102 102 -0.0410186404 9 9 103 103 -0.0381319271 9 9 1 1 -0.0372285619 19 19 103 103 -0.0369498063 Iterations converged. Overlap = 0.48974879732 ************************** * * * CCDENSITY * * * ************************** Input parameters: ----------------- Wave function = CCSD Reference wfn = RHF Dertype = 1 Tolerance = 1.0e-14 Cache Level = 2 AO Basis = No OPDM Only = No Relax OPDM = Yes Compute Xi = No Use Zeta = No Xi connected = Yes Compute NO = No Nuclear Rep. energy (wfn) = 197.147284093325965 SCF energy (wfn) = -264.517728263400500 Reference energy (file100) = -264.517728263399704 CCSD energy (CC_INFO) = -1.209460218135838 Total CCSD energy (CC_INFO) = -265.727188481535563 Number of States = 1 Ground? State EOM Energy R0 Yes 0 Ap 0.0000000000 1.00000000 Virial Theorem Data: -------------------- Kinetic energy (ref) = 263.032029750241236 Kinetic energy (corr) = 1.698938047438632 Kinetic energy (total) = 264.730967797679853 -V/T (ref) = 2.005648355884906 -V/T (corr) = 1.711891890324815 -V/T (total) = 2.003763143738504 Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z ------------ ----------------- ----------------- ----------------- C -2.654240990245 0.000021967526 1.277998130261 C -0.655674227877 0.000004362838 -2.871749097378 C 2.945816836024 -0.000022486391 0.000000000000 C 1.837006800111 -0.000015087168 2.303926026820 C -2.654240990245 0.000021967526 -1.277998130261 C -0.655674227877 0.000004362838 2.871749097378 C 1.837006800111 -0.000015087168 -2.303926026820 Presorting MO-basis TPDM. Sorting File: MO TPDM (AA|AA) nbuckets = 1 Starting first half-transformation. Sorting half-transformed TPDM. First half integral transformation complete. -Total gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.093189526405 0.000000780466 -0.097681060101 2 0.087461570450 -0.000000720449 -0.077306233742 3 0.064335191601 -0.000000504658 0.000000000000 4 -0.026439639843 0.000000192311 0.061515224801 5 -0.093189526405 0.000000780466 0.097681060101 6 0.087461570450 -0.000000720449 0.077306233742 7 -0.026439639843 0.000000192311 -0.061515224801 ----------------------------------------- OPTKING 2.0: for geometry optimizations - R.A. King, Bethel University ----------------------------------------- Internal coordinates to be generated automatically. Detected frag 1 with atoms: 1 2 3 4 5 6 7 ---Fragment 1 Bond Connectivity--- 1 : 5 6 2 : 5 7 3 : 4 7 4 : 3 6 5 : 1 2 6 : 1 4 7 : 2 3 ---Fragment 1 Geometry and Gradient--- C -2.6542409902 0.0000219675 1.2779981303 C -0.6556742279 0.0000043628 -2.8717490974 C 2.9458168360 -0.0000224864 0.0000000000 C 1.8370068001 -0.0000150872 2.3039260268 C -2.6542409902 0.0000219675 -1.2779981303 C -0.6556742279 0.0000043628 2.8717490974 C 1.8370068001 -0.0000150872 -2.3039260268 -0.0931895264 0.0000007805 -0.0976810601 0.0874615704 -0.0000007204 -0.0773062337 0.0643351916 -0.0000005047 0.0000000000 -0.0264396398 0.0000001923 0.0615152248 -0.0931895264 0.0000007805 0.0976810601 0.0874615704 -0.0000007204 0.0773062337 -0.0264396398 0.0000001923 -0.0615152248 Previous optimization step data not found. Starting new optimization. ---Fragment 1 Intrafragment Coordinates--- - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,5) = 2.555996 1.352575 R(1,6) = 2.556230 1.352699 R(2,5) = 2.556230 1.352699 R(2,7) = 2.556537 1.352861 R(3,4) = 2.556860 1.353032 R(3,7) = 2.556860 1.353032 R(4,6) = 2.556537 1.352861 B(1,5,2) = 2.243979 128.570503 B(1,6,4) = 2.244436 128.596719 B(2,7,3) = 2.243322 128.532886 B(3,4,6) = 2.243322 128.532886 B(4,3,7) = 2.244490 128.599785 B(5,1,6) = 2.243979 128.570503 B(5,2,7) = 2.244436 128.596719 D(1,5,2,7) = -0.000000 -0.000000 D(1,6,4,3) = -0.000000 -0.000000 D(2,5,1,6) = 0.000000 0.000000 D(2,7,3,4) = 0.000000 0.000000 D(3,7,2,5) = 0.000000 0.000000 D(4,6,1,5) = 0.000000 0.000000 D(6,4,3,7) = -0.000000 -0.000000 Current energy : -265.7271884815 Generating empirical Hessian (Schlegel '84) for each fragment. Taking RFO optimization step. Going to follow RFO solution 1. Using RFO vector 1. Norm of target step-size 0.32613 Projected energy change by RFO approximation: -0.0585092301 Back-transformation to cartesian coordinates... Successfully converged to displaced geometry. --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- --------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ 1 R(1,5) = 1.352575 0.185794 0.019622 1.372197 2 R(1,6) = 1.352699 -0.986184 -0.103940 1.248759 3 R(2,5) = 1.352699 -0.986184 -0.103940 1.248759 4 R(2,7) = 1.352861 -0.049995 -0.005283 1.347578 5 R(3,4) = 1.353032 -0.587758 -0.062073 1.290959 6 R(3,7) = 1.353032 -0.587758 -0.062073 1.290959 7 R(4,6) = 1.352861 -0.049995 -0.005283 1.347578 8 B(1,5,2) = 128.570503 -0.000056 -0.105261 128.465241 9 B(1,6,4) = 128.596719 0.000068 0.170418 128.767137 10 B(2,7,3) = 128.532886 -0.000097 -0.251282 128.281603 11 B(3,4,6) = 128.532886 -0.000097 -0.251282 128.281603 12 B(4,3,7) = 128.599785 0.000169 0.372251 128.972037 13 B(5,1,6) = 128.570503 -0.000056 -0.105261 128.465241 14 B(5,2,7) = 128.596719 0.000068 0.170418 128.767137 15 D(1,5,2,7) = 0.000000 -0.000000 0.000000 0.000000 16 D(1,6,4,3) = 0.000000 -0.000000 0.000000 0.000000 17 D(2,5,1,6) = 0.000000 0.000000 0.000000 0.000000 18 D(2,7,3,4) = 0.000000 0.000000 0.000000 0.000000 19 D(3,7,2,5) = 0.000000 0.000000 0.000000 0.000000 20 D(4,6,1,5) = 0.000000 0.000000 0.000000 0.000000 21 D(6,4,3,7) = 0.000000 -0.000000 0.000000 0.000000 --------------------------------------------------------------------------- Successfully symmetrized geometry. ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). --------------------------------------------------------------------------------------------- ~ Step Total Energy Delta E MAX Force RMS Force MAX Disp RMS Disp ~ --------------------------------------------------------------------------------------------- ~ Convergence Criteria 1.00e-06 * 3.00e-04 * o 1.20e-03 * o ~ --------------------------------------------------------------------------------------------- ~ 1 -265.72718848 -2.66e+02 1.20e-01 4.33e-02 o 1.96e-01 7.12e-02 o ~ --------------------------------------------------------------------------------------------- Writing optimization data to binary file. Structure for next step: Cartesian Geometry (in Angstrom) C -1.3410902839 0.0000115001 0.6860983714 C -0.3633301292 0.0000018850 -1.4628759137 C 1.5069845296 -0.0000108487 0.0000000000 C 0.9509281484 -0.0000079608 1.1650646922 C -1.3410902839 0.0000115001 -0.6860983714 C -0.3633301292 0.0000018850 1.4628759137 C 0.9509281484 -0.0000079608 -1.1650646922 -------------------------- OPTKING Finished Execution -------------------------- Structure for next step: Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: C -1.341090289218 0.000011500052 0.686098374092 C -0.363330130671 0.000001885044 -1.462875919462 C 1.506984535552 -0.000010848664 0.000000000000 C 0.950928152113 -0.000007960764 1.165064696780 C -1.341090289218 0.000011500052 -0.686098374092 C -0.363330130671 0.000001885044 1.462875919462 C 0.950928152113 -0.000007960764 -1.165064696780 Scratch directory: /home/tmp/ Scratch directory: /home/tmp/ gradient() will perform analytic gradient computation. *** tstart() called on node21 *** at Tue May 2 13:21:25 2023 => Loading Basis Set <= Name: DEF2-TZVP Role: ORBITAL Keyword: BASIS atoms 1-7 entry C line 123 file /home/smmacg1/psi4/objdir/stage/share/psi4/basis/def2-tzvp.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 28 Threads, 114440 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.341090289218 0.000011500052 0.686098374092 12.000000000000 C -0.363330130671 0.000001885044 -1.462875919462 12.000000000000 C 1.506984535552 -0.000010848664 0.000000000000 12.000000000000 C 0.950928152113 -0.000007960764 1.165064696780 12.000000000000 C -1.341090289218 0.000011500052 -0.686098374092 12.000000000000 C -0.363330130671 0.000001885044 1.462875919462 12.000000000000 C 0.950928152113 -0.000007960764 -1.165064696780 12.000000000000 Running in cs symmetry. Rotational constants: A = 0.17701 B = 0.17691 C = 0.08848 [cm^-1] Rotational constants: A = 5306.66853 B = 5303.74833 C = 2652.60401 [MHz] Nuclear repulsion = 204.228612083812834 Charge = 0 Multiplicity = 1 Electrons = 42 Nalpha = 21 Nbeta = 21 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-10 Density threshold = 1.00e-10 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DEF2-TZVP Blend: DEF2-TZVP Number of shells: 77 Number of basis functions: 217 Number of Cartesian functions: 252 Spherical Harmonics?: true Max angular momentum: 3 => Loading Basis Set <= Name: DEF2-TZVP Role: ORBITAL Keyword: BASIS atoms 1-7 entry C line 123 file /home/smmacg1/psi4/objdir/stage/share/psi4/basis/def2-tzvp.gbs Reading orbitals from file /home/tmp/C--7.default.2989.180.npy, no projection. ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 7 Number of AO shells: 77 Number of primitives: 140 Number of atomic orbitals: 252 Number of basis functions: 217 Integral cutoff 1.00e-12 Number of threads: 28 Performing in-core PK Using 559488062 doubles for integral storage. We computed 7447735 shell quartets total. Whereas there are 4510506 unique shell quartets. 65.12 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 85830 Schwarz Cutoff: 1E-12 OpenMP threads: 28 Minimum eigenvalue in the overlap matrix is 3.4330029716E-05. Reciprocal condition number of the overlap matrix is 4.2880826431E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 114 114 12 12 12 0 A" 103 103 9 9 9 0 ------------------------------------------------------- Total 217 217 21 21 21 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter 0: -264.85373186708819 -2.64854e+02 3.05012e-03 @RHF iter 1: -264.57390174291947 2.79830e-01 6.09355e-04 DIIS @RHF iter 2: -264.57904098274673 -5.13924e-03 3.72504e-04 DIIS @RHF iter 3: -264.58066950954424 -1.62853e-03 9.12245e-05 DIIS @RHF iter 4: -264.58087771256129 -2.08203e-04 5.89469e-05 DIIS @RHF iter 5: -264.58101360490269 -1.35892e-04 2.20107e-05 DIIS @RHF iter 6: -264.58105706772375 -4.34628e-05 8.93139e-06 DIIS @RHF iter 7: -264.58106245522873 -5.38750e-06 4.33794e-06 DIIS @RHF iter 8: -264.58106332852276 -8.73294e-07 1.74226e-06 DIIS @RHF iter 9: -264.58106356638928 -2.37867e-07 6.85189e-07 DIIS @RHF iter 10: -264.58106360764702 -4.12577e-08 3.17732e-07 DIIS @RHF iter 11: -264.58106361305249 -5.40547e-09 1.17734e-07 DIIS @RHF iter 12: -264.58106361423586 -1.18337e-09 5.14597e-08 DIIS @RHF iter 13: -264.58106361448773 -2.51873e-10 1.51503e-08 DIIS @RHF iter 14: -264.58106361450439 -1.66551e-11 3.66279e-09 DIIS @RHF iter 15: -264.58106361450496 -5.68434e-13 1.55030e-09 DIIS @RHF iter 16: -264.58106361450513 -1.70530e-13 5.31961e-10 DIIS @RHF iter 17: -264.58106361450547 -3.41061e-13 3.73464e-10 DIIS @RHF iter 18: -264.58106361450501 4.54747e-13 3.51733e-10 DIIS @RHF iter 19: -264.58106361450541 -3.97904e-13 3.51217e-10 DIIS @RHF iter 20: -264.58106361450535 5.68434e-14 3.50327e-10 DIIS @RHF iter 21: -264.58106361450530 5.68434e-14 3.23224e-10 DIIS @RHF iter 22: -264.58106361450547 -1.70530e-13 2.81630e-10 DIIS @RHF iter 23: -264.58106361450507 3.97904e-13 2.31670e-10 DIIS @RHF iter 24: -264.58106361450484 2.27374e-13 1.65879e-10 DIIS @RHF iter 25: -264.58106361450473 1.13687e-13 6.68231e-11 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -11.325852 1App -11.320593 2Ap -11.320575 3Ap -11.306378 2App -11.305188 3App -11.290295 4Ap -11.290232 5Ap -1.209722 4App -1.089000 6Ap -1.088744 5App -0.904510 7Ap -0.870864 8Ap -0.736000 6App -0.734731 9Ap -0.587780 10Ap -0.566889 7App -0.462446 11Ap -0.462237 8App -0.406936 12Ap -0.406643 9App -0.240986 Virtual: 10App 0.017805 13Ap 0.027654 11App 0.050588 14Ap 0.054227 15Ap 0.060613 16Ap 0.215615 12App 0.254850 17Ap 0.255101 13App 0.293997 18Ap 0.294188 19Ap 0.307062 20Ap 0.327057 14App 0.327550 15App 0.336734 21Ap 0.337846 22Ap 0.348587 16App 0.351180 23Ap 0.351399 24Ap 0.387652 17App 0.387680 18App 0.422920 19App 0.433009 25Ap 0.433997 20App 0.435644 26Ap 0.441462 27Ap 0.455267 21App 0.513108 28Ap 0.516071 22App 0.551241 29Ap 0.552147 23App 0.605140 30Ap 0.605172 31Ap 0.607959 24App 0.642480 25App 0.645867 32Ap 0.645904 33Ap 0.700828 26App 0.719357 34Ap 0.719412 27App 0.806607 35Ap 0.809348 28App 0.850408 36Ap 0.854853 29App 0.883980 37Ap 0.884011 38Ap 0.945814 30App 0.947905 39Ap 1.067081 31App 1.087256 40Ap 1.087519 32App 1.144315 41Ap 1.178246 33App 1.189133 34App 1.190445 42Ap 1.201320 35App 1.235497 43Ap 1.250915 44Ap 1.288550 45Ap 1.297202 36App 1.298246 37App 1.306651 38App 1.309574 46Ap 1.311369 39App 1.393265 47Ap 1.398586 40App 1.458904 48Ap 1.460669 49Ap 1.599312 41App 1.604286 50Ap 1.617636 51Ap 1.652725 42App 1.660301 52Ap 1.660789 43App 1.669313 53Ap 1.725753 44App 1.737701 54Ap 1.737861 45App 1.754331 55Ap 1.771607 46App 1.777626 56Ap 1.800742 57Ap 1.812096 58Ap 1.871053 47App 1.874819 48App 1.894352 49App 2.030666 59Ap 2.034965 50App 2.038435 51App 2.135109 60Ap 2.138954 61Ap 2.162567 52App 2.163214 62Ap 2.168152 53App 2.220652 63Ap 2.346518 54App 2.396767 55App 2.536841 64Ap 2.570924 65Ap 2.575232 66Ap 2.594032 67Ap 2.600805 56App 2.613535 57App 2.685382 68Ap 2.686822 58App 2.687057 69Ap 2.688423 59App 2.715422 70Ap 2.720657 60App 2.720830 71Ap 2.721320 61App 2.822026 72Ap 2.823401 73Ap 2.884802 74Ap 2.887885 62App 2.898446 75Ap 3.007742 63App 3.098346 64App 3.102491 76Ap 3.103018 77Ap 3.115093 78Ap 3.136189 65App 3.136213 66App 3.144147 79Ap 3.149183 67App 3.202651 68App 3.213364 80Ap 3.213365 81Ap 3.221107 82Ap 3.245773 69App 3.248474 83Ap 3.248845 84Ap 3.285860 70App 3.291768 71App 3.390841 85Ap 3.403951 72App 3.484994 86Ap 3.487121 87Ap 3.527293 73App 3.535530 74App 3.541716 88Ap 3.550383 75App 3.554998 89Ap 3.557368 76App 3.614139 90Ap 3.620155 77App 3.720190 91Ap 3.720402 78App 3.820613 79App 3.872009 92Ap 3.876547 80App 3.892730 93Ap 4.007877 81App 4.013002 82App 4.028484 94Ap 4.030515 83App 4.092330 95Ap 4.100326 84App 4.119449 96Ap 4.130610 85App 4.203672 97Ap 4.207085 98Ap 4.504682 99Ap 4.561298 86App 4.567085 87App 4.622049 100Ap 4.633390 88App 4.707676 89App 4.717454 101Ap 4.722314 102Ap 4.754264 90App 4.768593 103Ap 4.782463 91App 4.820571 104Ap 4.838024 92App 4.961502 105Ap 4.962198 106Ap 5.102987 93App 5.105797 94App 5.152405 107Ap 5.216944 95App 5.256993 96App 5.269901 108Ap 5.448684 109Ap 5.473481 97App 5.510315 98App 5.524693 110Ap 5.821713 99App 5.821754 100App 6.003705 111Ap 22.475495 101App 23.423592 112Ap 23.509493 102App 23.737379 113Ap 23.916238 114Ap 24.160140 103App 24.214572 Final Occupation by Irrep: Ap App DOCC [ 12, 9 ] @RHF Final Energy: -264.58106361450473 => Energetics <= Nuclear Repulsion Energy = 204.2286120838128340 One-Electron Energy = -759.7661467561543986 Two-Electron Energy = 290.9564710578367794 Total Energy = -264.5810636145047283 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: 0.0000 Y: 0.0000 Z: 0.0000 Electronic Dipole Moment: [e a0] X: -0.0813 Y: -0.0000 Z: 0.0000 Dipole Moment: [e a0] X: -0.0813 Y: -0.0000 Z: 0.0000 Total: 0.0813 Dipole Moment: [D] X: -0.2066 Y: -0.0000 Z: 0.0000 Total: 0.2066 *** tstop() called on node21 at Tue May 2 13:21:56 2023 Module time: user time = 286.66 seconds = 4.78 minutes system time = 6.15 seconds = 0.10 minutes total time = 31 seconds = 0.52 minutes Total time: user time = 14275.94 seconds = 237.93 minutes system time = 1180.26 seconds = 19.67 minutes total time = 1372 seconds = 22.87 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 28 Number of atoms: 7 Number of AO shells: 77 Number of SO shells: 44 Number of primitives: 140 Number of atomic orbitals: 252 Number of basis functions: 217 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 114 103 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 132932705 non-zero two-electron integrals. Stored in file 33. *** tstart() called on node21 *** at Tue May 2 13:22:11 2023 Wfn Parameters: -------------------- Wavefunction = CCSD Number of irreps = 2 Number of MOs = 217 Number of active MOs = 217 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 114 0 12 0 102 0 App 103 0 9 0 94 0 Transforming integrals... IWL integrals will be deleted. (OO|OO)... 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. (OO|OV)... Starting second half-transformation. Two-electron integral transformation complete. (OO|VV)... Starting second half-transformation. Two-electron integral transformation complete. (OV|OO)... Starting first half-transformation. Sorting half-transformed integrals. First half integral transformation complete. Starting second half-transformation. Two-electron integral transformation complete. (OV|OV)... Starting second half-transformation. Two-electron integral transformation complete. (OV|VV)... Starting second half-transformation. Two-electron integral transformation complete. (VV|OO)... Starting first half-transformation. Sorting half-transformed integrals. First half integral transformation complete. Starting second half-transformation. Two-electron integral transformation complete. (VV|OV)... Starting second half-transformation. Two-electron integral transformation complete. (VV|VV)... Starting second half-transformation. Two-electron integral transformation complete. Frozen core energy = 0.00000000000000 Size of irrep 0 of integrals: 370.178 (MW) / 2961.421 (MB) Size of irrep 1 of integrals: 367.719 (MW) / 2941.752 (MB) Total: 737.897 (MW) / 5903.173 (MB) Size of irrep 0 of integrals: 39.827 (MW) / 318.614 (MB) Size of irrep 1 of integrals: 39.234 (MW) / 313.873 (MB) Total: 79.061 (MW) / 632.487 (MB) Size of irrep 0 of tijab amplitudes: 4.329 (MW) / 34.632 (MB) Size of irrep 1 of tijab amplitudes: 4.142 (MW) / 33.136 (MB) Total: 8.471 (MW) / 67.768 (MB) Nuclear Rep. energy = 204.22861208381283 SCF energy = -264.58106361450473 One-electron energy = -759.76614674476230 Two-electron energy = 290.95647104644456 Reference energy = -264.58106361450490 *** tstop() called on node21 at Tue May 2 13:23:53 2023 Module time: user time = 426.81 seconds = 7.11 minutes system time = 63.85 seconds = 1.06 minutes total time = 102 seconds = 1.70 minutes Total time: user time = 14714.21 seconds = 245.24 minutes system time = 1248.55 seconds = 20.81 minutes total time = 1489 seconds = 24.82 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 204.228612083812834 SCF energy (wfn) = -264.581063614504728 Reference energy (file100) = -264.581063614504899 Input parameters: ----------------- Wave function = CCSD Reference wfn = RHF Brueckner = No Memory (Mbytes) = 120000.0 Maxiter = 2000 R_Convergence = 1.0e-07 E_Convergence = 1.0e-08 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 28 # Amps to Print = 10 Print MP2 Amps? = No Analyze T2 Amps = No Print Pair Ener = No Local CC = No SCS-MP2 = False SCSN-MP2 = False SCS-CCSD = False MP2 correlation energy -1.2003836004279882 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -1.200383600427988 0.000e+00 0.000000 0.000000 0.000000 0.210029 1 -1.120129176399573 1.593e-01 0.015218 0.047288 0.047288 0.184771 2 -1.169217859429982 7.644e-02 0.014768 0.046685 0.046685 0.205000 3 -1.183093327637289 3.019e-02 0.018880 0.063122 0.063122 0.215762 4 -1.182921408953024 1.133e-02 0.020070 0.067880 0.067880 0.218905 5 -1.183025511779378 6.042e-03 0.020862 0.072110 0.072110 0.220368 6 -1.183272912883160 2.415e-03 0.021158 0.073709 0.073709 0.220719 7 -1.183245578337097 1.139e-03 0.021256 0.074375 0.074375 0.220655 8 -1.183218171030728 3.829e-04 0.021276 0.074529 0.074529 0.220623 9 -1.183237631512082 1.649e-04 0.021288 0.074603 0.074603 0.220627 10 -1.183226829664936 8.381e-05 0.021290 0.074623 0.074623 0.220620 11 -1.183228777614232 3.691e-05 0.021290 0.074624 0.074624 0.220621 12 -1.183226336544968 2.060e-05 0.021290 0.074628 0.074628 0.220619 13 -1.183226366757573 9.623e-06 0.021290 0.074626 0.074626 0.220619 14 -1.183226356345030 4.332e-06 0.021289 0.074627 0.074627 0.220619 15 -1.183226291298533 2.580e-06 0.021289 0.074626 0.074626 0.220619 16 -1.183226348287804 1.081e-06 0.021289 0.074626 0.074626 0.220619 17 -1.183226326799540 6.056e-07 0.021289 0.074625 0.074625 0.220619 18 -1.183226323222864 2.808e-07 0.021289 0.074625 0.074625 0.220619 19 -1.183226319746410 1.693e-07 0.021289 0.074625 0.074625 0.220619 20 -1.183226315708603 1.370e-07 0.021289 0.074625 0.074625 0.220619 21 -1.183226314339815 1.252e-07 0.021289 0.074625 0.074625 0.220619 22 -1.183226314388844 1.236e-07 0.021289 0.074625 0.074625 0.220619 23 -1.183226314442469 1.236e-07 0.021289 0.074625 0.074625 0.220619 24 -1.183226313979335 1.235e-07 0.021289 0.074625 0.074625 0.220619 25 -1.183226312698640 1.215e-07 0.021289 0.074625 0.074625 0.220619 26 -1.183226314405442 1.178e-07 0.021289 0.074625 0.074625 0.220619 27 -1.183226313077289 1.121e-07 0.021289 0.074625 0.074625 0.220619 28 -1.183226312592151 1.044e-07 0.021289 0.074625 0.074625 0.220619 29 -1.183226314803885 8.621e-08 0.021289 0.074625 0.074625 0.220619 Iterations converged. Largest TIA Amplitudes: 10 2 -0.0450062145 11 0 0.0417567846 11 1 -0.0417021602 19 103 0.0372546111 10 5 0.0341031833 18 105 -0.0338378250 9 1 0.0307769506 11 4 0.0267245526 19 104 0.0257143065 8 5 -0.0242637154 Largest TIjAb Amplitudes: 19 19 0 0 -0.0572488264 11 11 102 102 -0.0489304236 18 18 2 2 -0.0457697453 11 11 0 0 -0.0457478843 10 10 2 2 -0.0450658113 11 11 1 1 -0.0450626543 19 19 103 103 -0.0445002190 19 19 102 102 -0.0407416365 9 9 103 103 -0.0377568703 20 20 102 102 -0.0371645507 SCF energy (wfn) = -264.581063614504728 Reference energy (file100) = -264.581063614504899 Opposite-spin MP2 correlation energy = -0.891949737150644 Same-spin MP2 correlation energy = -0.308433863277345 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -1.200383600427988 * MP2 total energy = -265.781447214932882 Opposite-spin CCSD correlation energy = -0.925942011878288 Same-spin CCSD correlation energy = -0.257284302925675 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -1.183226314803885 * CCSD total energy = -265.764289929308802 ************************** * * * CCHBAR * * * ************************** ************************** * CCLAMBDA * ************************** Nuclear Rep. energy (wfn) = 204.228612083812834 Reference (wfn) = 0 SCF energy (wfn) = -264.581063614504728 Reference energy (CC_INFO) = -264.581063614504899 CCSD energy (CC_INFO) = -1.183226314803885 Total CCSD energy (CC_INFO) = -265.764289929308802 Input parameters: ----------------- Maxiter = 2000 Convergence = 1.0e-07 Restart = No Cache Level = 2 Model III = No DIIS = Yes AO Basis = No ABCD = NEW Local CC = No Parameters for left-handed eigenvectors: Irr Root Ground-State? EOM energy R0 1 0 0 Yes 0.0000000000 1.0000000000 Labels for eigenvector 1: LIA 0 -1, Lia 0 -1, LIJAB 0 -1, Lijab 0 -1, LIjAb 0 -1, 2LIjAb - LIjbA 0 -1 Symmetry of left-hand state: Ap Symmetry of left-hand eigenvector: Ap Solving Lambda Equations ------------------------ Iter PseudoEnergy or Norm RMS ---- --------------------- -------- 0 -1.183309850825679 7.700e-08 1 -1.123790800464543 4.515e-02 2 -1.122520010469874 1.273e-02 3 -1.120019790584685 6.146e-03 4 -1.119952404788477 2.819e-03 5 -1.120085952140489 1.343e-03 6 -1.120025169280756 6.066e-04 7 -1.120030271785350 3.014e-04 8 -1.120034288132477 1.275e-04 9 -1.120034436462261 5.814e-05 10 -1.120035820403147 3.143e-05 11 -1.120034068879181 1.531e-05 12 -1.120034359315356 7.938e-06 13 -1.120034077457770 3.621e-06 14 -1.120034058012481 1.679e-06 15 -1.120034073629899 7.510e-07 16 -1.120034050695961 3.835e-07 17 -1.120034055994796 2.412e-07 18 -1.120034055172367 1.338e-07 19 -1.120034054977921 1.029e-07 20 -1.120034055478932 9.344e-08 Largest LIA Amplitudes: 11 0 0.0394819868 10 2 -0.0392568249 11 1 -0.0304737148 19 103 0.0266254417 10 5 0.0263594185 18 105 -0.0262459161 9 1 0.0229876403 8 5 -0.0203621336 11 4 0.0201291904 19 104 0.0192479811 Largest LIjAb Amplitudes: 19 19 0 0 -0.0528154595 11 11 102 102 -0.0442421558 18 18 2 2 -0.0423483945 10 10 2 2 -0.0408797458 11 11 0 0 -0.0406150456 11 11 1 1 -0.0394464386 19 19 103 103 -0.0392103065 19 19 102 102 -0.0362477471 9 9 103 103 -0.0357697784 20 20 102 102 -0.0336027821 Iterations converged. Overlap = 0.53814353157 ************************** * * * CCDENSITY * * * ************************** Input parameters: ----------------- Wave function = CCSD Reference wfn = RHF Dertype = 1 Tolerance = 1.0e-14 Cache Level = 2 AO Basis = No OPDM Only = No Relax OPDM = Yes Compute Xi = No Use Zeta = No Xi connected = Yes Compute NO = No Nuclear Rep. energy (wfn) = 204.228612083812834 SCF energy (wfn) = -264.581063614504728 Reference energy (file100) = -264.581063614504899 CCSD energy (CC_INFO) = -1.183226314803885 Total CCSD energy (CC_INFO) = -265.764289929308802 Number of States = 1 Ground? State EOM Energy R0 Yes 0 Ap 0.0000000000 1.00000000 Virial Theorem Data: -------------------- Kinetic energy (ref) = 264.219190057291655 Kinetic energy (corr) = 1.552032127482837 Kinetic energy (total) = 265.771222184774501 -V/T (ref) = 2.001369596043099 -V/T (corr) = 1.762372307796811 -V/T (total) = 1.999973916455632 Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z ------------ ----------------- ----------------- ----------------- C -2.534293356134 0.000021731949 1.296538022156 C -0.686594440094 0.000003562217 -2.764434843310 C 2.847788047494 -0.000020501004 0.000000000000 C 1.796993772481 -0.000015043665 2.201653195353 C -2.534293356134 0.000021731949 -1.296538022156 C -0.686594440094 0.000003562217 2.764434843310 C 1.796993772481 -0.000015043665 -2.201653195353 Presorting MO-basis TPDM. Sorting File: MO TPDM (AA|AA) nbuckets = 1 Starting first half-transformation. Sorting half-transformed TPDM. First half integral transformation complete. -Total gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.005021111245 -0.000000200163 -0.026729206688 2 0.019564635639 0.000000227058 0.000283214039 3 -0.000366700572 -0.000000232828 0.000000000000 4 -0.014360174111 0.000000089521 0.005548859672 5 -0.005021111245 -0.000000200163 0.026729206688 6 0.019564635639 0.000000227058 -0.000283214039 7 -0.014360174111 0.000000089521 -0.005548859672 ----------------------------------------- OPTKING 2.0: for geometry optimizations - R.A. King, Bethel University ----------------------------------------- Previous internal coordinate definitions found. ---Fragment 1 Geometry and Gradient--- C -2.5342933561 0.0000217319 1.2965380222 C -0.6865944401 0.0000035622 -2.7644348433 C 2.8477880475 -0.0000205010 0.0000000000 C 1.7969937725 -0.0000150437 2.2016531954 C -2.5342933561 0.0000217319 -1.2965380222 C -0.6865944401 0.0000035622 2.7644348433 C 1.7969937725 -0.0000150437 -2.2016531954 -0.0050211112 -0.0000002002 -0.0267292067 0.0195646356 0.0000002271 0.0002832140 -0.0003667006 -0.0000002328 0.0000000000 -0.0143601741 0.0000000895 0.0055488597 -0.0050211112 -0.0000002002 0.0267292067 0.0195646356 0.0000002271 -0.0002832140 -0.0143601741 0.0000000895 -0.0055488597 ---Fragment 1 Intrafragment Coordinates--- - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,5) = 2.593076 1.372197 R(1,6) = 2.359812 1.248759 R(2,5) = 2.359812 1.248759 R(2,7) = 2.546553 1.347578 R(3,4) = 2.439558 1.290959 R(3,7) = 2.439558 1.290959 R(4,6) = 2.546553 1.347578 B(1,5,2) = 2.242141 128.465241 B(1,6,4) = 2.247411 128.767137 B(2,7,3) = 2.238936 128.281603 B(3,4,6) = 2.238936 128.281603 B(4,3,7) = 2.250987 128.972037 B(5,1,6) = 2.242141 128.465241 B(5,2,7) = 2.247411 128.767137 D(1,5,2,7) = -0.000000 -0.000000 D(1,6,4,3) = -0.000000 -0.000000 D(2,5,1,6) = -0.000000 -0.000000 D(2,7,3,4) = 0.000000 0.000000 D(3,7,2,5) = 0.000000 0.000000 D(4,6,1,5) = 0.000000 0.000000 D(6,4,3,7) = -0.000000 -0.000000 Current energy : -265.7642899293 Energy change for the previous step: Projected : -0.0585092301 Actual : -0.0371014478 Performing BFGS update. Previous computed or guess Hessian on step 1. Steps to be used in Hessian update: 1 Taking RFO optimization step. Going to follow RFO solution 1. Using RFO vector 1. Norm of target step-size 0.06631 Projected energy change by RFO approximation: -0.0021485582 Back-transformation to cartesian coordinates... Successfully converged to displaced geometry. --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- --------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ 1 R(1,5) = 1.372197 0.187516 0.023847 1.396044 2 R(1,6) = 1.248759 -0.052730 -0.008917 1.239841 3 R(2,5) = 1.248759 -0.052730 -0.008917 1.239841 4 R(2,7) = 1.347578 0.124599 0.015263 1.362841 5 R(3,4) = 1.290959 -0.008992 -0.002770 1.288189 6 R(3,7) = 1.290959 -0.008992 -0.002770 1.288189 7 R(4,6) = 1.347578 0.124599 0.015263 1.362841 8 B(1,5,2) = 128.465241 -0.000056 -0.066593 128.398648 9 B(1,6,4) = 128.767137 -0.000059 -0.155171 128.611966 10 B(2,7,3) = 128.281603 0.000122 0.300919 128.582523 11 B(3,4,6) = 128.281603 0.000122 0.300919 128.582523 12 B(4,3,7) = 128.972037 -0.000013 -0.158310 128.813727 13 B(5,1,6) = 128.465241 -0.000056 -0.066593 128.398648 14 B(5,2,7) = 128.767137 -0.000059 -0.155171 128.611966 15 D(1,5,2,7) = 0.000000 -0.000000 -0.000943 -0.000943 16 D(1,6,4,3) = 0.000000 -0.000000 0.000000 0.000000 17 D(2,5,1,6) = 0.000000 0.000000 0.000000 0.000000 18 D(2,7,3,4) = 0.000000 0.000000 0.000923 0.000923 19 D(3,7,2,5) = 0.000000 0.000000 0.000000 0.000000 20 D(4,6,1,5) = 0.000000 0.000000 0.000943 0.000943 21 D(6,4,3,7) = 0.000000 -0.000000 -0.000923 -0.000923 --------------------------------------------------------------------------- Successfully symmetrized geometry. ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). --------------------------------------------------------------------------------------------- Step Total Energy Delta E MAX Force RMS Force MAX Disp RMS Disp --------------------------------------------------------------------------------------------- Convergence Criteria 1.00e-06 * 3.00e-04 * o 1.20e-03 * o --------------------------------------------------------------------------------------------- 2 -265.76428993 -3.71e-02 2.28e-02 7.13e-03 o 4.51e-02 1.45e-02 o ~ --------------------------------------------------------------------------------------------- Writing optimization data to binary file. Structure for next step: Cartesian Geometry (in Angstrom) C -1.3426774813 0.0000149357 0.6980220291 C -0.3710037412 -0.0000028090 -1.4681238062 C 1.5134334039 -0.0000051693 0.0000000000 C 0.9569645206 -0.0000095420 1.1617972790 C -1.3426774813 0.0000149357 -0.6980220291 C -0.3710037412 -0.0000028090 1.4681238062 C 0.9569645206 -0.0000095420 -1.1617972790 -------------------------- OPTKING Finished Execution -------------------------- Structure for next step: Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: C -1.342677486597 0.000014935693 0.698022031836 C -0.371003742683 -0.000002809048 -1.468123811959 C 1.513433409813 -0.000005169306 0.000000000000 C 0.956964524373 -0.000009541991 1.161797283606 C -1.342677486597 0.000014935693 -0.698022031836 C -0.371003742683 -0.000002809048 1.468123811959 C 0.956964524373 -0.000009541991 -1.161797283606 Scratch directory: /home/tmp/ Scratch directory: /home/tmp/ gradient() will perform analytic gradient computation. *** tstart() called on node21 *** at Tue May 2 13:42:33 2023 => Loading Basis Set <= Name: DEF2-TZVP Role: ORBITAL Keyword: BASIS atoms 1-7 entry C line 123 file /home/smmacg1/psi4/objdir/stage/share/psi4/basis/def2-tzvp.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 28 Threads, 114440 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.342677486597 0.000014935693 0.698022031836 12.000000000000 C -0.371003742683 -0.000002809048 -1.468123811959 12.000000000000 C 1.513433409813 -0.000005169306 0.000000000000 12.000000000000 C 0.956964524373 -0.000009541991 1.161797283606 12.000000000000 C -1.342677486597 0.000014935693 -0.698022031836 12.000000000000 C -0.371003742683 -0.000002809048 1.468123811959 12.000000000000 C 0.956964524373 -0.000009541991 -1.161797283606 12.000000000000 Running in cs symmetry. Rotational constants: A = 0.17593 B = 0.17554 C = 0.08787 [cm^-1] Rotational constants: A = 5274.39233 B = 5262.45959 C = 2634.20960 [MHz] Nuclear repulsion = 203.609439555179677 Charge = 0 Multiplicity = 1 Electrons = 42 Nalpha = 21 Nbeta = 21 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-10 Density threshold = 1.00e-10 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DEF2-TZVP Blend: DEF2-TZVP Number of shells: 77 Number of basis functions: 217 Number of Cartesian functions: 252 Spherical Harmonics?: true Max angular momentum: 3 => Loading Basis Set <= Name: DEF2-TZVP Role: ORBITAL Keyword: BASIS atoms 1-7 entry C line 123 file /home/smmacg1/psi4/objdir/stage/share/psi4/basis/def2-tzvp.gbs Reading orbitals from file /home/tmp/C--7.default.2989.180.npy, no projection. ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 7 Number of AO shells: 77 Number of primitives: 140 Number of atomic orbitals: 252 Number of basis functions: 217 Integral cutoff 1.00e-12 Number of threads: 28 Performing in-core PK Using 559488062 doubles for integral storage. We computed 7445374 shell quartets total. Whereas there are 4510506 unique shell quartets. 65.07 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 85830 Schwarz Cutoff: 1E-12 OpenMP threads: 28 Minimum eigenvalue in the overlap matrix is 3.4826863127E-05. Reciprocal condition number of the overlap matrix is 4.3629089502E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 114 114 12 12 12 0 A" 103 103 9 9 9 0 ------------------------------------------------------- Total 217 217 21 21 21 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter 0: -264.56881154474394 -2.64569e+02 6.38458e-04 @RHF iter 1: -264.58340522409566 -1.45937e-02 5.88433e-05 DIIS @RHF iter 2: -264.58352192231712 -1.16698e-04 3.97051e-05 DIIS @RHF iter 3: -264.58355639004219 -3.44677e-05 2.15171e-05 DIIS @RHF iter 4: -264.58358065796403 -2.42679e-05 1.18218e-05 DIIS @RHF iter 5: -264.58358953661610 -8.87865e-06 5.43081e-06 DIIS @RHF iter 6: -264.58359167323130 -2.13662e-06 1.62786e-06 DIIS @RHF iter 7: -264.58359190121598 -2.27985e-07 6.44162e-07 DIIS @RHF iter 8: -264.58359193695941 -3.57434e-08 2.70275e-07 DIIS @RHF iter 9: -264.58359194210249 -5.14308e-09 1.16254e-07 DIIS @RHF iter 10: -264.58359194307144 -9.68953e-10 4.24992e-08 DIIS @RHF iter 11: -264.58359194319263 -1.21190e-10 2.50464e-08 DIIS @RHF iter 12: -264.58359194321883 -2.62048e-11 1.08828e-08 DIIS @RHF iter 13: -264.58359194322975 -1.09139e-11 3.24871e-09 DIIS @RHF iter 14: -264.58359194323066 -9.09495e-13 1.77696e-09 DIIS @RHF iter 15: -264.58359194323134 -6.82121e-13 1.68572e-09 DIIS @RHF iter 16: -264.58359194323123 1.13687e-13 1.65677e-09 DIIS @RHF iter 17: -264.58359194323111 1.13687e-13 1.66084e-09 DIIS @RHF iter 18: -264.58359194323054 5.68434e-13 1.63001e-09 DIIS @RHF iter 19: -264.58359194322730 3.24007e-12 1.47992e-09 DIIS @RHF iter 20: -264.58359194322475 2.55795e-12 1.30296e-09 DIIS @RHF iter 21: -264.58359194322122 3.52429e-12 1.02491e-09 DIIS @RHF iter 22: -264.58359194321912 2.10321e-12 5.73025e-10 DIIS @RHF iter 23: -264.58359194321912 0.00000e+00 3.15860e-10 DIIS @RHF iter 24: -264.58359194321901 1.13687e-13 1.17349e-10 DIIS @RHF iter 25: -264.58359194321923 -2.27374e-13 3.61076e-11 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -11.321696 1App -11.318655 2Ap -11.318645 3Ap -11.307651 2App -11.306619 3App -11.293560 4Ap -11.293480 5Ap -1.206680 6Ap -1.088030 4App -1.087717 5App -0.906028 7Ap -0.863416 6App -0.732672 8Ap -0.732164 9Ap -0.585952 10Ap -0.564753 11Ap -0.462426 7App -0.462290 8App -0.407727 12Ap -0.407702 9App -0.246049 Virtual: 10App 0.016012 13Ap 0.031654 11App 0.047173 14Ap 0.053493 15Ap 0.064883 16Ap 0.215935 12App 0.255226 17Ap 0.255434 13App 0.292069 18Ap 0.292992 19Ap 0.307529 20Ap 0.326489 14App 0.326714 15App 0.335325 21Ap 0.338781 22Ap 0.349212 16App 0.351813 23Ap 0.352107 24Ap 0.387960 17App 0.387988 18App 0.421936 19App 0.430126 20App 0.432283 25Ap 0.434101 26Ap 0.443127 27Ap 0.455921 21App 0.512567 28Ap 0.515827 22App 0.550299 29Ap 0.551813 23App 0.603984 30Ap 0.604215 31Ap 0.608622 24App 0.634689 25App 0.640747 32Ap 0.645392 33Ap 0.702299 34Ap 0.716450 26App 0.718843 27App 0.796605 35Ap 0.802550 28App 0.851372 36Ap 0.858590 37Ap 0.881827 29App 0.882086 38Ap 0.943448 30App 0.946759 39Ap 1.067761 31App 1.087563 40Ap 1.087680 32App 1.134409 41Ap 1.177754 33App 1.187582 34App 1.192210 42Ap 1.199287 35App 1.233098 43Ap 1.253046 44Ap 1.287379 45Ap 1.293927 36App 1.296503 37App 1.303982 38App 1.307243 46Ap 1.309909 39App 1.391176 47Ap 1.398332 40App 1.457054 48Ap 1.459762 41App 1.588360 49Ap 1.599546 50Ap 1.607982 51Ap 1.652933 42App 1.656691 52Ap 1.658186 43App 1.667598 53Ap 1.734230 44App 1.737393 54Ap 1.737490 45App 1.743194 55Ap 1.766105 46App 1.771698 56Ap 1.799880 57Ap 1.813112 58Ap 1.870432 47App 1.872204 48App 1.902098 49App 2.025304 59Ap 2.026124 50App 2.032305 51App 2.131843 60Ap 2.136382 61Ap 2.159602 52App 2.164341 62Ap 2.164605 53App 2.224131 63Ap 2.336140 54App 2.399924 55App 2.522276 64Ap 2.561902 65Ap 2.567450 66Ap 2.596595 67Ap 2.603670 56App 2.612492 57App 2.682233 58App 2.684197 68Ap 2.685543 69Ap 2.686823 59App 2.718464 70Ap 2.724062 60App 2.724652 71Ap 2.724697 61App 2.821885 72Ap 2.825371 73Ap 2.885340 74Ap 2.888730 62App 2.898461 75Ap 3.007061 63App 3.086731 64App 3.102437 76Ap 3.106661 77Ap 3.109830 78Ap 3.132490 65App 3.133586 66App 3.140432 79Ap 3.151099 67App 3.194961 80Ap 3.211657 68App 3.211832 81Ap 3.221161 69App 3.246324 82Ap 3.246609 83Ap 3.252395 84Ap 3.276940 70App 3.299287 71App 3.390768 85Ap 3.411856 72App 3.482895 86Ap 3.486041 87Ap 3.522629 73App 3.528120 74App 3.531344 88Ap 3.541660 89Ap 3.549432 75App 3.549671 76App 3.609725 90Ap 3.619088 77App 3.717315 91Ap 3.717559 78App 3.815597 92Ap 3.867396 79App 3.872521 80App 3.888505 93Ap 3.995349 81App 4.006196 82App 4.013559 94Ap 4.017163 83App 4.080204 95Ap 4.084655 84App 4.119001 96Ap 4.134153 85App 4.189678 97Ap 4.197693 98Ap 4.494202 99Ap 4.549782 86App 4.553795 87App 4.606219 100Ap 4.626351 88App 4.678192 89App 4.708945 101Ap 4.722873 102Ap 4.733704 90App 4.767133 103Ap 4.779793 91App 4.822912 104Ap 4.842364 92App 4.952559 105Ap 4.952593 106Ap 5.101897 93App 5.105678 94App 5.130582 107Ap 5.209553 95App 5.253251 96App 5.259239 108Ap 5.447463 109Ap 5.459120 97App 5.497476 98App 5.563161 99App 5.814319 110Ap 5.815577 100App 5.985722 111Ap 22.480812 101App 23.346251 112Ap 23.460996 102App 23.737988 113Ap 23.942731 114Ap 24.163230 103App 24.225939 Final Occupation by Irrep: Ap App DOCC [ 12, 9 ] @RHF Final Energy: -264.58359194321923 => Energetics <= Nuclear Repulsion Energy = 203.6094395551796765 One-Electron Energy = -758.5582430961808313 Two-Electron Energy = 290.3652115977818653 Total Energy = -264.5835919432192327 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: 0.0000 Y: -0.0000 Z: 0.0000 Electronic Dipole Moment: [e a0] X: -0.0845 Y: -0.0000 Z: 0.0000 Dipole Moment: [e a0] X: -0.0845 Y: -0.0000 Z: 0.0000 Total: 0.0845 Dipole Moment: [D] X: -0.2148 Y: -0.0001 Z: 0.0000 Total: 0.2148 *** tstop() called on node21 at Tue May 2 13:43:03 2023 Module time: user time = 271.05 seconds = 4.52 minutes system time = 6.13 seconds = 0.10 minutes total time = 30 seconds = 0.50 minutes Total time: user time = 26978.40 seconds = 449.64 minutes system time = 2204.21 seconds = 36.74 minutes total time = 2639 seconds = 43.98 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 28 Number of atoms: 7 Number of AO shells: 77 Number of SO shells: 44 Number of primitives: 140 Number of atomic orbitals: 252 Number of basis functions: 217 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 114 103 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 132787196 non-zero two-electron integrals. Stored in file 33. *** tstart() called on node21 *** at Tue May 2 13:43:20 2023 Wfn Parameters: -------------------- Wavefunction = CCSD Number of irreps = 2 Number of MOs = 217 Number of active MOs = 217 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 114 0 12 0 102 0 App 103 0 9 0 94 0 Transforming integrals... IWL integrals will be deleted. (OO|OO)... 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. (OO|OV)... Starting second half-transformation. Two-electron integral transformation complete. (OO|VV)... Starting second half-transformation. Two-electron integral transformation complete. (OV|OO)... Starting first half-transformation. Sorting half-transformed integrals. First half integral transformation complete. Starting second half-transformation. Two-electron integral transformation complete. (OV|OV)... Starting second half-transformation. Two-electron integral transformation complete. (OV|VV)... Starting second half-transformation. Two-electron integral transformation complete. (VV|OO)... Starting first half-transformation. Sorting half-transformed integrals. First half integral transformation complete. Starting second half-transformation. Two-electron integral transformation complete. (VV|OV)... Starting second half-transformation. Two-electron integral transformation complete. (VV|VV)... Starting second half-transformation. Two-electron integral transformation complete. Frozen core energy = 0.00000000000000 Size of irrep 0 of integrals: 370.178 (MW) / 2961.421 (MB) Size of irrep 1 of integrals: 367.719 (MW) / 2941.752 (MB) Total: 737.897 (MW) / 5903.173 (MB) Size of irrep 0 of integrals: 39.827 (MW) / 318.614 (MB) Size of irrep 1 of integrals: 39.234 (MW) / 313.873 (MB) Total: 79.061 (MW) / 632.487 (MB) Size of irrep 0 of tijab amplitudes: 4.329 (MW) / 34.632 (MB) Size of irrep 1 of tijab amplitudes: 4.142 (MW) / 33.136 (MB) Total: 8.471 (MW) / 67.768 (MB) Nuclear Rep. energy = 203.60943955517968 SCF energy = -264.58359194321923 One-electron energy = -758.55824309412390 Two-electron energy = 290.36521159572538 Reference energy = -264.58359194321883 *** tstop() called on node21 at Tue May 2 13:44:59 2023 Module time: user time = 436.75 seconds = 7.28 minutes system time = 66.88 seconds = 1.11 minutes total time = 99 seconds = 1.65 minutes Total time: user time = 27427.76 seconds = 457.13 minutes system time = 2276.10 seconds = 37.93 minutes total time = 2755 seconds = 45.92 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 203.609439555179677 SCF energy (wfn) = -264.583591943219233 Reference energy (file100) = -264.583591943218835 Input parameters: ----------------- Wave function = CCSD Reference wfn = RHF Brueckner = No Memory (Mbytes) = 120000.0 Maxiter = 2000 R_Convergence = 1.0e-07 E_Convergence = 1.0e-08 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 28 # Amps to Print = 10 Print MP2 Amps? = No Analyze T2 Amps = No Print Pair Ener = No Local CC = No SCS-MP2 = False SCSN-MP2 = False SCS-CCSD = False MP2 correlation energy -1.1961508506941272 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -1.196150850694127 0.000e+00 0.000000 0.000000 0.000000 0.208805 1 -1.119619995175713 1.575e-01 0.015408 0.049604 0.049604 0.185112 2 -1.167839141672174 7.489e-02 0.015026 0.048984 0.048984 0.205099 3 -1.181761065239725 3.070e-02 0.019309 0.066576 0.066576 0.215770 4 -1.181594669769088 1.152e-02 0.020558 0.071637 0.071637 0.218992 5 -1.181693242374040 6.179e-03 0.021390 0.076041 0.076041 0.220494 6 -1.181949778908479 2.430e-03 0.021704 0.077762 0.077762 0.220861 7 -1.181918040563923 1.133e-03 0.021800 0.078395 0.078395 0.220792 8 -1.181889752433571 3.854e-04 0.021821 0.078554 0.078554 0.220760 9 -1.181908753783391 1.699e-04 0.021833 0.078625 0.078625 0.220764 10 -1.181897948147372 8.698e-05 0.021835 0.078643 0.078643 0.220757 11 -1.181899807638688 3.975e-05 0.021834 0.078643 0.078643 0.220758 12 -1.181897219965814 2.196e-05 0.021834 0.078647 0.078647 0.220756 13 -1.181897215339017 1.055e-05 0.021833 0.078644 0.078644 0.220756 14 -1.181897215364758 4.606e-06 0.021833 0.078644 0.078644 0.220756 15 -1.181897138041555 2.846e-06 0.021833 0.078643 0.078643 0.220756 16 -1.181897191593374 1.351e-06 0.021833 0.078643 0.078643 0.220756 17 -1.181897172324138 9.921e-07 0.021833 0.078643 0.078643 0.220756 18 -1.181897166413461 8.394e-07 0.021833 0.078643 0.078643 0.220756 19 -1.181897163897828 8.188e-07 0.021833 0.078643 0.078643 0.220756 20 -1.181897166082082 8.220e-07 0.021833 0.078643 0.078643 0.220756 21 -1.181897165428436 8.160e-07 0.021833 0.078643 0.078643 0.220756 22 -1.181897158597094 7.860e-07 0.021833 0.078643 0.078643 0.220756 23 -1.181897160970658 7.442e-07 0.021833 0.078643 0.078643 0.220756 24 -1.181897151295280 6.931e-07 0.021833 0.078643 0.078643 0.220756 25 -1.181897144261764 6.368e-07 0.021833 0.078643 0.078643 0.220756 26 -1.181897160374882 5.650e-07 0.021833 0.078643 0.078643 0.220756 27 -1.181897153361208 4.324e-07 0.021833 0.078643 0.078643 0.220756 28 -1.181897151704591 2.546e-07 0.021833 0.078643 0.078643 0.220756 29 -1.181897158555617 1.256e-07 0.021833 0.078643 0.078643 0.220756 30 -1.181897155666427 5.370e-08 0.021833 0.078643 0.078643 0.220756 Iterations converged. Largest TIA Amplitudes: 11 1 -0.0470344067 10 2 -0.0448195753 11 0 0.0417260866 19 103 0.0401017519 18 105 -0.0332379661 10 5 0.0332351251 9 1 0.0332213132 11 4 0.0268168692 19 104 0.0256616822 8 5 -0.0248589428 Largest TIjAb Amplitudes: 19 19 0 0 -0.0595972304 11 11 102 102 -0.0493563286 11 11 1 1 -0.0483641039 19 19 103 103 -0.0466388526 18 18 2 2 -0.0449940881 10 10 2 2 -0.0440589174 11 11 0 0 -0.0419929790 19 19 102 102 -0.0390094932 20 20 102 102 -0.0384829601 9 9 103 103 -0.0381590768 SCF energy (wfn) = -264.583591943219233 Reference energy (file100) = -264.583591943218835 Opposite-spin MP2 correlation energy = -0.890003562553730 Same-spin MP2 correlation energy = -0.306147288140397 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -1.196150850694127 * MP2 total energy = -265.779742793912988 Opposite-spin CCSD correlation energy = -0.925822589933543 Same-spin CCSD correlation energy = -0.256074565732901 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -1.181897155666427 * CCSD total energy = -265.765489098885269 ************************** * * * CCHBAR * * * ************************** ************************** * CCLAMBDA * ************************** Nuclear Rep. energy (wfn) = 203.609439555179677 Reference (wfn) = 0 SCF energy (wfn) = -264.583591943219233 Reference energy (CC_INFO) = -264.583591943218835 CCSD energy (CC_INFO) = -1.181897155666427 Total CCSD energy (CC_INFO) = -265.765489098885269 Input parameters: ----------------- Maxiter = 2000 Convergence = 1.0e-07 Restart = No Cache Level = 2 Model III = No DIIS = Yes AO Basis = No ABCD = NEW Local CC = No Parameters for left-handed eigenvectors: Irr Root Ground-State? EOM energy R0 1 0 0 Yes 0.0000000000 1.0000000000 Labels for eigenvector 1: LIA 0 -1, Lia 0 -1, LIJAB 0 -1, Lijab 0 -1, LIjAb 0 -1, 2LIjAb - LIjbA 0 -1 Symmetry of left-hand state: Ap Symmetry of left-hand eigenvector: Ap Solving Lambda Equations ------------------------ Iter PseudoEnergy or Norm RMS ---- --------------------- -------- 0 -1.181941277041902 9.344e-08 1 -1.122472544565271 4.532e-02 2 -1.121054594546252 1.291e-02 3 -1.118550623083756 6.331e-03 4 -1.118497124299716 2.940e-03 5 -1.118631984716385 1.415e-03 6 -1.118568691170003 6.233e-04 7 -1.118575042698036 3.070e-04 8 -1.118579161164095 1.263e-04 9 -1.118579357713804 5.893e-05 10 -1.118580783414278 3.202e-05 11 -1.118579004593567 1.583e-05 12 -1.118579309150930 8.393e-06 13 -1.118579016151356 3.817e-06 14 -1.118579002250586 1.784e-06 15 -1.118579015055641 8.760e-07 16 -1.118578991070594 5.547e-07 17 -1.118578995849099 4.551e-07 18 -1.118578994700579 4.098e-07 19 -1.118578994804388 4.074e-07 20 -1.118578993987636 4.101e-07 21 -1.118578997828063 4.025e-07 22 -1.118578993359451 3.625e-07 23 -1.118578994290450 3.193e-07 24 -1.118578994277315 3.016e-07 25 -1.118578993568451 2.826e-07 26 -1.118578997284385 2.451e-07 27 -1.118578994641607 1.869e-07 28 -1.118578995204968 1.167e-07 29 -1.118578994963829 6.124e-08 Largest LIA Amplitudes: 10 2 -0.0395931141 11 0 0.0388051525 11 1 -0.0342628572 19 103 0.0282862744 18 105 -0.0261105539 10 5 0.0260359322 9 1 0.0242179797 8 5 -0.0210653895 11 4 0.0201777660 19 104 0.0192150195 Largest LIjAb Amplitudes: 19 19 0 0 -0.0551428233 11 11 102 102 -0.0445609952 11 11 1 1 -0.0422702899 18 18 2 2 -0.0416993393 19 19 103 103 -0.0409888200 10 10 2 2 -0.0399951929 11 11 0 0 -0.0373167108 9 9 103 103 -0.0361180765 20 20 102 102 -0.0348516344 9 19 0 103 -0.0347940546 Iterations converged. Overlap = 0.53613777778 ************************** * * * CCDENSITY * * * ************************** Input parameters: ----------------- Wave function = CCSD Reference wfn = RHF Dertype = 1 Tolerance = 1.0e-14 Cache Level = 2 AO Basis = No OPDM Only = No Relax OPDM = Yes Compute Xi = No Use Zeta = No Xi connected = Yes Compute NO = No Nuclear Rep. energy (wfn) = 203.609439555179677 SCF energy (wfn) = -264.583591943219233 Reference energy (file100) = -264.583591943218835 CCSD energy (CC_INFO) = -1.181897155666427 Total CCSD energy (CC_INFO) = -265.765489098885269 Number of States = 1 Ground? State EOM Energy R0 Yes 0 Ap 0.0000000000 1.00000000 Virial Theorem Data: -------------------- Kinetic energy (ref) = 264.170789336980931 Kinetic energy (corr) = 1.550918040314690 Kinetic energy (total) = 265.721707377295616 -V/T (ref) = 2.001562635321165 -V/T (corr) = 1.762062936237826 -V/T (total) = 2.000164765317903 Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z ------------ ----------------- ----------------- ----------------- C -2.537292724485 0.000028224369 1.319070469705 C -0.701095465190 -0.000005308332 -2.774351922865 C 2.859974653664 -0.000009768573 0.000000000000 C 1.808400862844 -0.000018031750 2.195478679317 C -2.537292724485 0.000028224369 -1.319070469705 C -0.701095465190 -0.000005308332 2.774351922865 C 1.808400862844 -0.000018031750 -2.195478679317 Presorting MO-basis TPDM. Sorting File: MO TPDM (AA|AA) nbuckets = 1 Starting first half-transformation. Sorting half-transformed TPDM. First half integral transformation complete. -Total gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.002679768555 -0.000001370192 -0.002335492113 2 -0.000513996321 0.000002117592 0.004802184179 3 -0.003792587613 -0.000001025340 0.000000000000 4 -0.000269478426 -0.000000234734 0.001488033972 5 0.002679768555 -0.000001370192 0.002335492113 6 -0.000513996321 0.000002117592 -0.004802184179 7 -0.000269478426 -0.000000234734 -0.001488033972 ----------------------------------------- OPTKING 2.0: for geometry optimizations - R.A. King, Bethel University ----------------------------------------- Previous internal coordinate definitions found. ---Fragment 1 Geometry and Gradient--- C -2.5372927245 0.0000282244 1.3190704697 C -0.7010954652 -0.0000053083 -2.7743519229 C 2.8599746537 -0.0000097686 0.0000000000 C 1.8084008628 -0.0000180318 2.1954786793 C -2.5372927245 0.0000282244 -1.3190704697 C -0.7010954652 -0.0000053083 2.7743519229 C 1.8084008628 -0.0000180318 -2.1954786793 0.0026797686 -0.0000013702 -0.0023354921 -0.0005139963 0.0000021176 0.0048021842 -0.0037925876 -0.0000010253 0.0000000000 -0.0002694784 -0.0000002347 0.0014880340 0.0026797686 -0.0000013702 0.0023354921 -0.0005139963 0.0000021176 -0.0048021842 -0.0002694784 -0.0000002347 -0.0014880340 ---Fragment 1 Intrafragment Coordinates--- - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,5) = 2.638141 1.396044 R(1,6) = 2.342961 1.239841 R(2,5) = 2.342961 1.239841 R(2,7) = 2.575396 1.362841 R(3,4) = 2.434324 1.288189 R(3,7) = 2.434324 1.288189 R(4,6) = 2.575396 1.362841 B(1,5,2) = 2.240979 128.398648 B(1,6,4) = 2.244702 128.611966 B(2,7,3) = 2.244188 128.582523 B(3,4,6) = 2.244188 128.582523 B(4,3,7) = 2.248224 128.813727 B(5,1,6) = 2.240979 128.398648 B(5,2,7) = 2.244702 128.611966 D(1,5,2,7) = -0.000016 -0.000943 D(1,6,4,3) = -0.000000 -0.000000 D(2,5,1,6) = -0.000000 -0.000000 D(2,7,3,4) = 0.000016 0.000923 D(3,7,2,5) = 0.000000 0.000000 D(4,6,1,5) = 0.000016 0.000943 D(6,4,3,7) = -0.000016 -0.000923 Current energy : -265.7654890989 Energy change for the previous step: Projected : -0.0021485582 Actual : -0.0011991696 Performing BFGS update. Previous computed or guess Hessian on step 1. Steps to be used in Hessian update: 2 1 Taking RFO optimization step. Going to follow RFO solution 1. Using RFO vector 1. Norm of target step-size 0.02570 Projected energy change by RFO approximation: -0.0001149108 Back-transformation to cartesian coordinates... Successfully converged to displaced geometry. --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- --------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ 1 R(1,5) = 1.396044 0.042649 0.007146 1.403190 2 R(1,6) = 1.239841 0.031842 0.002836 1.242677 3 R(2,5) = 1.239841 0.031842 0.002836 1.242677 4 R(2,7) = 1.362841 0.021018 0.003347 1.366188 5 R(3,4) = 1.288189 0.010263 0.000386 1.288575 6 R(3,7) = 1.288189 0.010263 0.000386 1.288575 7 R(4,6) = 1.362841 0.021018 0.003347 1.366188 8 B(1,5,2) = 128.398648 -0.000008 0.048996 128.447643 9 B(1,6,4) = 128.611966 -0.000108 -0.366838 128.245128 10 B(2,7,3) = 128.582523 0.000171 0.554960 129.137483 11 B(3,4,6) = 128.582523 0.000171 0.554960 129.137483 12 B(4,3,7) = 128.813727 -0.000108 -0.474236 128.339490 13 B(5,1,6) = 128.398648 -0.000008 0.048996 128.447643 14 B(5,2,7) = 128.611966 -0.000108 -0.366838 128.245128 15 D(1,5,2,7) = -0.000943 -0.000000 -0.003587 -0.004529 16 D(1,6,4,3) = 0.000000 -0.000000 -0.002186 -0.002186 17 D(2,5,1,6) = 0.000000 -0.000000 0.000000 0.000000 18 D(2,7,3,4) = 0.000923 0.000000 0.002335 0.003259 19 D(3,7,2,5) = 0.000000 0.000000 0.002186 0.002186 20 D(4,6,1,5) = 0.000943 0.000000 0.003587 0.004529 21 D(6,4,3,7) = -0.000923 -0.000000 -0.002335 -0.003259 --------------------------------------------------------------------------- Successfully symmetrized geometry. ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). --------------------------------------------------------------------------------------------- Step Total Energy Delta E MAX Force RMS Force MAX Disp RMS Disp --------------------------------------------------------------------------------------------- Convergence Criteria 1.00e-06 * 3.00e-04 * o 1.20e-03 * o --------------------------------------------------------------------------------------------- 3 -265.76548910 -1.20e-03 5.18e-03 2.06e-03 o 1.35e-02 5.61e-03 o ~ --------------------------------------------------------------------------------------------- Writing optimization data to binary file. Structure for next step: Cartesian Geometry (in Angstrom) C -1.3451621115 0.0000299800 0.7015951508 C -0.3719264590 -0.0000243431 -1.4742907622 C 1.5190193240 0.0000161960 0.0000000000 C 0.9575789084 -0.0000137348 1.1598319109 C -1.3451621115 0.0000299800 -0.7015951508 C -0.3719264590 -0.0000243431 1.4742907622 C 0.9575789084 -0.0000137348 -1.1598319109 -------------------------- OPTKING Finished Execution -------------------------- Structure for next step: Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: C -1.345162116787 0.000029979984 0.701595153571 C -0.371926460415 -0.000024343126 -1.474290767987 C 1.519019330018 0.000016195951 0.000000000000 C 0.957578912193 -0.000013734833 1.159831915435 C -1.345162116787 0.000029979984 -0.701595153571 C -0.371926460415 -0.000024343126 1.474290767987 C 0.957578912193 -0.000013734833 -1.159831915435 Scratch directory: /home/tmp/ Scratch directory: /home/tmp/ gradient() will perform analytic gradient computation. *** tstart() called on node21 *** at Tue May 2 14:04:35 2023 => Loading Basis Set <= Name: DEF2-TZVP Role: ORBITAL Keyword: BASIS atoms 1-7 entry C line 123 file /home/smmacg1/psi4/objdir/stage/share/psi4/basis/def2-tzvp.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 28 Threads, 114440 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.345162116787 0.000029979984 0.701595153571 12.000000000000 C -0.371926460415 -0.000024343126 -1.474290767987 12.000000000000 C 1.519019330018 0.000016195951 0.000000000000 12.000000000000 C 0.957578912193 -0.000013734833 1.159831915435 12.000000000000 C -1.345162116787 0.000029979984 -0.701595153571 12.000000000000 C -0.371926460415 -0.000024343126 1.474290767987 12.000000000000 C 0.957578912193 -0.000013734833 -1.159831915435 12.000000000000 Running in cs symmetry. Rotational constants: A = 0.17512 B = 0.17479 C = 0.08748 [cm^-1] Rotational constants: A = 5249.95473 B = 5240.18430 C = 2622.53248 [MHz] Nuclear repulsion = 203.169680393152618 Charge = 0 Multiplicity = 1 Electrons = 42 Nalpha = 21 Nbeta = 21 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-10 Density threshold = 1.00e-10 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DEF2-TZVP Blend: DEF2-TZVP Number of shells: 77 Number of basis functions: 217 Number of Cartesian functions: 252 Spherical Harmonics?: true Max angular momentum: 3 => Loading Basis Set <= Name: DEF2-TZVP Role: ORBITAL Keyword: BASIS atoms 1-7 entry C line 123 file /home/smmacg1/psi4/objdir/stage/share/psi4/basis/def2-tzvp.gbs Reading orbitals from file /home/tmp/C--7.default.2989.180.npy, no projection. ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 7 Number of AO shells: 77 Number of primitives: 140 Number of atomic orbitals: 252 Number of basis functions: 217 Integral cutoff 1.00e-12 Number of threads: 28 Performing in-core PK Using 559488062 doubles for integral storage. We computed 7443676 shell quartets total. Whereas there are 4510506 unique shell quartets. 65.03 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 85830 Schwarz Cutoff: 1E-12 OpenMP threads: 28 Minimum eigenvalue in the overlap matrix is 3.5492171400E-05. Reciprocal condition number of the overlap matrix is 4.4557420132E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 114 114 12 12 12 0 A" 103 103 9 9 9 0 ------------------------------------------------------- Total 217 217 21 21 21 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter 0: -264.56822990143678 -2.64568e+02 1.71430e-04 @RHF iter 1: -264.58327437734295 -1.50445e-02 3.03255e-05 DIIS @RHF iter 2: -264.58329066836933 -1.62910e-05 2.41260e-05 DIIS @RHF iter 3: -264.58329872701063 -8.05864e-06 7.81966e-06 DIIS @RHF iter 4: -264.58330160577293 -2.87876e-06 5.63223e-06 DIIS @RHF iter 5: -264.58330335129563 -1.74552e-06 2.39194e-06 DIIS @RHF iter 6: -264.58330389150774 -5.40212e-07 1.08528e-06 DIIS @RHF iter 7: -264.58330394596481 -5.44571e-08 3.64643e-07 DIIS @RHF iter 8: -264.58330395571124 -9.74643e-09 1.30336e-07 DIIS @RHF iter 9: -264.58330395710090 -1.38965e-09 4.73188e-08 DIIS @RHF iter 10: -264.58330395728314 -1.82240e-10 2.17531e-08 DIIS @RHF iter 11: -264.58330395731201 -2.88765e-11 1.04319e-08 DIIS @RHF iter 12: -264.58330395732230 -1.02887e-11 4.08826e-09 DIIS @RHF iter 13: -264.58330395732457 -2.27374e-12 2.93169e-09 DIIS @RHF iter 14: -264.58330395732605 -1.47793e-12 2.44628e-09 DIIS @RHF iter 15: -264.58330395732793 -1.87583e-12 2.19455e-09 DIIS @RHF iter 16: -264.58330395732969 -1.76215e-12 2.02731e-09 DIIS @RHF iter 17: -264.58330395733066 -9.66338e-13 1.98109e-09 DIIS @RHF iter 18: -264.58330395733077 -1.13687e-13 1.98686e-09 DIIS @RHF iter 19: -264.58330395732969 1.08002e-12 1.95286e-09 DIIS @RHF iter 20: -264.58330395732349 6.19593e-12 1.71974e-09 DIIS @RHF iter 21: -264.58330395730911 1.43814e-11 1.03457e-09 DIIS @RHF iter 22: -264.58330395730519 3.92220e-12 4.94714e-10 DIIS @RHF iter 23: -264.58330395730428 9.09495e-13 2.07754e-10 DIIS @RHF iter 24: -264.58330395730451 -2.27374e-13 7.24429e-11 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -11.320892 1App -11.319508 2Ap -11.319501 3Ap -11.309663 2App -11.308674 3App -11.294896 4Ap -11.294810 5Ap -1.205001 6Ap -1.087252 4App -1.086854 5App -0.904961 7Ap -0.862611 6App -0.732153 8Ap -0.730505 9Ap -0.584836 10Ap -0.563641 11Ap -0.461992 7App -0.461810 8App -0.407962 12Ap -0.407826 9App -0.246924 Virtual: 10App 0.017036 13Ap 0.030146 11App 0.044836 14Ap 0.052902 15Ap 0.064509 16Ap 0.215967 12App 0.255445 17Ap 0.255654 13App 0.289884 18Ap 0.292349 19Ap 0.307501 20Ap 0.326160 14App 0.326233 15App 0.335111 21Ap 0.338475 22Ap 0.349054 16App 0.352070 23Ap 0.352411 24Ap 0.388142 17App 0.388169 18App 0.421768 19App 0.427956 20App 0.431693 25Ap 0.434286 26Ap 0.443097 27Ap 0.455584 21App 0.512321 28Ap 0.515568 22App 0.548994 29Ap 0.551223 23App 0.603145 30Ap 0.603518 31Ap 0.609053 24App 0.631117 25App 0.640411 32Ap 0.644617 33Ap 0.701994 34Ap 0.714647 26App 0.718389 27App 0.790423 35Ap 0.797701 28App 0.850937 36Ap 0.858898 37Ap 0.880275 29App 0.880452 38Ap 0.941435 30App 0.945689 39Ap 1.068360 31App 1.087544 40Ap 1.087708 32App 1.126514 41Ap 1.176123 33App 1.186965 34App 1.191832 42Ap 1.196185 35App 1.232923 43Ap 1.253254 44Ap 1.287426 45Ap 1.292510 36App 1.295058 37App 1.300795 38App 1.306998 46Ap 1.309732 39App 1.390373 47Ap 1.397167 40App 1.455192 48Ap 1.458662 41App 1.583130 49Ap 1.598785 50Ap 1.606383 51Ap 1.652066 42App 1.653683 52Ap 1.656688 43App 1.667630 53Ap 1.730894 44App 1.737722 54Ap 1.737844 45App 1.742702 55Ap 1.763193 46App 1.767399 56Ap 1.798583 57Ap 1.810598 58Ap 1.870054 47App 1.871083 48App 1.898172 49App 2.021563 59Ap 2.024017 50App 2.030626 51App 2.130742 60Ap 2.134394 61Ap 2.157815 62Ap 2.163916 52App 2.165571 53App 2.222916 63Ap 2.329512 54App 2.399887 55App 2.525045 64Ap 2.555846 65Ap 2.564996 66Ap 2.598684 67Ap 2.606807 56App 2.609495 57App 2.680638 58App 2.681619 68Ap 2.683456 69Ap 2.684074 59App 2.719261 70Ap 2.724952 71Ap 2.725831 60App 2.726360 61App 2.820913 72Ap 2.824558 73Ap 2.882468 74Ap 2.892762 62App 2.898118 75Ap 3.005616 63App 3.084025 64App 3.102517 76Ap 3.106323 77Ap 3.107205 78Ap 3.126238 65App 3.132926 66App 3.139459 79Ap 3.148968 67App 3.191431 68App 3.210068 80Ap 3.210090 81Ap 3.221893 82Ap 3.244061 69App 3.244568 83Ap 3.255610 84Ap 3.274321 70App 3.302372 71App 3.390459 85Ap 3.412481 72App 3.480885 86Ap 3.484656 87Ap 3.518184 73App 3.521178 74App 3.529701 88Ap 3.534352 89Ap 3.546094 75App 3.546438 76App 3.606835 90Ap 3.618219 77App 3.715103 91Ap 3.715149 78App 3.811918 92Ap 3.859596 79App 3.870107 80App 3.886535 93Ap 3.987683 81App 4.003011 82App 4.003500 94Ap 4.007880 83App 4.071352 95Ap 4.072503 84App 4.114142 96Ap 4.136666 85App 4.179640 97Ap 4.190336 98Ap 4.491939 86App 4.541925 99Ap 4.544213 87App 4.593181 100Ap 4.618566 88App 4.665644 89App 4.698877 101Ap 4.714752 102Ap 4.720775 90App 4.768225 103Ap 4.774116 91App 4.821893 104Ap 4.836714 105Ap 4.942553 92App 4.944277 106Ap 5.099438 93App 5.101898 94App 5.135800 107Ap 5.203845 95App 5.241781 96App 5.255508 108Ap 5.435426 109Ap 5.457925 97App 5.482447 98App 5.573515 99App 5.807734 110Ap 5.810466 100App 5.971650 111Ap 22.484624 101App 23.325830 112Ap 23.451250 102App 23.732849 113Ap 23.928857 114Ap 24.151280 103App 24.201133 Final Occupation by Irrep: Ap App DOCC [ 12, 9 ] @RHF Final Energy: -264.58330395730451 => Energetics <= Nuclear Repulsion Energy = 203.1696803931526176 One-Electron Energy = -757.6814239767486470 Two-Electron Energy = 289.9284396262915493 Total Energy = -264.5833039573045085 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: 0.0000 Y: -0.0000 Z: 0.0000 Electronic Dipole Moment: [e a0] X: -0.0872 Y: 0.0000 Z: 0.0000 Dipole Moment: [e a0] X: -0.0872 Y: 0.0000 Z: 0.0000 Total: 0.0872 Dipole Moment: [D] X: -0.2217 Y: 0.0001 Z: 0.0000 Total: 0.2217 *** tstop() called on node21 at Tue May 2 14:05:09 2023 Module time: user time = 287.75 seconds = 4.80 minutes system time = 5.85 seconds = 0.10 minutes total time = 34 seconds = 0.57 minutes Total time: user time = 41205.53 seconds = 686.76 minutes system time = 3369.75 seconds = 56.16 minutes total time = 3965 seconds = 66.08 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 28 Number of atoms: 7 Number of AO shells: 77 Number of SO shells: 44 Number of primitives: 140 Number of atomic orbitals: 252 Number of basis functions: 217 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 114 103 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 133356254 non-zero two-electron integrals. Stored in file 33. *** tstart() called on node21 *** at Tue May 2 14:05:27 2023 Wfn Parameters: -------------------- Wavefunction = CCSD Number of irreps = 2 Number of MOs = 217 Number of active MOs = 217 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 114 0 12 0 102 0 App 103 0 9 0 94 0 Transforming integrals... IWL integrals will be deleted. (OO|OO)... 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. (OO|OV)... Starting second half-transformation. Two-electron integral transformation complete. (OO|VV)... Starting second half-transformation. Two-electron integral transformation complete. (OV|OO)... Starting first half-transformation. Sorting half-transformed integrals. First half integral transformation complete. Starting second half-transformation. Two-electron integral transformation complete. (OV|OV)... Starting second half-transformation. Two-electron integral transformation complete. (OV|VV)... Starting second half-transformation. Two-electron integral transformation complete. (VV|OO)... Starting first half-transformation. Sorting half-transformed integrals. First half integral transformation complete. Starting second half-transformation. Two-electron integral transformation complete. (VV|OV)... Starting second half-transformation. Two-electron integral transformation complete. (VV|VV)... Starting second half-transformation. Two-electron integral transformation complete. Frozen core energy = 0.00000000000000 Size of irrep 0 of integrals: 370.178 (MW) / 2961.421 (MB) Size of irrep 1 of integrals: 367.719 (MW) / 2941.752 (MB) Total: 737.897 (MW) / 5903.173 (MB) Size of irrep 0 of integrals: 39.827 (MW) / 318.614 (MB) Size of irrep 1 of integrals: 39.234 (MW) / 313.873 (MB) Total: 79.061 (MW) / 632.487 (MB) Size of irrep 0 of tijab amplitudes: 4.329 (MW) / 34.632 (MB) Size of irrep 1 of tijab amplitudes: 4.142 (MW) / 33.136 (MB) Total: 8.471 (MW) / 67.768 (MB) Nuclear Rep. energy = 203.16968039315262 SCF energy = -264.58330395730451 One-electron energy = -757.68142395513246 Two-electron energy = 289.92843960467633 Reference energy = -264.58330395730354 *** tstop() called on node21 at Tue May 2 14:07:06 2023 Module time: user time = 426.55 seconds = 7.11 minutes system time = 66.75 seconds = 1.11 minutes total time = 99 seconds = 1.65 minutes Total time: user time = 41645.67 seconds = 694.09 minutes system time = 3441.53 seconds = 57.36 minutes total time = 4082 seconds = 68.03 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 203.169680393152618 SCF energy (wfn) = -264.583303957304508 Reference energy (file100) = -264.583303957303542 Input parameters: ----------------- Wave function = CCSD Reference wfn = RHF Brueckner = No Memory (Mbytes) = 120000.0 Maxiter = 2000 R_Convergence = 1.0e-07 E_Convergence = 1.0e-08 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 28 # Amps to Print = 10 Print MP2 Amps? = No Analyze T2 Amps = No Print Pair Ener = No Local CC = No SCS-MP2 = False SCSN-MP2 = False SCS-CCSD = False MP2 correlation energy -1.1959648765711037 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -1.195964876571104 0.000e+00 0.000000 0.000000 0.000000 0.208912 1 -1.119733220867789 1.580e-01 0.015578 0.050586 0.050586 0.185492 2 -1.168086622087299 7.513e-02 0.015223 0.049964 0.049964 0.205590 3 -1.182153021840906 3.113e-02 0.019622 0.068172 0.068172 0.216468 4 -1.181999100162019 1.171e-02 0.020920 0.073387 0.073387 0.219513 5 -1.182108508815352 6.290e-03 0.021787 0.077982 0.077982 0.221056 6 -1.182370371738777 2.461e-03 0.022113 0.079739 0.079739 0.221431 7 -1.182336269741135 1.144e-03 0.022211 0.080382 0.080382 0.221356 8 -1.182308139267770 3.878e-04 0.022232 0.080540 0.080540 0.221325 9 -1.182327747428068 1.732e-04 0.022245 0.080613 0.080613 0.221329 10 -1.182316565122018 8.848e-05 0.022246 0.080629 0.080629 0.221321 11 -1.182318620573469 4.090e-05 0.022246 0.080629 0.080629 0.221322 12 -1.182315966872164 2.277e-05 0.022246 0.080633 0.080633 0.221320 13 -1.182315967915552 1.129e-05 0.022245 0.080630 0.080630 0.221320 14 -1.182315978689117 5.540e-06 0.022245 0.080630 0.080630 0.221320 15 -1.182315897396391 4.083e-06 0.022245 0.080629 0.080629 0.221320 16 -1.182315953681751 3.062e-06 0.022245 0.080629 0.080629 0.221320 17 -1.182315928194335 2.863e-06 0.022244 0.080629 0.080629 0.221320 18 -1.182315915262946 2.732e-06 0.022244 0.080628 0.080628 0.221320 19 -1.182315906080127 2.663e-06 0.022244 0.080628 0.080628 0.221320 20 -1.182315905418018 2.601e-06 0.022244 0.080628 0.080628 0.221320 21 -1.182315903323236 2.586e-06 0.022244 0.080628 0.080628 0.221320 22 -1.182315891264705 2.591e-06 0.022244 0.080628 0.080628 0.221320 23 -1.182315896181240 2.566e-06 0.022244 0.080628 0.080628 0.221320 24 -1.182315893418075 2.417e-06 0.022244 0.080628 0.080628 0.221320 25 -1.182315838535058 1.912e-06 0.022244 0.080628 0.080628 0.221320 26 -1.182315893862682 1.241e-06 0.022244 0.080629 0.080629 0.221320 27 -1.182315918610880 6.497e-07 0.022244 0.080629 0.080629 0.221320 28 -1.182315909628127 2.782e-07 0.022244 0.080629 0.080629 0.221320 29 -1.182315917361519 1.700e-07 0.022244 0.080629 0.080629 0.221320 30 -1.182315917554707 1.025e-07 0.022244 0.080628 0.080628 0.221320 31 -1.182315915547081 9.131e-08 0.022244 0.080628 0.080628 0.221320 Iterations converged. Largest TIA Amplitudes: 11 1 -0.0490009219 10 2 -0.0459114054 11 0 0.0426301475 19 103 0.0424630351 9 1 0.0346660161 18 105 -0.0337653969 10 5 -0.0334066289 11 4 0.0269560364 19 104 0.0257214073 8 5 0.0254359484 Largest TIjAb Amplitudes: 19 19 0 0 -0.0616363854 11 11 1 1 -0.0495426411 11 11 102 102 -0.0493973133 19 19 103 103 -0.0477044761 18 18 2 2 -0.0450205201 10 10 2 2 -0.0440647668 11 11 0 0 -0.0412874473 9 19 0 103 -0.0382660219 19 9 103 0 -0.0382660219 9 9 103 103 -0.0381367729 SCF energy (wfn) = -264.583303957304508 Reference energy (file100) = -264.583303957303542 Opposite-spin MP2 correlation energy = -0.890177433254579 Same-spin MP2 correlation energy = -0.305787443316525 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -1.195964876571104 * MP2 total energy = -265.779268833874653 Opposite-spin CCSD correlation energy = -0.926507068330110 Same-spin CCSD correlation energy = -0.255808847216972 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -1.182315915547081 * CCSD total energy = -265.765619872850607 ************************** * * * CCHBAR * * * ************************** ************************** * CCLAMBDA * ************************** Nuclear Rep. energy (wfn) = 203.169680393152618 Reference (wfn) = 0 SCF energy (wfn) = -264.583303957304508 Reference energy (CC_INFO) = -264.583303957303542 CCSD energy (CC_INFO) = -1.182315915547081 Total CCSD energy (CC_INFO) = -265.765619872850607 Input parameters: ----------------- Maxiter = 2000 Convergence = 1.0e-07 Restart = No Cache Level = 2 Model III = No DIIS = Yes AO Basis = No ABCD = NEW Local CC = No Parameters for left-handed eigenvectors: Irr Root Ground-State? EOM energy R0 1 0 0 Yes 0.0000000000 1.0000000000 Labels for eigenvector 1: LIA 0 -1, Lia 0 -1, LIJAB 0 -1, Lijab 0 -1, LIjAb 0 -1, 2LIjAb - LIjbA 0 -1 Symmetry of left-hand state: Ap Symmetry of left-hand eigenvector: Ap Solving Lambda Equations ------------------------ Iter PseudoEnergy or Norm RMS ---- --------------------- -------- 0 -1.182334613344662 6.124e-08 1 -1.122497907086599 4.571e-02 2 -1.121047985931402 1.308e-02 3 -1.118519344092900 6.447e-03 4 -1.118467767518635 3.011e-03 5 -1.118604258638639 1.452e-03 6 -1.118538917147739 6.366e-04 7 -1.118545776725046 3.148e-04 8 -1.118549768573183 1.293e-04 9 -1.118549998473029 6.101e-05 10 -1.118551430891732 3.292e-05 11 -1.118549602473391 1.626e-05 12 -1.118549915206096 8.700e-06 13 -1.118549613318796 4.087e-06 14 -1.118549601512492 2.120e-06 15 -1.118549613835009 1.388e-06 16 -1.118549586727315 1.158e-06 17 -1.118549593335661 1.070e-06 18 -1.118549588682636 9.925e-07 19 -1.118549587122821 9.166e-07 20 -1.118549594904069 7.688e-07 21 -1.118549586720202 5.873e-07 22 -1.118549593875685 4.622e-07 23 -1.118549593746851 4.347e-07 24 -1.118549593685705 4.380e-07 25 -1.118549592169459 4.370e-07 26 -1.118549591866905 4.316e-07 27 -1.118549591969052 4.260e-07 28 -1.118549593380882 3.789e-07 29 -1.118549601020807 2.785e-07 30 -1.118549598483759 1.749e-07 31 -1.118549596842740 1.168e-07 32 -1.118549595529847 9.890e-08 Largest LIA Amplitudes: 10 2 -0.0408066160 11 0 0.0393164012 11 1 -0.0358116854 19 103 0.0299636159 18 105 -0.0266331006 10 5 -0.0262637267 9 1 0.0251342431 8 5 0.0216912894 11 4 0.0202495131 19 104 0.0192079934 Largest LIjAb Amplitudes: 19 19 0 0 -0.0570186239 11 11 102 102 -0.0446333904 11 11 1 1 -0.0432494989 19 19 103 103 -0.0418467412 18 18 2 2 -0.0417048455 10 10 2 2 -0.0399623124 11 11 0 0 -0.0366256416 9 9 103 103 -0.0360670501 9 19 0 103 -0.0354892638 19 9 103 0 -0.0354892638 Iterations converged. Overlap = 0.53334098324 ************************** * * * CCDENSITY * * * ************************** Input parameters: ----------------- Wave function = CCSD Reference wfn = RHF Dertype = 1 Tolerance = 1.0e-14 Cache Level = 2 AO Basis = No OPDM Only = No Relax OPDM = Yes Compute Xi = No Use Zeta = No Xi connected = Yes Compute NO = No Nuclear Rep. energy (wfn) = 203.169680393152618 SCF energy (wfn) = -264.583303957304508 Reference energy (file100) = -264.583303957303542 CCSD energy (CC_INFO) = -1.182315915547081 Total CCSD energy (CC_INFO) = -265.765619872850607 Number of States = 1 Ground? State EOM Energy R0 Yes 0 Ap 0.0000000000 1.00000000 Virial Theorem Data: -------------------- Kinetic energy (ref) = 264.109471495450805 Kinetic energy (corr) = 1.554401646549794 Kinetic energy (total) = 265.663873142000625 -V/T (ref) = 2.001794075991179 -V/T (corr) = 1.760624461619294 -V/T (total) = 2.000382990467039 Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z ------------ ----------------- ----------------- ----------------- C -2.541987995069 0.000056653959 1.325822691197 C -0.702839148995 -0.000046001842 -2.786005780786 C 2.870530513011 0.000030605912 0.000000000000 C 1.809561887559 -0.000025955073 2.191764671737 C -2.541987995069 0.000056653959 -1.325822691197 C -0.702839148995 -0.000046001842 2.786005780786 C 1.809561887559 -0.000025955073 -2.191764671737 Presorting MO-basis TPDM. Sorting File: MO TPDM (AA|AA) nbuckets = 1 Starting first half-transformation. Sorting half-transformed TPDM. First half integral transformation complete. -Total gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.001571450679 -0.000005073649 -0.000483541131 2 0.000835373757 0.000006613565 0.000524414773 3 -0.002922216182 -0.000010722358 0.000000000000 4 0.002197185015 0.000003821262 0.001458641361 5 -0.001571450679 -0.000005073649 0.000483541131 6 0.000835373757 0.000006613565 -0.000524414773 7 0.002197185015 0.000003821262 -0.001458641361 ----------------------------------------- OPTKING 2.0: for geometry optimizations - R.A. King, Bethel University ----------------------------------------- Previous internal coordinate definitions found. ---Fragment 1 Geometry and Gradient--- C -2.5419879951 0.0000566540 1.3258226912 C -0.7028391490 -0.0000460018 -2.7860057808 C 2.8705305130 0.0000306059 0.0000000000 C 1.8095618876 -0.0000259551 2.1917646717 C -2.5419879951 0.0000566540 -1.3258226912 C -0.7028391490 -0.0000460018 2.7860057808 C 1.8095618876 -0.0000259551 -2.1917646717 -0.0015714507 -0.0000050736 -0.0004835411 0.0008353738 0.0000066136 0.0005244148 -0.0029222162 -0.0000107224 0.0000000000 0.0021971850 0.0000038213 0.0014586414 -0.0015714507 -0.0000050736 0.0004835411 0.0008353738 0.0000066136 -0.0005244148 0.0021971850 0.0000038213 -0.0014586414 ---Fragment 1 Intrafragment Coordinates--- - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,5) = 2.651645 1.403190 R(1,6) = 2.348319 1.242677 R(2,5) = 2.348319 1.242677 R(2,7) = 2.581721 1.366188 R(3,4) = 2.435054 1.288575 R(3,7) = 2.435054 1.288575 R(4,6) = 2.581721 1.366188 B(1,5,2) = 2.241834 128.447643 B(1,6,4) = 2.238300 128.245128 B(2,7,3) = 2.253874 129.137483 B(3,4,6) = 2.253874 129.137483 B(4,3,7) = 2.239947 128.339490 B(5,1,6) = 2.241834 128.447643 B(5,2,7) = 2.238300 128.245128 D(1,5,2,7) = -0.000079 -0.004529 D(1,6,4,3) = -0.000038 -0.002186 D(2,5,1,6) = -0.000000 -0.000000 D(2,7,3,4) = 0.000057 0.003259 D(3,7,2,5) = 0.000038 0.002186 D(4,6,1,5) = 0.000079 0.004529 D(6,4,3,7) = -0.000057 -0.003259 Current energy : -265.7656198729 Energy change for the previous step: Projected : -0.0001149108 Actual : -0.0001307740 Energy ratio indicates good step: Trust radius increased to 1.000e+00. Performing BFGS update. Previous computed or guess Hessian on step 1. Steps to be used in Hessian update: 3 2 Taking RFO optimization step. Going to follow RFO solution 1. Using RFO vector 1. Norm of target step-size 0.02371 Projected energy change by RFO approximation: 0.0000481492 Back-transformation to cartesian coordinates... Successfully converged to displaced geometry. --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- --------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ 1 R(1,5) = 1.403190 0.000937 0.002312 1.405503 2 R(1,6) = 1.242677 -0.012034 -0.000424 1.242253 3 R(2,5) = 1.242677 -0.012034 -0.000424 1.242253 4 R(2,7) = 1.366188 -0.004206 0.000457 1.366645 5 R(3,4) = 1.288575 0.001060 0.000484 1.289059 6 R(3,7) = 1.288575 0.001060 0.000484 1.289059 7 R(4,6) = 1.366188 -0.004206 0.000457 1.366645 8 B(1,5,2) = 128.447643 0.000042 0.144532 128.592175 9 B(1,6,4) = 128.245128 -0.000081 -0.421554 127.823574 10 B(2,7,3) = 129.137483 0.000123 0.644211 129.781694 11 B(3,4,6) = 129.137483 0.000123 0.644211 129.781694 12 B(4,3,7) = 128.339490 -0.000166 -0.734385 127.605105 13 B(5,1,6) = 128.447643 0.000042 0.144532 128.592176 14 B(5,2,7) = 128.245128 -0.000081 -0.421554 127.823574 15 D(1,5,2,7) = -0.004529 -0.000000 -0.017568 -0.022097 16 D(1,6,4,3) = -0.002186 -0.000000 -0.006794 -0.008980 17 D(2,5,1,6) = 0.000000 0.000000 0.000000 0.000000 18 D(2,7,3,4) = 0.003259 0.000000 0.016091 0.019349 19 D(3,7,2,5) = 0.002186 0.000000 0.006794 0.008980 20 D(4,6,1,5) = 0.004529 0.000000 0.017568 0.022097 21 D(6,4,3,7) = -0.003259 -0.000000 -0.016091 -0.019349 --------------------------------------------------------------------------- Successfully symmetrized geometry. ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). --------------------------------------------------------------------------------------------- Step Total Energy Delta E MAX Force RMS Force MAX Disp RMS Disp --------------------------------------------------------------------------------------------- Convergence Criteria 1.00e-06 * 3.00e-04 * o 1.20e-03 * o --------------------------------------------------------------------------------------------- 4 -265.76561987 -1.31e-04 2.19e-03 9.18e-04 o 1.28e-02 5.17e-03 o ~ --------------------------------------------------------------------------------------------- Writing optimization data to binary file. Structure for next step: Cartesian Geometry (in Angstrom) C -1.3441452472 0.0047407346 0.7027513859 C -0.3732001267 0.0011532870 -1.4776349127 C 1.5242788011 -0.0051108920 0.0000000000 C 0.9552059734 -0.0033385756 1.1566443863 C -1.3441452472 0.0047407346 -0.7027513859 C -0.3732001267 0.0011532870 1.4776349127 C 0.9552059734 -0.0033385756 -1.1566443863 -------------------------- OPTKING Finished Execution -------------------------- Structure for next step: Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: C -1.344145252517 0.004740734583 0.702751388663 C -0.373200128155 0.001153287005 -1.477634918523 C 1.524278807080 -0.005110892003 0.000000000000 C 0.955205977132 -0.003338575587 1.156644390841 C -1.344145252517 0.004740734583 -0.702751388663 C -0.373200128155 0.001153287005 1.477634918523 C 0.955205977132 -0.003338575587 -1.156644390841 Scratch directory: /home/tmp/ Scratch directory: /home/tmp/ gradient() will perform analytic gradient computation. *** tstart() called on node21 *** at Tue May 2 14:26:45 2023 => Loading Basis Set <= Name: DEF2-TZVP Role: ORBITAL Keyword: BASIS atoms 1-7 entry C line 123 file /home/smmacg1/psi4/objdir/stage/share/psi4/basis/def2-tzvp.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 28 Threads, 114440 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.344145252517 0.004740734583 0.702751388663 12.000000000000 C -0.373200128155 0.001153287005 -1.477634918523 12.000000000000 C 1.524278807080 -0.005110892003 0.000000000000 12.000000000000 C 0.955205977132 -0.003338575587 1.156644390841 12.000000000000 C -1.344145252517 0.004740734583 -0.702751388663 12.000000000000 C -0.373200128155 0.001153287005 1.477634918523 12.000000000000 C 0.955205977132 -0.003338575587 -1.156644390841 12.000000000000 Running in cs symmetry. Rotational constants: A = 0.17494 B = 0.17472 C = 0.08741 [cm^-1] Rotational constants: A = 5244.57851 B = 5237.93379 C = 2620.62705 [MHz] Nuclear repulsion = 203.104411070165753 Charge = 0 Multiplicity = 1 Electrons = 42 Nalpha = 21 Nbeta = 21 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-10 Density threshold = 1.00e-10 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DEF2-TZVP Blend: DEF2-TZVP Number of shells: 77 Number of basis functions: 217 Number of Cartesian functions: 252 Spherical Harmonics?: true Max angular momentum: 3 => Loading Basis Set <= Name: DEF2-TZVP Role: ORBITAL Keyword: BASIS atoms 1-7 entry C line 123 file /home/smmacg1/psi4/objdir/stage/share/psi4/basis/def2-tzvp.gbs Reading orbitals from file /home/tmp/C--7.default.2989.180.npy, no projection. ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 7 Number of AO shells: 77 Number of primitives: 140 Number of atomic orbitals: 252 Number of basis functions: 217 Integral cutoff 1.00e-12 Number of threads: 28 Performing in-core PK Using 559488062 doubles for integral storage. We computed 7443614 shell quartets total. Whereas there are 4510506 unique shell quartets. 65.03 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 85830 Schwarz Cutoff: 1E-12 OpenMP threads: 28 Minimum eigenvalue in the overlap matrix is 3.5841124863E-05. Reciprocal condition number of the overlap matrix is 4.5018235431E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 114 114 12 12 12 0 A" 103 103 9 9 9 0 ------------------------------------------------------- Total 217 217 21 21 21 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter 0: -264.58030431670937 -2.64580e+02 1.66980e-04 @RHF iter 1: -264.58384162685684 -3.53731e-03 1.99520e-05 DIIS @RHF iter 2: -264.58385559615721 -1.39693e-05 1.18410e-05 DIIS @RHF iter 3: -264.58386034515667 -4.74900e-06 8.47613e-06 DIIS @RHF iter 4: -264.58386375489903 -3.40974e-06 3.80238e-06 DIIS @RHF iter 5: -264.58386476249115 -1.00759e-06 2.33585e-06 DIIS @RHF iter 6: -264.58386513472112 -3.72230e-07 8.02960e-07 DIIS @RHF iter 7: -264.58386518473088 -5.00098e-08 4.03730e-07 DIIS @RHF iter 8: -264.58386519502824 -1.02974e-08 2.17715e-07 DIIS @RHF iter 9: -264.58386520206250 -7.03426e-09 1.51554e-07 DIIS @RHF iter 10: -264.58386520783250 -5.77000e-09 9.27064e-08 DIIS @RHF iter 11: -264.58386521067251 -2.84001e-09 4.78741e-08 DIIS @RHF iter 12: -264.58386521120030 -5.27791e-10 3.37853e-08 DIIS @RHF iter 13: -264.58386521146679 -2.66482e-10 2.66507e-08 DIIS @RHF iter 14: -264.58386521162970 -1.62913e-10 2.57399e-08 DIIS @RHF iter 15: -264.58386521170149 -7.17932e-11 2.57359e-08 DIIS @RHF iter 16: -264.58386521172866 -2.71712e-11 2.57479e-08 DIIS @RHF iter 17: -264.58386521154773 1.80933e-10 2.56239e-08 DIIS @RHF iter 18: -264.58386521026989 1.27784e-09 2.49863e-08 DIIS @RHF iter 19: -264.58386520495048 5.31941e-09 2.08098e-08 DIIS @RHF iter 20: -264.58386519737314 7.57734e-09 1.31839e-08 DIIS @RHF iter 21: -264.58386519488198 2.49116e-09 6.89457e-09 DIIS @RHF iter 22: -264.58386519460663 2.75350e-10 3.94219e-09 DIIS @RHF iter 23: -264.58386519457690 2.97291e-11 2.10939e-09 DIIS @RHF iter 24: -264.58386519457571 1.19371e-12 1.24047e-09 DIIS @RHF iter 25: -264.58386519457554 1.70530e-13 8.02827e-10 DIIS @RHF iter 26: -264.58386519457588 -3.41061e-13 4.01708e-10 DIIS @RHF iter 27: -264.58386519457611 -2.27374e-13 1.47201e-10 DIIS @RHF iter 28: -264.58386519457582 2.84217e-13 5.49160e-11 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -11.319781 1App -11.319047 2Ap -11.319044 3Ap -11.310202 2App -11.309232 3App -11.295506 4Ap -11.295415 5Ap -1.204838 6Ap -1.087120 4App -1.087120 5App -0.904006 7Ap -0.862826 6App -0.731833 8Ap -0.730441 9Ap -0.584732 10Ap -0.563426 7App -0.462003 11Ap -0.461842 8App -0.408710 12Ap -0.408197 9App -0.247254 Virtual: 10App 0.019212 13Ap 0.028927 11App 0.044642 14Ap 0.052850 15Ap 0.064565 16Ap 0.215951 12App 0.255463 17Ap 0.255742 13App 0.289447 18Ap 0.292268 19Ap 0.307292 20Ap 0.326127 14App 0.326212 15App 0.335298 21Ap 0.338392 22Ap 0.348196 16App 0.352215 23Ap 0.352678 24Ap 0.388189 17App 0.388207 18App 0.421712 19App 0.427062 20App 0.431370 25Ap 0.434702 26Ap 0.443146 27Ap 0.455918 21App 0.512342 28Ap 0.515412 22App 0.548760 29Ap 0.550870 23App 0.602946 30Ap 0.603458 31Ap 0.609552 24App 0.629549 25App 0.640229 32Ap 0.643412 33Ap 0.703748 34Ap 0.714453 26App 0.718442 27App 0.786798 35Ap 0.795115 28App 0.853868 36Ap 0.861791 37Ap 0.879649 29App 0.879782 38Ap 0.941415 30App 0.945934 39Ap 1.068408 31App 1.087444 40Ap 1.087772 32App 1.121051 41Ap 1.175275 33App 1.188084 42Ap 1.194313 34App 1.195098 35App 1.233007 43Ap 1.253270 44Ap 1.286237 36App 1.293066 45Ap 1.293302 37App 1.299394 38App 1.307578 46Ap 1.311188 39App 1.389924 47Ap 1.395490 40App 1.454891 48Ap 1.457929 41App 1.581250 49Ap 1.598600 50Ap 1.606555 51Ap 1.651730 42App 1.653073 52Ap 1.656706 43App 1.669239 53Ap 1.731065 44App 1.737902 54Ap 1.738175 45App 1.743726 55Ap 1.762899 46App 1.765988 56Ap 1.798855 57Ap 1.807987 58Ap 1.870163 47App 1.870746 48App 1.897252 49App 2.019278 59Ap 2.022371 50App 2.029328 51App 2.131590 60Ap 2.133127 61Ap 2.156494 62Ap 2.164592 52App 2.165747 53App 2.224696 63Ap 2.324729 54App 2.402085 55App 2.524492 64Ap 2.553725 65Ap 2.560418 66Ap 2.600214 56App 2.608640 67Ap 2.610123 57App 2.678727 58App 2.679762 68Ap 2.680178 69Ap 2.682605 59App 2.720594 70Ap 2.726437 71Ap 2.728001 60App 2.728375 61App 2.822322 72Ap 2.824544 73Ap 2.880745 74Ap 2.896508 62App 2.899807 75Ap 3.005333 63App 3.084339 64App 3.102182 76Ap 3.103680 77Ap 3.106753 78Ap 3.120737 65App 3.131548 66App 3.143206 79Ap 3.147205 67App 3.189620 68App 3.210036 80Ap 3.210185 81Ap 3.224998 82Ap 3.243629 69App 3.244760 83Ap 3.260939 84Ap 3.273654 70App 3.303376 71App 3.390834 85Ap 3.412381 72App 3.479656 86Ap 3.483089 87Ap 3.516001 73App 3.518786 74App 3.530966 88Ap 3.531284 89Ap 3.546429 75App 3.546721 76App 3.606070 90Ap 3.619274 77App 3.716205 91Ap 3.717124 78App 3.810879 92Ap 3.855429 79App 3.866838 80App 3.889550 93Ap 3.986957 81App 3.996864 94Ap 4.005042 82App 4.005239 95Ap 4.066959 83App 4.069756 84App 4.115386 96Ap 4.145695 85App 4.177447 97Ap 4.186253 98Ap 4.495511 86App 4.531913 99Ap 4.544664 87App 4.589300 100Ap 4.617689 88App 4.662500 89App 4.694032 101Ap 4.703477 102Ap 4.713372 90App 4.775966 103Ap 4.776404 91App 4.827068 104Ap 4.839387 105Ap 4.939372 92App 4.942514 106Ap 5.097928 93App 5.101097 94App 5.137495 107Ap 5.201906 95App 5.238178 96App 5.256082 108Ap 5.433322 109Ap 5.459522 97App 5.480748 98App 5.581315 99App 5.806822 110Ap 5.809612 100App 5.965234 111Ap 22.488686 101App 23.321210 112Ap 23.450705 102App 23.729264 113Ap 23.928232 114Ap 24.149151 103App 24.198875 Final Occupation by Irrep: Ap App DOCC [ 12, 9 ] @RHF Final Energy: -264.58386519457582 => Energetics <= Nuclear Repulsion Energy = 203.1044110701657530 One-Electron Energy = -757.5514002530253492 Two-Electron Energy = 289.8631239882838031 Total Energy = -264.5838651945758215 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: -0.0000 Y: 0.0000 Z: 0.0000 Electronic Dipole Moment: [e a0] X: -0.0970 Y: -0.0021 Z: 0.0000 Dipole Moment: [e a0] X: -0.0970 Y: -0.0021 Z: 0.0000 Total: 0.0971 Dipole Moment: [D] X: -0.2466 Y: -0.0052 Z: 0.0000 Total: 0.2467 *** tstop() called on node21 at Tue May 2 14:27:20 2023 Module time: user time = 295.40 seconds = 4.92 minutes system time = 6.57 seconds = 0.11 minutes total time = 35 seconds = 0.58 minutes Total time: user time = 56187.18 seconds = 936.45 minutes system time = 4591.47 seconds = 76.52 minutes total time = 5296 seconds = 88.27 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 28 Number of atoms: 7 Number of AO shells: 77 Number of SO shells: 44 Number of primitives: 140 Number of atomic orbitals: 252 Number of basis functions: 217 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 114 103 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 135501107 non-zero two-electron integrals. Stored in file 33. *** tstart() called on node21 *** at Tue May 2 14:27:38 2023 Wfn Parameters: -------------------- Wavefunction = CCSD Number of irreps = 2 Number of MOs = 217 Number of active MOs = 217 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 114 0 12 0 102 0 App 103 0 9 0 94 0 Transforming integrals... IWL integrals will be deleted. (OO|OO)... 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. (OO|OV)... Starting second half-transformation. Two-electron integral transformation complete. (OO|VV)... Starting second half-transformation. Two-electron integral transformation complete. (OV|OO)... Starting first half-transformation. Sorting half-transformed integrals. First half integral transformation complete. Starting second half-transformation. Two-electron integral transformation complete. (OV|OV)... Starting second half-transformation. Two-electron integral transformation complete. (OV|VV)... Starting second half-transformation. Two-electron integral transformation complete. (VV|OO)... Starting first half-transformation. Sorting half-transformed integrals. First half integral transformation complete. Starting second half-transformation. Two-electron integral transformation complete. (VV|OV)... Starting second half-transformation. Two-electron integral transformation complete. (VV|VV)... Starting second half-transformation. Two-electron integral transformation complete. Frozen core energy = 0.00000000000000 Size of irrep 0 of integrals: 370.178 (MW) / 2961.421 (MB) Size of irrep 1 of integrals: 367.719 (MW) / 2941.752 (MB) Total: 737.897 (MW) / 5903.173 (MB) Size of irrep 0 of integrals: 39.827 (MW) / 318.614 (MB) Size of irrep 1 of integrals: 39.234 (MW) / 313.873 (MB) Total: 79.061 (MW) / 632.487 (MB) Size of irrep 0 of tijab amplitudes: 4.329 (MW) / 34.632 (MB) Size of irrep 1 of tijab amplitudes: 4.142 (MW) / 33.136 (MB) Total: 8.471 (MW) / 67.768 (MB) Nuclear Rep. energy = 203.10441107016575 SCF energy = -264.58386519457582 One-electron energy = -757.55140026010190 Two-electron energy = 289.86312399536018 Reference energy = -264.58386519457599 *** tstop() called on node21 at Tue May 2 14:29:27 2023 Module time: user time = 447.69 seconds = 7.46 minutes system time = 67.78 seconds = 1.13 minutes total time = 109 seconds = 1.82 minutes Total time: user time = 56650.15 seconds = 944.17 minutes system time = 4664.38 seconds = 77.74 minutes total time = 5423 seconds = 90.38 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 203.104411070165753 SCF energy (wfn) = -264.583865194575822 Reference energy (file100) = -264.583865194575992 Input parameters: ----------------- Wave function = CCSD Reference wfn = RHF Brueckner = No Memory (Mbytes) = 120000.0 Maxiter = 2000 R_Convergence = 1.0e-07 E_Convergence = 1.0e-08 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 28 # Amps to Print = 10 Print MP2 Amps? = No Analyze T2 Amps = No Print Pair Ener = No Local CC = No SCS-MP2 = False SCSN-MP2 = False SCS-CCSD = False MP2 correlation energy -1.1945540868083406 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -1.194554086808341 0.000e+00 0.000000 0.000000 0.000000 0.208451 1 -1.119349789676032 1.578e-01 0.015686 0.051477 0.051477 0.185502 2 -1.167551047458384 7.481e-02 0.015372 0.050927 0.050927 0.205550 3 -1.181664284619411 3.139e-02 0.019879 0.069779 0.069779 0.216519 4 -1.181506679304828 1.180e-02 0.021220 0.075163 0.075163 0.219531 5 -1.181621555625957 6.351e-03 0.022121 0.079968 0.079968 0.221069 6 -1.181884811383915 2.469e-03 0.022455 0.081763 0.081763 0.221441 7 -1.181848104143670 1.144e-03 0.022555 0.082423 0.082423 0.221361 8 -1.181820777364624 3.861e-04 0.022576 0.082581 0.082581 0.221331 9 -1.181840821128271 1.785e-04 0.022590 0.082658 0.082658 0.221335 10 -1.181829168452444 9.589e-05 0.022591 0.082672 0.082672 0.221328 11 -1.181831627810170 5.812e-05 0.022590 0.082672 0.082672 0.221329 12 -1.181828923130810 4.662e-05 0.022590 0.082676 0.082676 0.221327 13 -1.181829012878919 4.459e-05 0.022590 0.082674 0.082674 0.221327 14 -1.181829064717871 4.403e-05 0.022589 0.082673 0.082673 0.221327 15 -1.181829654229088 4.451e-05 0.022591 0.082679 0.082679 0.221328 16 -1.181829893705287 4.252e-05 0.022591 0.082682 0.082682 0.221329 17 -1.181831387610908 3.818e-05 0.022591 0.082683 0.082683 0.221330 18 -1.181830700817692 3.332e-05 0.022590 0.082678 0.082678 0.221329 19 -1.181829576680943 2.817e-05 0.022589 0.082673 0.082673 0.221328 20 -1.181828623280681 2.760e-05 0.022588 0.082669 0.082669 0.221327 21 -1.181827891511997 2.513e-05 0.022588 0.082666 0.082666 0.221326 22 -1.181827932138179 2.141e-05 0.022588 0.082669 0.082669 0.221326 23 -1.181828443765519 1.463e-05 0.022588 0.082668 0.082668 0.221326 24 -1.181828872771489 6.444e-06 0.022589 0.082672 0.082672 0.221326 25 -1.181828749882153 3.544e-06 0.022589 0.082671 0.082671 0.221327 26 -1.181828872300717 2.003e-06 0.022589 0.082672 0.082672 0.221327 27 -1.181828848098482 1.138e-06 0.022589 0.082672 0.082672 0.221327 28 -1.181828879860663 6.604e-07 0.022589 0.082672 0.082672 0.221327 29 -1.181828886920800 5.641e-07 0.022589 0.082672 0.082672 0.221327 30 -1.181828882720676 5.319e-07 0.022589 0.082672 0.082672 0.221327 31 -1.181828881554837 5.342e-07 0.022589 0.082672 0.082672 0.221327 32 -1.181828888573185 5.331e-07 0.022589 0.082672 0.082672 0.221327 33 -1.181828898888124 5.297e-07 0.022589 0.082672 0.082672 0.221327 34 -1.181828900197033 5.258e-07 0.022589 0.082672 0.082672 0.221327 35 -1.181828898431995 5.268e-07 0.022589 0.082672 0.082672 0.221327 36 -1.181828897851711 5.235e-07 0.022589 0.082672 0.082672 0.221327 37 -1.181828893210298 5.153e-07 0.022589 0.082672 0.082672 0.221327 38 -1.181828888233559 4.990e-07 0.022589 0.082672 0.082672 0.221327 39 -1.181828886086100 3.537e-07 0.022589 0.082672 0.082672 0.221327 40 -1.181828890235841 2.390e-07 0.022589 0.082672 0.082672 0.221327 41 -1.181828889158116 1.737e-07 0.022589 0.082672 0.082672 0.221327 42 -1.181828887033716 1.543e-07 0.022589 0.082672 0.082672 0.221327 43 -1.181828885981259 8.731e-08 0.022589 0.082672 0.082672 0.221327 Iterations converged. Largest TIA Amplitudes: 11 1 -0.0501226333 10 2 0.0468871850 11 0 0.0447489543 19 103 0.0440378283 9 1 0.0360714376 18 105 -0.0339095244 10 5 -0.0336507440 11 4 0.0270172027 8 5 0.0256428385 19 104 0.0256227016 Largest TIjAb Amplitudes: 19 19 0 0 -0.0624076206 11 11 1 1 -0.0499641381 11 11 102 102 -0.0489312154 19 19 103 103 -0.0481876834 18 18 2 2 -0.0449212119 10 10 2 2 -0.0440310233 11 11 0 0 -0.0416098951 9 19 0 103 -0.0382398437 19 9 103 0 -0.0382398437 9 9 103 103 -0.0379107149 SCF energy (wfn) = -264.583865194575822 Reference energy (file100) = -264.583865194575992 Opposite-spin MP2 correlation energy = -0.889396043792451 Same-spin MP2 correlation energy = -0.305158043015890 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -1.194554086808341 * MP2 total energy = -265.778419281384345 Opposite-spin CCSD correlation energy = -0.926256180228747 Same-spin CCSD correlation energy = -0.255572705752436 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -1.181828885981259 * CCSD total energy = -265.765694080557239 ************************** * * * CCHBAR * * * ************************** ************************** * CCLAMBDA * ************************** Nuclear Rep. energy (wfn) = 203.104411070165753 Reference (wfn) = 0 SCF energy (wfn) = -264.583865194575822 Reference energy (CC_INFO) = -264.583865194575992 CCSD energy (CC_INFO) = -1.181828885981259 Total CCSD energy (CC_INFO) = -265.765694080557239 Input parameters: ----------------- Maxiter = 2000 Convergence = 1.0e-07 Restart = No Cache Level = 2 Model III = No DIIS = Yes AO Basis = No ABCD = NEW Local CC = No Parameters for left-handed eigenvectors: Irr Root Ground-State? EOM energy R0 1 0 0 Yes 0.0000000000 1.0000000000 Labels for eigenvector 1: LIA 0 -1, Lia 0 -1, LIJAB 0 -1, Lijab 0 -1, LIjAb 0 -1, 2LIjAb - LIjbA 0 -1 Symmetry of left-hand state: Ap Symmetry of left-hand eigenvector: Ap Solving Lambda Equations ------------------------ Iter PseudoEnergy or Norm RMS ---- --------------------- -------- 0 -1.181815106258108 9.890e-08 1 -1.121932257352960 4.583e-02 2 -1.120448208952392 1.315e-02 3 -1.117915522246752 6.520e-03 4 -1.117864673697045 3.058e-03 5 -1.118001831612256 1.474e-03 6 -1.117935177498385 6.418e-04 7 -1.117942184831088 3.176e-04 8 -1.117946049420252 1.309e-04 9 -1.117946287313516 6.442e-05 10 -1.117947681197978 3.803e-05 11 -1.117945913752422 2.567e-05 12 -1.117946176207356 2.216e-05 13 -1.117945970011353 2.141e-05 14 -1.117945981596403 2.153e-05 15 -1.117945876346180 2.150e-05 16 -1.117945830578261 2.122e-05 17 -1.117945317452647 2.072e-05 18 -1.117945303823794 1.714e-05 19 -1.117945769725426 1.349e-05 20 -1.117945826233505 1.205e-05 21 -1.117945856331908 1.146e-05 22 -1.117945619646131 1.052e-05 23 -1.117945624264244 8.214e-06 24 -1.117945712360658 4.838e-06 25 -1.117945769439593 2.466e-06 26 -1.117945784513936 1.603e-06 27 -1.117945763687202 7.288e-07 28 -1.117945758690390 5.198e-07 29 -1.117945761671426 4.495e-07 30 -1.117945763743648 4.382e-07 31 -1.117945763252692 4.392e-07 32 -1.117945763330923 4.388e-07 33 -1.117945762578764 4.378e-07 34 -1.117945762595392 4.383e-07 35 -1.117945761983038 4.385e-07 36 -1.117945762162670 4.358e-07 37 -1.117945759481693 4.304e-07 38 -1.117945759694801 3.816e-07 39 -1.117945756083679 2.703e-07 40 -1.117945756680091 1.460e-07 41 -1.117945756730017 8.015e-08 Largest LIA Amplitudes: 10 2 0.0419095340 11 0 0.0407079953 11 1 -0.0365895289 19 103 0.0311197009 18 105 -0.0268685145 10 5 -0.0265585290 9 1 0.0260439846 8 5 0.0220176777 11 4 0.0202899095 19 104 0.0191170270 Largest LIjAb Amplitudes: 19 19 0 0 -0.0577127646 11 11 102 102 -0.0442537987 11 11 1 1 -0.0435662444 19 19 103 103 -0.0422430315 18 18 2 2 -0.0416035528 10 10 2 2 -0.0398869383 11 11 0 0 -0.0368610409 9 9 103 103 -0.0358314022 9 19 0 103 -0.0354696386 19 9 103 0 -0.0354696386 Iterations converged. Overlap = 0.53233478965 ************************** * * * CCDENSITY * * * ************************** Input parameters: ----------------- Wave function = CCSD Reference wfn = RHF Dertype = 1 Tolerance = 1.0e-14 Cache Level = 2 AO Basis = No OPDM Only = No Relax OPDM = Yes Compute Xi = No Use Zeta = No Xi connected = Yes Compute NO = No Nuclear Rep. energy (wfn) = 203.104411070165753 SCF energy (wfn) = -264.583865194575822 Reference energy (file100) = -264.583865194575992 CCSD energy (CC_INFO) = -1.181828885981259 Total CCSD energy (CC_INFO) = -265.765694080557239 Number of States = 1 Ground? State EOM Energy R0 Yes 0 Ap 0.0000000000 1.00000000 Virial Theorem Data: -------------------- Kinetic energy (ref) = 264.107003366271158 Kinetic energy (corr) = 1.551060920571713 Kinetic energy (total) = 265.658064286842887 -V/T (ref) = 2.001805562981014 -V/T (corr) = 1.761948721875891 -V/T (total) = 2.000405144086264 Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z ------------ ----------------- ----------------- ----------------- C -2.540066400091 0.008958689996 1.328007658858 C -0.705246032198 0.002179396583 -2.792325309422 C 2.880469484220 -0.009658186143 0.000000000000 C 1.805077690179 -0.006308993508 2.185741123237 C -2.540066400091 0.008958689996 -1.328007658858 C -0.705246032198 0.002179396583 2.792325309422 C 1.805077690179 -0.006308993508 -2.185741123237 Presorting MO-basis TPDM. Sorting File: MO TPDM (AA|AA) nbuckets = 1 Starting first half-transformation. Sorting half-transformed TPDM. First half integral transformation complete. -Total gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.001246210732 0.000100786020 0.000843613502 2 0.000557781301 -0.000304745297 0.000336537105 3 -0.001921914802 -0.000628891623 0.000000000000 4 0.001649386830 0.000518405090 0.001763457833 5 -0.001246210732 0.000100786020 -0.000843613502 6 0.000557781301 -0.000304745297 -0.000336537105 7 0.001649386830 0.000518405090 -0.001763457833 ----------------------------------------- OPTKING 2.0: for geometry optimizations - R.A. King, Bethel University ----------------------------------------- Previous internal coordinate definitions found. ---Fragment 1 Geometry and Gradient--- C -2.5400664001 0.0089586900 1.3280076589 C -0.7052460322 0.0021793966 -2.7923253094 C 2.8804694842 -0.0096581861 0.0000000000 C 1.8050776902 -0.0063089935 2.1857411232 C -2.5400664001 0.0089586900 -1.3280076589 C -0.7052460322 0.0021793966 2.7923253094 C 1.8050776902 -0.0063089935 -2.1857411232 -0.0012462107 0.0001007860 0.0008436135 0.0005577813 -0.0003047453 0.0003365371 -0.0019219148 -0.0006288916 0.0000000000 0.0016493868 0.0005184051 0.0017634578 -0.0012462107 0.0001007860 -0.0008436135 0.0005577813 -0.0003047453 -0.0003365371 0.0016493868 0.0005184051 -0.0017634578 ---Fragment 1 Intrafragment Coordinates--- - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,5) = 2.656015 1.405503 R(1,6) = 2.347517 1.242253 R(2,5) = 2.347517 1.242253 R(2,7) = 2.582584 1.366645 R(3,4) = 2.435969 1.289059 R(3,7) = 2.435969 1.289059 R(4,6) = 2.582584 1.366645 B(1,5,2) = 2.244357 128.592176 B(1,6,4) = 2.230942 127.823574 B(2,7,3) = 2.265118 129.781694 B(3,4,6) = 2.265118 129.781694 B(4,3,7) = 2.227129 127.605105 B(5,1,6) = 2.244357 128.592176 B(5,2,7) = 2.230942 127.823574 D(1,5,2,7) = -0.000386 -0.022097 D(1,6,4,3) = -0.000157 -0.008980 D(2,5,1,6) = -0.000000 -0.000000 D(2,7,3,4) = 0.000338 0.019349 D(3,7,2,5) = 0.000157 0.008980 D(4,6,1,5) = 0.000386 0.022097 D(6,4,3,7) = -0.000338 -0.019349 Current energy : -265.7656940806 Energy change for the previous step: Projected : 0.0000481492 Actual : -0.0000742077 Performing BFGS update. Previous computed or guess Hessian on step 1. Steps to be used in Hessian update: 4 3 Taking RFO optimization step. Going to follow RFO solution 1. Using RFO vector 1. Norm of target step-size 0.10952 Projected energy change by RFO approximation: 0.0007799623 Back-transformation to cartesian coordinates... Could not converge backtransformation. Using first guess instead. --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- --------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ 1 R(1,5) = 1.405503 -0.009841 0.003725 1.409228 2 R(1,6) = 1.242253 -0.009830 -0.002151 1.240101 3 R(2,5) = 1.242253 -0.009830 -0.002151 1.240101 4 R(2,7) = 1.366645 -0.004177 0.001081 1.367726 5 R(3,4) = 1.289059 -0.004463 0.000605 1.289664 6 R(3,7) = 1.289059 -0.004463 0.000605 1.289664 7 R(4,6) = 1.366645 -0.004177 0.001081 1.367726 8 B(1,5,2) = 128.592176 0.000030 0.570823 129.162999 9 B(1,6,4) = 127.823574 -0.000060 -1.674808 126.148766 10 B(2,7,3) = 129.781694 0.000103 2.680380 132.462074 11 B(3,4,6) = 129.781694 0.000103 2.680380 132.462074 12 B(4,3,7) = 127.605105 -0.000145 -3.172550 124.432556 13 B(5,1,6) = 128.592176 0.000030 0.570823 129.162999 14 B(5,2,7) = 127.823574 -0.000060 -1.674808 126.148766 15 D(1,5,2,7) = -0.022097 0.000001 0.282402 0.260305 16 D(1,6,4,3) = -0.008980 0.000002 1.060875 1.051895 17 D(2,5,1,6) = 0.000000 -0.000000 0.000000 0.000000 18 D(2,7,3,4) = 0.019349 0.000004 1.730764 1.750114 19 D(3,7,2,5) = 0.008980 -0.000002 -1.060875 -1.051895 20 D(4,6,1,5) = 0.022097 -0.000001 -0.282402 -0.260305 21 D(6,4,3,7) = -0.019349 -0.000004 -1.730764 -1.750114 --------------------------------------------------------------------------- Successfully symmetrized geometry. ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). --------------------------------------------------------------------------------------------- Step Total Energy Delta E MAX Force RMS Force MAX Disp RMS Disp --------------------------------------------------------------------------------------------- Convergence Criteria 1.00e-06 * 3.00e-04 * o 1.20e-03 * o --------------------------------------------------------------------------------------------- 5 -265.76569408 -7.42e-05 1.90e-03 8.26e-04 o 5.54e-02 2.39e-02 o ~ --------------------------------------------------------------------------------------------- Writing optimization data to binary file. Structure for next step: Cartesian Geometry (in Angstrom) C -1.3396592741 0.0052079844 0.7046138900 C -0.3781495895 0.0018115269 -1.4877735250 C 1.5459266433 0.0017199009 0.0000000000 C 0.9448455420 -0.0078794618 1.1409827278 C -1.3396592741 0.0052079844 -0.7046138900 C -0.3781495895 0.0018115269 1.4877735250 C 0.9448455420 -0.0078794618 -1.1409827278 -------------------------- OPTKING Finished Execution -------------------------- Structure for next step: Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: C -1.339659279393 0.005207984448 0.704613892741 C -0.378149590998 0.001811526929 -1.487773530803 C 1.545926649409 0.001719900928 0.000000000000 C 0.944845545687 -0.007879461840 1.140982732237 C -1.339659279393 0.005207984448 -0.704613892741 C -0.378149590998 0.001811526929 1.487773530803 C 0.944845545687 -0.007879461840 -1.140982732237 Scratch directory: /home/tmp/ Scratch directory: /home/tmp/ gradient() will perform analytic gradient computation. *** tstart() called on node21 *** at Tue May 2 14:52:41 2023 => Loading Basis Set <= Name: DEF2-TZVP Role: ORBITAL Keyword: BASIS atoms 1-7 entry C line 123 file /home/smmacg1/psi4/objdir/stage/share/psi4/basis/def2-tzvp.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 28 Threads, 114440 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.339659279393 0.005207984448 0.704613892741 12.000000000000 C -0.378149590998 0.001811526929 -1.487773530803 12.000000000000 C 1.545926649409 0.001719900928 0.000000000000 12.000000000000 C 0.944845545687 -0.007879461840 1.140982732237 12.000000000000 C -1.339659279393 0.005207984448 -0.704613892741 12.000000000000 C -0.378149590998 0.001811526929 1.487773530803 12.000000000000 C 0.944845545687 -0.007879461840 -1.140982732237 12.000000000000 Running in cs symmetry. Rotational constants: A = 0.17508 B = 0.17449 C = 0.08739 [cm^-1] Rotational constants: A = 5248.82916 B = 5231.07441 C = 2619.99889 [MHz] Nuclear repulsion = 203.101641373901487 Charge = 0 Multiplicity = 1 Electrons = 42 Nalpha = 21 Nbeta = 21 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-10 Density threshold = 1.00e-10 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DEF2-TZVP Blend: DEF2-TZVP Number of shells: 77 Number of basis functions: 217 Number of Cartesian functions: 252 Spherical Harmonics?: true Max angular momentum: 3 => Loading Basis Set <= Name: DEF2-TZVP Role: ORBITAL Keyword: BASIS atoms 1-7 entry C line 123 file /home/smmacg1/psi4/objdir/stage/share/psi4/basis/def2-tzvp.gbs Reading orbitals from file /home/tmp/C--7.default.2989.180.npy, no projection. ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 7 Number of AO shells: 77 Number of primitives: 140 Number of atomic orbitals: 252 Number of basis functions: 217 Integral cutoff 1.00e-12 Number of threads: 28 Performing in-core PK Using 559488062 doubles for integral storage. We computed 7444709 shell quartets total. Whereas there are 4510506 unique shell quartets. 65.05 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 85830 Schwarz Cutoff: 1E-12 OpenMP threads: 28 Minimum eigenvalue in the overlap matrix is 3.7547212971E-05. Reciprocal condition number of the overlap matrix is 4.7210466568E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 114 114 12 12 12 0 A" 103 103 9 9 9 0 ------------------------------------------------------- Total 217 217 21 21 21 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter 0: -264.57668019981656 -2.64577e+02 5.96723e-04 @RHF iter 1: -264.58601830016204 -9.33810e-03 8.27895e-05 DIIS @RHF iter 2: -264.58623358306647 -2.15283e-04 5.47447e-05 DIIS @RHF iter 3: -264.58631494217639 -8.13591e-05 3.66553e-05 DIIS @RHF iter 4: -264.58639097567232 -7.60335e-05 1.81346e-05 DIIS @RHF iter 5: -264.58642562626591 -3.46506e-05 1.32662e-05 DIIS @RHF iter 6: -264.58645118601453 -2.55597e-05 1.03622e-05 DIIS @RHF iter 7: -264.58647056344074 -1.93774e-05 9.60660e-06 DIIS @RHF iter 8: -264.58649367317901 -2.31097e-05 8.96573e-06 DIIS @RHF iter 9: -264.58654565177835 -5.19786e-05 7.70543e-06 DIIS @RHF iter 10: -264.58663459942989 -8.89477e-05 5.20231e-06 DIIS @RHF iter 11: -264.58665627896693 -2.16795e-05 3.79573e-06 DIIS @RHF iter 12: -264.58667089358175 -1.46146e-05 2.23537e-06 DIIS @RHF iter 13: -264.58667407222822 -3.17865e-06 1.42988e-06 DIIS @RHF iter 14: -264.58667498874041 -9.16512e-07 1.02828e-06 DIIS @RHF iter 15: -264.58667528821780 -2.99477e-07 6.69589e-07 DIIS @RHF iter 16: -264.58667539185711 -1.03639e-07 3.72113e-07 DIIS @RHF iter 17: -264.58667542224845 -3.03913e-08 1.70442e-07 DIIS @RHF iter 18: -264.58667542390452 -1.65608e-09 7.49411e-08 DIIS @RHF iter 19: -264.58667542415225 -2.47724e-10 2.99129e-08 DIIS @RHF iter 20: -264.58667542414202 1.02318e-11 1.44566e-08 DIIS @RHF iter 21: -264.58667542417493 -3.29123e-11 6.36348e-09 DIIS @RHF iter 22: -264.58667542418607 -1.11413e-11 2.97999e-09 DIIS @RHF iter 23: -264.58667542419181 -5.74119e-12 1.27365e-09 DIIS @RHF iter 24: -264.58667542419255 -7.38964e-13 8.51703e-10 DIIS @RHF iter 25: -264.58667542419346 -9.09495e-13 6.22582e-10 DIIS @RHF iter 26: -264.58667542419346 0.00000e+00 4.03700e-10 DIIS @RHF iter 27: -264.58667542419374 -2.84217e-13 3.14834e-10 DIIS @RHF iter 28: -264.58667542419363 1.13687e-13 2.42493e-10 DIIS @RHF iter 29: -264.58667542419363 0.00000e+00 1.50753e-10 DIIS @RHF iter 30: -264.58667542419397 -3.41061e-13 1.19574e-10 DIIS @RHF iter 31: -264.58667542419380 1.70530e-13 6.80180e-11 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -11.317364 1App -11.317316 2Ap -11.315167 3Ap -11.312018 2App -11.311123 3App -11.297189 4Ap -11.297067 5Ap -1.205889 4App -1.088744 6Ap -1.088381 5App -0.900411 7Ap -0.864992 8Ap -0.731658 6App -0.730752 9Ap -0.585341 10Ap -0.563615 7App -0.462656 11Ap -0.462091 8App -0.411874 12Ap -0.411058 9App -0.248125 Virtual: 13Ap 0.023829 10App 0.028111 11App 0.045533 14Ap 0.052855 15Ap 0.064393 16Ap 0.215220 12App 0.255499 17Ap 0.255794 13App 0.288621 18Ap 0.291792 19Ap 0.306107 20Ap 0.322712 14App 0.326181 15App 0.336303 21Ap 0.337568 22Ap 0.345727 16App 0.352494 23Ap 0.353430 24Ap 0.387591 17App 0.387762 18App 0.421659 19App 0.424247 20App 0.429768 25Ap 0.437454 26Ap 0.442925 27Ap 0.457606 21App 0.512466 28Ap 0.514481 22App 0.548199 29Ap 0.548800 23App 0.602785 30Ap 0.602956 31Ap 0.607179 24App 0.624837 25App 0.639464 32Ap 0.640070 33Ap 0.709705 26App 0.716848 34Ap 0.718044 27App 0.775622 35Ap 0.786724 28App 0.867447 36Ap 0.875864 37Ap 0.876582 29App 0.877587 38Ap 0.942648 30App 0.948995 39Ap 1.065278 31App 1.086195 40Ap 1.087136 32App 1.101212 41Ap 1.171569 42Ap 1.187051 33App 1.193429 34App 1.208500 35App 1.233210 43Ap 1.252688 44Ap 1.280178 36App 1.284302 37App 1.295429 45Ap 1.297822 38App 1.311643 46Ap 1.318844 47Ap 1.385452 39App 1.388297 48Ap 1.452649 40App 1.454018 41App 1.576067 49Ap 1.596899 50Ap 1.608298 51Ap 1.650873 42App 1.651085 52Ap 1.657177 43App 1.677740 53Ap 1.731163 44App 1.738701 54Ap 1.739576 45App 1.747630 55Ap 1.762618 46App 1.764071 56Ap 1.789371 57Ap 1.797524 47App 1.870004 58Ap 1.870877 48App 1.892270 49App 2.005646 59Ap 2.015818 50App 2.024313 60Ap 2.124374 51App 2.137215 61Ap 2.149066 52App 2.168849 62Ap 2.172762 53App 2.233312 63Ap 2.306764 54App 2.411203 64Ap 2.519637 55App 2.521307 65Ap 2.554733 66Ap 2.605151 56App 2.606335 67Ap 2.622949 57App 2.666011 68Ap 2.666608 69Ap 2.671906 58App 2.674187 59App 2.725188 70Ap 2.733797 71Ap 2.735927 60App 2.738725 61App 2.829282 72Ap 2.829293 73Ap 2.874521 62App 2.907207 74Ap 2.915750 75Ap 3.005162 63App 3.087427 76Ap 3.094993 77Ap 3.098556 64App 3.100240 78Ap 3.103812 65App 3.121042 79Ap 3.140778 66App 3.163598 67App 3.186662 80Ap 3.211286 68App 3.211813 81Ap 3.243030 82Ap 3.245004 69App 3.246305 83Ap 3.270335 84Ap 3.284189 70App 3.302473 71App 3.394223 85Ap 3.409646 72App 3.472429 86Ap 3.473262 87Ap 3.508787 73App 3.512899 88Ap 3.522786 74App 3.538160 89Ap 3.552516 75App 3.553222 76App 3.605454 90Ap 3.626229 77App 3.724046 91Ap 3.726671 78App 3.807039 92Ap 3.841369 79App 3.849977 80App 3.905850 81App 3.968403 93Ap 3.986996 94Ap 3.996808 82App 4.023250 95Ap 4.043532 83App 4.071555 84App 4.124710 96Ap 4.161509 85App 4.171909 97Ap 4.188692 98Ap 4.486447 86App 4.489280 99Ap 4.542668 87App 4.578823 100Ap 4.617759 101Ap 4.655654 88App 4.655772 89App 4.673397 102Ap 4.687956 103Ap 4.801162 90App 4.807342 104Ap 4.853385 91App 4.855694 105Ap 4.929962 92App 4.941868 106Ap 5.091086 93App 5.098985 94App 5.146709 107Ap 5.200593 95App 5.223676 96App 5.259273 108Ap 5.433309 109Ap 5.461874 97App 5.485493 98App 5.604437 99App 5.805082 110Ap 5.806456 100App 5.933124 111Ap 22.540297 101App 23.314478 112Ap 23.448803 102App 23.718214 113Ap 23.933617 114Ap 24.143801 103App 24.197845 Final Occupation by Irrep: Ap App DOCC [ 12, 9 ] @RHF Final Energy: -264.58667542419380 => Energetics <= Nuclear Repulsion Energy = 203.1016413739014865 One-Electron Energy = -757.5309672357045656 Two-Electron Energy = 289.8426504376093362 Total Energy = -264.5866754241937997 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: -0.0000 Y: -0.0000 Z: -0.0000 Electronic Dipole Moment: [e a0] X: -0.1507 Y: 0.1516 Z: 0.0000 Dipole Moment: [e a0] X: -0.1507 Y: 0.1516 Z: -0.0000 Total: 0.2137 Dipole Moment: [D] X: -0.3829 Y: 0.3853 Z: -0.0000 Total: 0.5432 *** tstop() called on node21 at Tue May 2 14:53:16 2023 Module time: user time = 314.06 seconds = 5.23 minutes system time = 7.07 seconds = 0.12 minutes total time = 35 seconds = 0.58 minutes Total time: user time = 75297.04 seconds = 1254.95 minutes system time = 5962.06 seconds = 99.37 minutes total time = 6852 seconds = 114.20 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 28 Number of atoms: 7 Number of AO shells: 77 Number of SO shells: 44 Number of primitives: 140 Number of atomic orbitals: 252 Number of basis functions: 217 Number of irreps: 2 Integral cutoff 1.00e-12 Number of functions per irrep: [ 114 103 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 135321842 non-zero two-electron integrals. Stored in file 33. *** tstart() called on node21 *** at Tue May 2 14:53:33 2023 Wfn Parameters: -------------------- Wavefunction = CCSD Number of irreps = 2 Number of MOs = 217 Number of active MOs = 217 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ Ap 114 0 12 0 102 0 App 103 0 9 0 94 0 Transforming integrals... IWL integrals will be deleted. (OO|OO)... 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. (OO|OV)... Starting second half-transformation. Two-electron integral transformation complete. (OO|VV)... Starting second half-transformation. Two-electron integral transformation complete. (OV|OO)... Starting first half-transformation. Sorting half-transformed integrals. First half integral transformation complete. Starting second half-transformation. Two-electron integral transformation complete. (OV|OV)... Starting second half-transformation. Two-electron integral transformation complete. (OV|VV)... Starting second half-transformation. Two-electron integral transformation complete. (VV|OO)... Starting first half-transformation. Sorting half-transformed integrals. First half integral transformation complete. Starting second half-transformation. Two-electron integral transformation complete. (VV|OV)... Starting second half-transformation. Two-electron integral transformation complete. (VV|VV)... Starting second half-transformation. Two-electron integral transformation complete. Frozen core energy = 0.00000000000000 Size of irrep 0 of integrals: 370.178 (MW) / 2961.421 (MB) Size of irrep 1 of integrals: 367.719 (MW) / 2941.752 (MB) Total: 737.897 (MW) / 5903.173 (MB) Size of irrep 0 of integrals: 39.827 (MW) / 318.614 (MB) Size of irrep 1 of integrals: 39.234 (MW) / 313.873 (MB) Total: 79.061 (MW) / 632.487 (MB) Size of irrep 0 of tijab amplitudes: 4.329 (MW) / 34.632 (MB) Size of irrep 1 of tijab amplitudes: 4.142 (MW) / 33.136 (MB) Total: 8.471 (MW) / 67.768 (MB) Nuclear Rep. energy = 203.10164137390149 SCF energy = -264.58667542419380 One-electron energy = -757.53096722415592 Two-electron energy = 289.84265042606000 Reference energy = -264.58667542419442 *** tstop() called on node21 at Tue May 2 14:55:30 2023 Module time: user time = 419.16 seconds = 6.99 minutes system time = 67.67 seconds = 1.13 minutes total time = 117 seconds = 1.95 minutes Total time: user time = 75731.52 seconds = 1262.19 minutes system time = 6034.56 seconds = 100.58 minutes total time = 6986 seconds = 116.43 minutes ************************** * * * CCENERGY * * * ************************** Nuclear Rep. energy (wfn) = 203.101641373901487 SCF energy (wfn) = -264.586675424193800 Reference energy (file100) = -264.586675424194425 Input parameters: ----------------- Wave function = CCSD Reference wfn = RHF Brueckner = No Memory (Mbytes) = 120000.0 Maxiter = 2000 R_Convergence = 1.0e-07 E_Convergence = 1.0e-08 Restart = Yes DIIS = Yes AO Basis = NONE ABCD = NEW Cache Level = 2 Cache Type = LOW Print Level = 1 Num. of threads = 28 # Amps to Print = 10 Print MP2 Amps? = No Analyze T2 Amps = No Print Pair Ener = No Local CC = No SCS-MP2 = False SCSN-MP2 = False SCS-CCSD = False MP2 correlation energy -1.1887178391413125 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- 0 -1.188717839141312 0.000e+00 0.000000 0.000000 0.000000 0.206809 1 -1.117529696587231 1.571e-01 0.016101 0.054507 0.054507 0.185887 2 -1.165064286812296 7.386e-02 0.015930 0.054252 0.054252 0.205800 3 -1.179317955811237 3.249e-02 0.020828 0.075306 0.075306 0.217256 4 -1.179233961492884 1.246e-02 0.022370 0.081486 0.081486 0.220457 5 -1.179322638979452 7.054e-03 0.023394 0.086868 0.086868 0.221991 6 -1.179626397160890 3.108e-03 0.023835 0.089051 0.089051 0.222302 7 -1.179595125127915 2.413e-03 0.023956 0.089617 0.089617 0.222199 8 -1.179563218987317 2.008e-03 0.024052 0.089877 0.089877 0.222170 9 -1.179558443897782 2.123e-03 0.024034 0.089858 0.089858 0.222163 10 -1.179562696112791 2.134e-03 0.024051 0.089854 0.089854 0.222174 11 -1.179599382535905 2.145e-03 0.023879 0.089986 0.089986 0.222049 12 -1.179483672790939 2.033e-03 0.025033 0.090593 0.090593 0.221672 13 -1.179451020183521 1.790e-03 0.025338 0.090628 0.090628 0.221613 14 -1.179299455181169 1.696e-03 0.026805 0.092848 0.092848 0.221483 15 -1.179158446306356 1.499e-03 0.029998 0.126019 0.126019 0.221490 16 -1.179169400722803 1.703e-03 0.029888 0.124897 0.124897 0.221476 17 -1.179148411345511 1.180e-03 0.032197 0.146012 0.146012 0.221688 18 -1.179247715316885 1.217e-03 0.031831 0.142336 0.142336 0.221729 19 -1.179215451677122 1.418e-03 0.033357 0.155805 0.155805 0.221835 20 -1.179237330022517 1.012e-03 0.034062 0.161580 0.161580 0.221925 21 -1.179174759617640 7.205e-04 0.035106 0.170272 0.170272 0.221966 22 -1.179136480372902 5.046e-04 0.036019 0.177823 0.177823 0.222054 23 -1.179129167635173 2.011e-04 0.036123 0.178664 0.178664 0.222076 24 -1.179127399870034 1.219e-04 0.036257 0.179767 0.179767 0.222095 25 -1.179132137154040 6.732e-05 0.036271 0.179883 0.179883 0.222102 26 -1.179132137036170 5.471e-05 0.036269 0.179846 0.179846 0.222102 27 -1.179132697158372 3.305e-05 0.036261 0.179775 0.179775 0.222100 28 -1.179132058203942 2.601e-05 0.036228 0.179502 0.179502 0.222095 29 -1.179131358205861 2.382e-05 0.036201 0.179269 0.179269 0.222091 30 -1.179132482308939 1.743e-05 0.036173 0.179029 0.179029 0.222088 31 -1.179133846577757 1.442e-05 0.036125 0.178623 0.178623 0.222084 32 -1.179135036090266 8.699e-06 0.036099 0.178405 0.178405 0.222083 33 -1.179136551701181 6.745e-06 0.036062 0.178095 0.178095 0.222079 34 -1.179136591619017 2.838e-06 0.036059 0.178068 0.178068 0.222079 35 -1.179136640529583 1.495e-06 0.036052 0.178014 0.178014 0.222078 36 -1.179136646633919 7.977e-07 0.036050 0.177997 0.177997 0.222078 37 -1.179136590991701 4.071e-07 0.036052 0.178010 0.178010 0.222078 38 -1.179136619973844 2.074e-07 0.036051 0.178001 0.178001 0.222078 39 -1.179136616307429 9.895e-08 0.036051 0.178005 0.178005 0.222078 40 -1.179136614317237 3.555e-08 0.036051 0.178005 0.178005 0.222078 Iterations converged. Largest TIA Amplitudes: 20 102 0.1639254956 11 1 -0.0528828162 11 0 0.0524723149 10 2 0.0497672040 19 103 0.0489947810 20 103 -0.0461351386 9 1 0.0409685350 18 105 -0.0330722696 10 5 -0.0328652765 11 4 0.0269290989 Largest TIjAb Amplitudes: 19 19 0 0 -0.0656604737 11 11 1 1 -0.0513347688 11 11 102 102 -0.0489677381 19 19 103 103 -0.0488188740 18 18 2 2 -0.0446939461 10 10 2 2 -0.0437563215 11 11 0 0 -0.0425738891 9 19 0 103 -0.0356649969 19 9 103 0 -0.0356649969 9 9 103 103 -0.0350879533 SCF energy (wfn) = -264.586675424193800 Reference energy (file100) = -264.586675424194425 Opposite-spin MP2 correlation energy = -0.886046424464562 Same-spin MP2 correlation energy = -0.302671414676750 Singles MP2 correlation energy = -0.000000000000000 MP2 correlation energy = -1.188717839141312 * MP2 total energy = -265.775393263335729 Opposite-spin CCSD correlation energy = -0.924630755800087 Same-spin CCSD correlation energy = -0.254505858517135 Singles CCSD correlation energy = 0.000000000000000 CCSD correlation energy = -1.179136614317237 * CCSD total energy = -265.765812038511683 ************************** * * * CCHBAR * * * ************************** ************************** * CCLAMBDA * ************************** Nuclear Rep. energy (wfn) = 203.101641373901487 Reference (wfn) = 0 SCF energy (wfn) = -264.586675424193800 Reference energy (CC_INFO) = -264.586675424194425 CCSD energy (CC_INFO) = -1.179136614317237 Total CCSD energy (CC_INFO) = -265.765812038511683 Input parameters: ----------------- Maxiter = 2000 Convergence = 1.0e-07 Restart = No Cache Level = 2 Model III = No DIIS = Yes AO Basis = No ABCD = NEW Local CC = No Parameters for left-handed eigenvectors: Irr Root Ground-State? EOM energy R0 1 0 0 Yes 0.0000000000 1.0000000000 Labels for eigenvector 1: LIA 0 -1, Lia 0 -1, LIJAB 0 -1, Lijab 0 -1, LIjAb 0 -1, 2LIjAb - LIjbA 0 -1 Symmetry of left-hand state: Ap Symmetry of left-hand eigenvector: Ap Solving Lambda Equations ------------------------ Iter PseudoEnergy or Norm RMS ---- --------------------- -------- 0 -1.179390638945355 8.015e-08 1 -1.109544925660034 5.564e-02 2 -1.109243723156145 1.674e-02 3 -1.106503211715922 8.828e-03 4 -1.106109174411256 4.722e-03 5 -1.106522520498838 3.027e-03 6 -1.106614958293262 2.461e-03 7 -1.106734975273385 2.394e-03 8 -1.106774733578121 2.384e-03 9 -1.106471695442397 2.389e-03 10 -1.104539096835353 2.332e-03 11 -1.100288660784531 1.990e-03 12 -1.097297579622600 1.173e-03 13 -1.096762331114287 5.915e-04 14 -1.096307069704209 4.964e-04 15 -1.096350230564024 3.934e-04 16 -1.096282880242385 3.716e-04 17 -1.096265304185218 3.402e-04 18 -1.096274783423366 3.124e-04 19 -1.096220408278089 2.621e-04 20 -1.096174706069000 1.911e-04 21 -1.096087950671497 8.880e-05 22 -1.096052377853335 4.866e-05 23 -1.096045425237836 2.500e-05 24 -1.096041912023607 1.682e-05 25 -1.096049124254160 1.016e-05 26 -1.096053536242954 7.044e-06 27 -1.096060278052157 5.258e-06 28 -1.096065663671594 3.677e-06 29 -1.096068518770817 2.579e-06 30 -1.096073211189034 2.022e-06 31 -1.096074708797382 1.005e-06 32 -1.096075238088008 4.706e-07 33 -1.096075318020528 2.668e-07 34 -1.096075357162514 1.593e-07 35 -1.096075356118633 9.811e-08 Largest LIA Amplitudes: 20 102 0.3188924734 20 103 -0.1166011888 20 107 0.0507085317 10 2 0.0465921628 11 0 0.0449386367 11 1 -0.0395904173 18 103 -0.0358859652 19 103 0.0350042595 9 1 0.0299191072 10 1 -0.0287628175 Largest LIjAb Amplitudes: 19 19 0 0 -0.0605777946 11 11 1 1 -0.0450452367 19 19 103 103 -0.0429465150 18 18 2 2 -0.0413438862 10 10 2 2 -0.0395030454 11 11 102 102 -0.0393130062 11 11 0 0 -0.0378609400 9 19 0 103 -0.0333528220 19 9 103 0 -0.0333528220 9 9 103 103 -0.0325904717 Iterations converged. Overlap = 0.40730578409 ************************** * * * CCDENSITY * * * ************************** Input parameters: ----------------- Wave function = CCSD Reference wfn = RHF Dertype = 1 Tolerance = 1.0e-14 Cache Level = 2 AO Basis = No OPDM Only = No Relax OPDM = Yes Compute Xi = No Use Zeta = No Xi connected = Yes Compute NO = No Nuclear Rep. energy (wfn) = 203.101641373901487 SCF energy (wfn) = -264.586675424193800 Reference energy (file100) = -264.586675424194425 CCSD energy (CC_INFO) = -1.179136614317237 Total CCSD energy (CC_INFO) = -265.765812038511683 Number of States = 1 Ground? State EOM Energy R0 Yes 0 Ap 0.0000000000 1.00000000 Virial Theorem Data: -------------------- Kinetic energy (ref) = 264.136809777367148 Kinetic energy (corr) = 1.533081469276217 Kinetic energy (total) = 265.669891246643374 -V/T (ref) = 2.001703153934533 -V/T (corr) = 1.769128476175451 -V/T (total) = 2.000361052550661 Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z ------------ ----------------- ----------------- ----------------- C -2.531589139482 0.009841664272 1.331527281474 C -0.714599161440 0.003423289764 -2.811484509924 C 2.921377977430 0.003250141716 0.000000000000 C 1.785499312207 -0.014890024894 2.156144877804 C -2.531589139482 0.009841664272 -1.331527281474 C -0.714599161440 0.003423289764 2.811484509924 C 1.785499312207 -0.014890024894 -2.156144877804 Presorting MO-basis TPDM. Sorting File: MO TPDM (AA|AA) nbuckets = 1 Starting first half-transformation. Sorting half-transformed TPDM. First half integral transformation complete. -Total gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.002495591622 -0.000616084891 0.001668628300 2 -0.001840326345 0.000858142420 -0.002306311672 3 0.005990224780 -0.000760481270 0.000000000000 4 -0.003650377665 0.000138183105 -0.003595701764 5 0.002495591622 -0.000616084891 -0.001668628300 6 -0.001840326345 0.000858142420 0.002306311672 7 -0.003650377665 0.000138183105 0.003595701764 ----------------------------------------- OPTKING 2.0: for geometry optimizations - R.A. King, Bethel University ----------------------------------------- Previous internal coordinate definitions found. ---Fragment 1 Geometry and Gradient--- C -2.5315891395 0.0098416643 1.3315272815 C -0.7145991614 0.0034232898 -2.8114845099 C 2.9213779774 0.0032501417 0.0000000000 C 1.7854993122 -0.0148900249 2.1561448778 C -2.5315891395 0.0098416643 -1.3315272815 C -0.7145991614 0.0034232898 2.8114845099 C 1.7854993122 -0.0148900249 -2.1561448778 0.0024955916 -0.0006160849 0.0016686283 -0.0018403263 0.0008581424 -0.0023063117 0.0059902248 -0.0007604813 0.0000000000 -0.0036503777 0.0001381831 -0.0035957018 0.0024955916 -0.0006160849 -0.0016686283 -0.0018403263 0.0008581424 0.0023063117 -0.0036503777 0.0001381831 0.0035957018 ---Fragment 1 Intrafragment Coordinates--- - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,5) = 2.663055 1.409228 R(1,6) = 2.343452 1.240101 R(2,5) = 2.343452 1.240101 R(2,7) = 2.584627 1.367726 R(3,4) = 2.437111 1.289664 R(3,7) = 2.437111 1.289664 R(4,6) = 2.584627 1.367726 B(1,5,2) = 2.254320 129.162999 B(1,6,4) = 2.201711 126.148766 B(2,7,3) = 2.311899 132.462074 B(3,4,6) = 2.311899 132.462074 B(4,3,7) = 2.171758 124.432556 B(5,1,6) = 2.254320 129.162999 B(5,2,7) = 2.201711 126.148766 D(1,5,2,7) = 0.004543 0.260305 D(1,6,4,3) = 0.018359 1.051895 D(2,5,1,6) = -0.000000 -0.000000 D(2,7,3,4) = 0.030545 1.750114 D(3,7,2,5) = -0.018359 -1.051895 D(4,6,1,5) = -0.004543 -0.260305 D(6,4,3,7) = -0.030545 -1.750114 Current energy : -265.7658120385 Energy change for the previous step: Projected : 0.0007799623 Actual : -0.0001179580 Performing BFGS update. Previous computed or guess Hessian on step 1. Steps to be used in Hessian update: 5 4 Taking RFO optimization step. Going to follow RFO solution 1. Using RFO vector 1. Norm of target step-size 0.08719 Projected energy change by RFO approximation: 0.0014280662 Back-transformation to cartesian coordinates... Could not converge backtransformation. Using first guess instead. --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- --------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ 1 R(1,5) = 1.409228 -0.013648 -0.004579 1.404649 2 R(1,6) = 1.240101 0.016018 0.001547 1.241649 3 R(2,5) = 1.240101 0.016018 0.001547 1.241649 4 R(2,7) = 1.367726 0.000365 -0.001197 1.366529 5 R(3,4) = 1.289664 -0.002167 -0.000331 1.289333 6 R(3,7) = 1.289664 -0.002167 -0.000331 1.289333 7 R(4,6) = 1.367726 0.000365 -0.001197 1.366529 8 B(1,5,2) = 129.162999 -0.000083 -0.470936 128.692063 9 B(1,6,4) = 126.148766 0.000197 1.415018 127.563784 10 B(2,7,3) = 132.462074 -0.000277 -2.222533 130.239541 11 B(3,4,6) = 132.462074 -0.000277 -2.222533 130.239541 12 B(4,3,7) = 124.432556 0.000324 2.568611 127.001166 13 B(5,1,6) = 129.162999 -0.000083 -0.470936 128.692063 14 B(5,2,7) = 126.148766 0.000197 1.415018 127.563784 15 D(1,5,2,7) = 0.260305 -0.000011 -0.666399 -0.406093 16 D(1,6,4,3) = 1.051895 -0.000006 -0.914911 0.136984 17 D(2,5,1,6) = 0.000000 -0.000000 0.000000 0.000000 18 D(2,7,3,4) = 1.750114 0.000009 -0.741477 1.008637 19 D(3,7,2,5) = -1.051895 0.000006 0.914911 -0.136984 20 D(4,6,1,5) = -0.260305 0.000011 0.666399 0.406093 21 D(6,4,3,7) = -1.750114 -0.000009 0.741477 -1.008637 --------------------------------------------------------------------------- Successfully symmetrized geometry. ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). --------------------------------------------------------------------------------------------- Step Total Energy Delta E MAX Force RMS Force MAX Disp RMS Disp --------------------------------------------------------------------------------------------- Convergence Criteria 1.00e-06 * 3.00e-04 * o 1.20e-03 * o --------------------------------------------------------------------------------------------- 6 -265.76581204 -1.18e-04 4.26e-03 1.86e-03 o 4.48e-02 1.90e-02 o ~ --------------------------------------------------------------------------------------------- Writing optimization data to binary file. Structure for next step: Cartesian Geometry (in Angstrom) C -1.3432708487 0.0070445575 0.7023244602 C -0.3741813759 -0.0015746349 -1.4785218352 C 1.5284698722 0.0004661174 0.0000000000 C 0.9532172885 -0.0057029813 1.1538739461 C -1.3432708487 0.0070445575 -0.7023244602 C -0.3741813759 -0.0015746349 1.4785218352 C 0.9532172885 -0.0057029813 -1.1538739461 -------------------------- OPTKING Finished Execution -------------------------- Structure for next step: Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: C -1.343270853932 0.007044557562 0.702324462984 C -0.374181377403 -0.001574634897 -1.478521841058 C 1.528469878202 0.000466117373 0.000000000000 C 0.953217292234 -0.005702981351 1.153873950624 C -1.343270853932 0.007044557562 -0.702324462984 C -0.374181377403 -0.001574634897 1.478521841058 C 0.953217292234 -0.005702981351 -1.153873950624 Scratch directory: /home/tmp/ Scratch directory: /home/tmp/ gradient() will perform analytic gradient computation. *** tstart() called on node21 *** at Tue May 2 15:18:05 2023 => Loading Basis Set <= Name: DEF2-TZVP Role: ORBITAL Keyword: BASIS atoms 1-7 entry C line 123 file /home/smmacg1/psi4/objdir/stage/share/psi4/basis/def2-tzvp.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 28 Threads, 114440 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.343270853932 0.007044557562 0.702324462984 12.000000000000 C -0.374181377403 -0.001574634897 -1.478521841058 12.000000000000 C 1.528469878202 0.000466117373 0.000000000000 12.000000000000 C 0.953217292234 -0.005702981351 1.153873950624 12.000000000000 C -1.343270853932 0.007044557562 -0.702324462984 12.000000000000 C -0.374181377403 -0.001574634897 1.478521841058 12.000000000000 C 0.953217292234 -0.005702981351 -1.153873950624 12.000000000000 Running in cs symmetry. Rotational constants: A = 0.17513 B = 0.17467 C = 0.08745 [cm^-1] Rotational constants: A = 5250.25737 B = 5236.60241 C = 2621.73421 [MHz] Nuclear repulsion = 203.148058458274988 Charge = 0 Multiplicity = 1 Electrons = 42 Nalpha = 21 Nbeta = 21 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-10 Density threshold = 1.00e-10 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DEF2-TZVP Blend: DEF2-TZVP Number of shells: 77 Number of basis functions: 217 Number of Cartesian functions: 252 Spherical Harmonics?: true Max angular momentum: 3 => Loading Basis Set <= Name: DEF2-TZVP Role: ORBITAL Keyword: BASIS atoms 1-7 entry C line 123 file /home/smmacg1/psi4/objdir/stage/share/psi4/basis/def2-tzvp.gbs Reading orbitals from file /home/tmp/C--7.default.2989.180.npy, no projection. ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 7 Number of AO shells: 77 Number of primitives: 140 Number of atomic orbitals: 252 Number of basis functions: 217 Integral cutoff 1.00e-12 Number of threads: 28 Performing in-core PK Using 559488062 doubles for integral storage. We computed 7443839 shell quartets total. Whereas there are 4510506 unique shell quartets. 65.03 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 85830 Schwarz Cutoff: 1E-12 OpenMP threads: 28 Minimum eigenvalue in the overlap matrix is 3.6075463708E-05. Reciprocal condition number of the overlap matrix is 4.5314770018E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 114 114 12 12 12 0 A" 103 103 9 9 9 0 ------------------------------------------------------- Total 217 217 21 21 21 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter 0: -264.59118245590162 -2.64591e+02 4.82015e-04 @RHF iter 1: -264.58434259082230 6.83987e-03 6.26206e-05 DIIS @RHF iter 2: -264.58447903112938 -1.36440e-04 3.57896e-05 DIIS @RHF iter 3: -264.58452665420981 -4.76231e-05 2.61617e-05 DIIS @RHF iter 4: -264.58455906869688 -3.24145e-05 1.30360e-05 DIIS @RHF iter 5: -264.58457188551296 -1.28168e-05 7.04058e-06 DIIS @RHF iter 6: -264.58457713339840 -5.24789e-06 3.70122e-06 DIIS @RHF iter 7: -264.58457889640374 -1.76301e-06 3.15493e-06 DIIS @RHF iter 8: -264.58458033032394 -1.43392e-06 2.98333e-06 DIIS @RHF iter 9: -264.58458224865774 -1.91833e-06 2.90662e-06 DIIS @RHF iter 10: -264.58458626022116 -4.01156e-06 2.83357e-06 DIIS @RHF iter 11: -264.58459049614288 -4.23592e-06 2.77984e-06 DIIS @RHF iter 12: -264.58459502185963 -4.52572e-06 2.74020e-06 DIIS @RHF iter 13: -264.58460557014780 -1.05483e-05 2.65651e-06 DIIS @RHF iter 14: -264.58462329647563 -1.77263e-05 2.54607e-06 DIIS @RHF iter 15: -264.58463865848654 -1.53620e-05 2.49219e-06 DIIS @RHF iter 16: -264.58463678392405 1.87456e-06 2.34502e-06 DIIS @RHF iter 17: -264.58469527832142 -5.84944e-05 1.17551e-05 DIIS @RHF iter 18: -264.58469433106836 9.47253e-07 1.07066e-05 DIIS @RHF iter 19: -264.58469423375431 9.73141e-08 1.05201e-05 DIIS @RHF iter 20: -264.58469420262827 3.11260e-08 1.04609e-05 DIIS @RHF iter 21: -264.58469419284864 9.77963e-09 1.04418e-05 DIIS @RHF iter 22: -264.58469418966428 3.18437e-09 1.04356e-05 DIIS @RHF iter 23: -264.58469418861773 1.04654e-09 1.04335e-05 DIIS @RHF iter 24: -264.58469418827224 3.45494e-10 1.04328e-05 DIIS @RHF iter 25: -264.58469418815861 1.13630e-10 1.04326e-05 DIIS @RHF iter 26: -264.58469418812115 3.74598e-11 1.04325e-05 DIIS @RHF iter 27: -264.58469418810864 1.25056e-11 1.04325e-05 DIIS @RHF iter 28: -264.58469418810404 4.60432e-12 1.04325e-05 DIIS @RHF iter 29: -264.58469418810341 6.25278e-13 1.04325e-05 DIIS @RHF iter 30: -264.58469418810290 5.11591e-13 1.04325e-05 DIIS @RHF iter 31: -264.58469418810296 -5.68434e-14 1.04325e-05 DIIS @RHF iter 32: -264.58469418810262 3.41061e-13 1.04325e-05 DIIS @RHF iter 33: -264.58469418810279 -1.70530e-13 1.04325e-05 DIIS @RHF iter 34: -264.58469418810250 2.84217e-13 1.04325e-05 DIIS @RHF iter 35: -264.58469418810245 5.68434e-14 1.04325e-05 DIIS @RHF iter 36: -264.58469418810239 5.68434e-14 1.04325e-05 DIIS @RHF iter 37: -264.58469418810273 -3.41061e-13 1.04325e-05 DIIS @RHF iter 38: -264.58469418810216 5.68434e-13 1.04325e-05 DIIS @RHF iter 39: -264.58469418810256 -3.97904e-13 1.04325e-05 DIIS @RHF iter 40: -264.58469418810273 -1.70530e-13 1.04325e-05 DIIS @RHF iter 41: -264.58469418810267 5.68434e-14 1.04325e-05 DIIS @RHF iter 42: -264.58469418810250 1.70530e-13 1.04325e-05 DIIS @RHF iter 43: -264.58469418810262 -1.13687e-13 1.04325e-05 DIIS @RHF iter 44: -264.58469418810279 -1.70530e-13 1.04325e-05 DIIS @RHF iter 45: -264.58469418810262 1.70530e-13 1.04325e-05 DIIS @RHF iter 46: -264.58469418810228 3.41061e-13 1.04325e-05 DIIS @RHF iter 47: -264.58469418810273 -4.54747e-13 1.04325e-05 DIIS @RHF iter 48: -264.58469418810250 2.27374e-13 1.04325e-05 DIIS @RHF iter 49: -264.58469418810262 -1.13687e-13 1.04325e-05 DIIS @RHF iter 50: -264.58469418810279 -1.70530e-13 1.04325e-05 DIIS @RHF iter 51: -264.58469418810250 2.84217e-13 1.04325e-05 DIIS @RHF iter 52: -264.58469418810250 0.00000e+00 1.04325e-05 DIIS @RHF iter 53: -264.58469418810273 -2.27374e-13 1.04325e-05 DIIS @RHF iter 54: -264.58469418810267 5.68434e-14 1.04325e-05 DIIS @RHF iter 55: -264.58469418810267 0.00000e+00 1.04325e-05 DIIS @RHF iter 56: -264.58469418810250 1.70530e-13 1.04325e-05 DIIS @RHF iter 57: -264.58469418810250 0.00000e+00 1.04325e-05 DIIS @RHF iter 58: -264.58469418810273 -2.27374e-13 1.04325e-05 DIIS @RHF iter 59: -264.58469418810273 0.00000e+00 1.04325e-05 DIIS @RHF iter 60: -264.58469418810250 2.27374e-13 1.04325e-05 DIIS @RHF iter 61: -264.58469418810296 -4.54747e-13 1.04325e-05 DIIS @RHF iter 62: -264.58469418810256 3.97904e-13 1.04325e-05 DIIS @RHF iter 63: -264.58469418810250 5.68434e-14 1.04325e-05 DIIS @RHF iter 64: -264.58469418810273 -2.27374e-13 1.04325e-05 DIIS @RHF iter 65: -264.58469418810267 5.68434e-14 1.04325e-05 DIIS @RHF iter 66: -264.58469418810233 3.41061e-13 1.04325e-05 DIIS @RHF iter 67: -264.58469418810273 -3.97904e-13 1.04325e-05 DIIS @RHF iter 68: -264.58469418810273 0.00000e+00 1.04325e-05 DIIS @RHF iter 69: -264.58469418810250 2.27374e-13 1.04325e-05 DIIS @RHF iter 70: -264.58469418810256 -5.68434e-14 1.04325e-05 DIIS @RHF iter 71: -264.58469418810267 -1.13687e-13 1.04325e-05 DIIS @RHF iter 72: -264.58469418810296 -2.84217e-13 1.04325e-05 DIIS @RHF iter 73: -264.58469418810250 4.54747e-13 1.04325e-05 DIIS @RHF iter 74: -264.58469418810250 0.00000e+00 1.04325e-05 DIIS @RHF iter 75: -264.58469418810284 -3.41061e-13 1.04325e-05 DIIS @RHF iter 76: -264.58469418810250 3.41061e-13 1.04325e-05 DIIS @RHF iter 77: -264.58469418810262 -1.13687e-13 1.04325e-05 DIIS @RHF iter 78: -264.58469418810256 5.68434e-14 1.04325e-05 DIIS @RHF iter 79: -264.58469418810245 1.13687e-13 1.04325e-05 DIIS @RHF iter 80: -264.58469418810279 -3.41061e-13 1.04325e-05 DIIS @RHF iter 81: -264.58469418810233 4.54747e-13 1.04325e-05 DIIS @RHF iter 82: -264.58469418810267 -3.41061e-13 1.04325e-05 DIIS @RHF iter 83: -264.58469418810273 -5.68434e-14 1.04325e-05 DIIS @RHF iter 84: -264.58469418810250 2.27374e-13 1.04325e-05 DIIS @RHF iter 85: -264.58469418810250 0.00000e+00 1.04325e-05 DIIS @RHF iter 86: -264.58469418810273 -2.27374e-13 1.04325e-05 DIIS @RHF iter 87: -264.58469418810279 -5.68434e-14 1.04325e-05 DIIS @RHF iter 88: -264.58469418810262 1.70530e-13 1.04325e-05 DIIS @RHF iter 89: -264.58469418810284 -2.27374e-13 1.04325e-05 DIIS @RHF iter 90: -264.58469418810256 2.84217e-13 1.04325e-05 DIIS @RHF iter 91: -264.58469418810284 -2.84217e-13 1.04325e-05 DIIS @RHF iter 92: -264.58469418810284 0.00000e+00 1.04325e-05 DIIS @RHF iter 93: -264.58469418810222 6.25278e-13 1.04325e-05 DIIS @RHF iter 94: -264.58469418810267 -4.54747e-13 1.04325e-05 DIIS @RHF iter 95: -264.58469418810245 2.27374e-13 1.04325e-05 DIIS @RHF iter 96: -264.58469418810239 5.68434e-14 1.04325e-05 DIIS @RHF iter 97: -264.58469418810245 -5.68434e-14 1.04325e-05 DIIS @RHF iter 98: -264.58469418810267 -2.27374e-13 1.04325e-05 DIIS @RHF iter 99: -264.58469418810245 2.27374e-13 1.04325e-05 DIIS @RHF iter 100: -264.58469418810239 5.68434e-14 1.04325e-05 DIIS @RHF iter 101: -264.58469418810256 -1.70530e-13 1.04325e-05 DIIS @RHF iter 102: -264.58469418810279 -2.27374e-13 1.04325e-05 DIIS @RHF iter 103: -264.58469418810233 4.54747e-13 1.04325e-05 DIIS @RHF iter 104: -264.58469418810250 -1.70530e-13 1.04325e-05 DIIS @RHF iter 105: -264.58469418810250 0.00000e+00 1.04325e-05 DIIS @RHF iter 106: -264.58469418810273 -2.27374e-13 1.04325e-05 DIIS @RHF iter 107: -264.58469418810222 5.11591e-13 1.04325e-05 DIIS @RHF iter 108: -264.58469418810250 -2.84217e-13 1.04325e-05 DIIS @RHF iter 109: -264.58469418810250 0.00000e+00 1.04325e-05 DIIS @RHF iter 110: -264.58469418810313 -6.25278e-13 1.04325e-05 DIIS @RHF iter 111: -264.58469418810267 4.54747e-13 1.04325e-05 DIIS @RHF iter 112: -264.58469418810267 0.00000e+00 1.04325e-05 DIIS @RHF iter 113: -264.58469418810273 -5.68434e-14 1.04325e-05 DIIS @RHF iter 114: -264.58469418810284 -1.13687e-13 1.04325e-05 DIIS @RHF iter 115: -264.58469418810250 3.41061e-13 1.04325e-05 DIIS @RHF iter 116: -264.58469418810273 -2.27374e-13 1.04325e-05 DIIS @RHF iter 117: -264.58469418810250 2.27374e-13 1.04325e-05 DIIS @RHF iter 118: -264.58469418810262 -1.13687e-13 1.04325e-05 DIIS @RHF iter 119: -264.58469418810267 -5.68434e-14 1.04325e-05 DIIS @RHF iter 120: -264.58469418810228 3.97904e-13 1.04325e-05 DIIS @RHF iter 121: -264.58469418810256 -2.84217e-13 1.04325e-05 DIIS @RHF iter 122: -264.58469418810262 -5.68434e-14 1.04325e-05 DIIS @RHF iter 123: -264.58469418810245 1.70530e-13 1.04325e-05 DIIS @RHF iter 124: -264.58469418810239 5.68434e-14 1.04325e-05 DIIS @RHF iter 125: -264.58469418810250 -1.13687e-13 1.04325e-05 DIIS @RHF iter 126: -264.58469418810250 0.00000e+00 1.04325e-05 DIIS @RHF iter 127: -264.58469418810239 1.13687e-13 1.04325e-05 DIIS @RHF iter 128: -264.58469418810245 -5.68434e-14 1.04325e-05 DIIS @RHF iter 129: -264.58469418810296 -5.11591e-13 1.04325e-05 DIIS @RHF iter 130: -264.58469418810256 3.97904e-13 1.04325e-05 DIIS @RHF iter 131: -264.58469418810228 2.84217e-13 1.04325e-05 DIIS @RHF iter 132: -264.58469418810267 -3.97904e-13 1.04325e-05 DIIS @RHF iter 133: -264.58469418810256 1.13687e-13 1.04325e-05 DIIS @RHF iter 134: -264.58469418810250 5.68434e-14 1.04325e-05 DIIS @RHF iter 135: -264.58469418810262 -1.13687e-13 1.04325e-05 DIIS @RHF iter 136: -264.58469418810296 -3.41061e-13 1.04325e-05 DIIS @RHF iter 137: -264.58469418810279 1.70530e-13 1.04325e-05 DIIS @RHF iter 138: -264.58469418810256 2.27374e-13 1.04325e-05 DIIS @RHF iter 139: -264.58469418810245 1.13687e-13 1.04325e-05 DIIS @RHF iter 140: -264.58469418810256 -1.13687e-13 1.04325e-05 DIIS @RHF iter 141: -264.58469418810256 0.00000e+00 1.04325e-05 DIIS @RHF iter 142: -264.58469418810239 1.70530e-13 1.04325e-05 DIIS @RHF iter 143: -264.58469418810284 -4.54747e-13 1.04325e-05 DIIS @RHF iter 144: -264.58469418810250 3.41061e-13 1.04325e-05 DIIS @RHF iter 145: -264.58469418810228 2.27374e-13 1.04325e-05 DIIS @RHF iter 146: -264.58469418810273 -4.54747e-13 1.04325e-05 DIIS @RHF iter 147: -264.58469418810267 5.68434e-14 1.04325e-05 DIIS @RHF iter 148: -264.58469418810273 -5.68434e-14 1.04325e-05 DIIS @RHF iter 149: -264.58469418810239 3.41061e-13 1.04325e-05 DIIS @RHF iter 150: -264.58469418810228 1.13687e-13 1.04325e-05 DIIS @RHF iter 151: -264.58469418810245 -1.70530e-13 1.04325e-05 DIIS @RHF iter 152: -264.58469418810273 -2.84217e-13 1.04325e-05 DIIS @RHF iter 153: -264.58469418810262 1.13687e-13 1.04325e-05 DIIS @RHF iter 154: -264.58469418810301 -3.97904e-13 1.04325e-05 DIIS @RHF iter 155: -264.58469418810262 3.97904e-13 1.04325e-05 DIIS @RHF iter 156: -264.58469418810262 0.00000e+00 1.04325e-05 DIIS @RHF iter 157: -264.58469418810222 3.97904e-13 1.04325e-05 DIIS @RHF iter 158: -264.58469418810279 -5.68434e-13 1.04325e-05 DIIS @RHF iter 159: -264.58469418810245 3.41061e-13 1.04325e-05 DIIS @RHF iter 160: -264.58469418810279 -3.41061e-13 1.04325e-05 DIIS @RHF iter 161: -264.58469418810239 3.97904e-13 1.04325e-05 DIIS @RHF iter 162: -264.58469418810250 -1.13687e-13 1.04325e-05 DIIS @RHF iter 163: -264.58469418810267 -1.70530e-13 1.04325e-05 DIIS @RHF iter 164: -264.58469418810250 1.70530e-13 1.04325e-05 DIIS @RHF iter 165: -264.58469418810267 -1.70530e-13 1.04325e-05 DIIS @RHF iter 166: -264.58469418810284 -1.70530e-13 1.04325e-05 DIIS @RHF iter 167: -264.58469418810245 3.97904e-13 1.04325e-05 DIIS @RHF iter 168: -264.58469418810262 -1.70530e-13 1.04325e-05 DIIS @RHF iter 169: -264.58469418810216 4.54747e-13 1.04325e-05 DIIS @RHF iter 170: -264.58469418810239 -2.27374e-13 1.04325e-05 DIIS @RHF iter 171: -264.58469418810262 -2.27374e-13 1.04325e-05 DIIS @RHF iter 172: -264.58469418810256 5.68434e-14 1.04325e-05 DIIS @RHF iter 173: -264.58469418810279 -2.27374e-13 1.04325e-05 DIIS @RHF iter 174: -264.58469418810262 1.70530e-13 1.04325e-05 DIIS @RHF iter 175: -264.58469418810262 0.00000e+00 1.04325e-05 DIIS @RHF iter 176: -264.58469418810267 -5.68434e-14 1.04325e-05 DIIS @RHF iter 177: -264.58469418810228 3.97904e-13 1.04325e-05 DIIS @RHF iter 178: -264.58469418810250 -2.27374e-13 1.04325e-05 DIIS @RHF iter 179: -264.58469418810273 -2.27374e-13 1.04325e-05 DIIS @RHF iter 180: -264.58469418810245 2.84217e-13 1.04325e-05 DIIS @RHF iter 181: -264.58469418810273 -2.84217e-13 1.04325e-05 DIIS @RHF iter 182: -264.58469418810273 0.00000e+00 1.04325e-05 DIIS @RHF iter 183: -264.58469418810290 -1.70530e-13 1.04325e-05 DIIS @RHF iter 184: -264.58469418810250 3.97904e-13 1.04325e-05 DIIS @RHF iter 185: -264.58469418810267 -1.70530e-13 1.04325e-05 DIIS @RHF iter 186: -264.58469418810267 0.00000e+00 1.04325e-05 DIIS @RHF iter 187: -264.58469418810233 3.41061e-13 1.04325e-05 DIIS @RHF iter 188: -264.58469418810193 3.97904e-13 1.04325e-05 DIIS @RHF iter 189: -264.58469418810245 -5.11591e-13 1.04325e-05 DIIS @RHF iter 190: -264.58469418810284 -3.97904e-13 1.04325e-05 DIIS @RHF iter 191: -264.58469418810262 2.27374e-13 1.04325e-05 DIIS @RHF iter 192: -264.58469418810262 0.00000e+00 1.04325e-05 DIIS @RHF iter 193: -264.58469418810262 0.00000e+00 1.04325e-05 DIIS @RHF iter 194: -264.58469418810233 2.84217e-13 1.04325e-05 DIIS @RHF iter 195: -264.58469418810267 -3.41061e-13 1.04325e-05 DIIS @RHF iter 196: -264.58469418810273 -5.68434e-14 1.04325e-05 DIIS @RHF iter 197: -264.58469418810250 2.27374e-13 1.04325e-05 DIIS @RHF iter 198: -264.58469418810222 2.84217e-13 1.04325e-05 DIIS @RHF iter 199: -264.58469418810284 -6.25278e-13 1.04325e-05 DIIS @RHF iter 200: -264.58469418810273 1.13687e-13 1.04325e-05 DIIS @RHF iter 201: -264.58469418810262 1.13687e-13 1.04325e-05 DIIS @RHF iter 202: -264.58469418810267 -5.68434e-14 1.04325e-05 DIIS @RHF iter 203: -264.58469418810233 3.41061e-13 1.04325e-05 DIIS @RHF iter 204: -264.58469418810239 -5.68434e-14 1.04325e-05 DIIS @RHF iter 205: -264.58469418810273 -3.41061e-13 1.04325e-05 DIIS @RHF iter 206: -264.58469418810222 5.11591e-13 1.04325e-05 DIIS @RHF iter 207: -264.58469418810290 -6.82121e-13 1.04325e-05 DIIS @RHF iter 208: -264.58469418810256 3.41061e-13 1.04325e-05 DIIS @RHF iter 209: -264.58469418810313 -5.68434e-13 1.04325e-05 DIIS @RHF iter 210: -264.58469418810228 8.52651e-13 1.04325e-05 DIIS @RHF iter 211: -264.58469418810233 -5.68434e-14 1.04325e-05 DIIS @RHF iter 212: -264.58469418810239 -5.68434e-14 1.04325e-05 DIIS @RHF iter 213: -264.58469418810273 -3.41061e-13 1.04325e-05 DIIS @RHF iter 214: -264.58469418810290 -1.70530e-13 1.04325e-05 DIIS @RHF iter 215: -264.58469418810267 2.27374e-13 1.04325e-05 DIIS @RHF iter 216: -264.58469418810279 -1.13687e-13 1.04325e-05 DIIS @RHF iter 217: -264.58469418810245 3.41061e-13 1.04325e-05 DIIS @RHF iter 218: -264.58469418810239 5.68434e-14 1.04325e-05 DIIS @RHF iter 219: -264.58469418810262 -2.27374e-13 1.04325e-05 DIIS @RHF iter 220: -264.58469418810262 0.00000e+00 1.04325e-05 DIIS @RHF iter 221: -264.58469418810284 -2.27374e-13 1.04325e-05 DIIS @RHF iter 222: -264.58469418810307 -2.27374e-13 1.04325e-05 DIIS @RHF iter 223: -264.58469418810250 5.68434e-13 1.04325e-05 DIIS @RHF iter 224: -264.58469418810262 -1.13687e-13 1.04325e-05 DIIS @RHF iter 225: -264.58469418810296 -3.41061e-13 1.04325e-05 DIIS @RHF iter 226: -264.58469418810267 2.84217e-13 1.04325e-05 DIIS @RHF iter 227: -264.58469418810250 1.70530e-13 1.04325e-05 DIIS @RHF iter 228: -264.58469418810279 -2.84217e-13 1.04325e-05 DIIS @RHF iter 229: -264.58469418810273 5.68434e-14 1.04325e-05 DIIS @RHF iter 230: -264.58469418810262 1.13687e-13 1.04325e-05 DIIS @RHF iter 231: -264.58469418810239 2.27374e-13 1.04325e-05 DIIS @RHF iter 232: -264.58469418810245 -5.68434e-14 1.04325e-05 DIIS @RHF iter 233: -264.58469418810233 1.13687e-13 1.04325e-05 DIIS @RHF iter 234: -264.58469418810284 -5.11591e-13 1.04325e-05 DIIS @RHF iter 235: -264.58469418810239 4.54747e-13 1.04325e-05 DIIS @RHF iter 236: -264.58469418810256 -1.70530e-13 1.04325e-05 DIIS @RHF iter 237: -264.58469418810250 5.68434e-14 1.04325e-05 DIIS @RHF iter 238: -264.58469418810245 5.68434e-14 1.04325e-05 DIIS @RHF iter 239: -264.58469418810284 -3.97904e-13 1.04325e-05 DIIS @RHF iter 240: -264.58469418810284 0.00000e+00 1.04325e-05 DIIS @RHF iter 241: -264.58469418810307 -2.27374e-13 1.04325e-05 DIIS @RHF iter 242: -264.58469418810233 7.38964e-13 1.04325e-05 DIIS @RHF iter 243: -264.58469418810273 -3.97904e-13 1.04325e-05 DIIS @RHF iter 244: -264.58469418810256 1.70530e-13 1.04325e-05 DIIS @RHF iter 245: -264.58469418810233 2.27374e-13 1.04325e-05 DIIS @RHF iter 246: -264.58469418810262 -2.84217e-13 1.04325e-05 DIIS @RHF iter 247: -264.58469418810256 5.68434e-14 1.04325e-05 DIIS @RHF iter 248: -264.58469418810267 -1.13687e-13 1.04325e-05 DIIS @RHF iter 249: -264.58469418810307 -3.97904e-13 1.04325e-05 DIIS @RHF iter 250: -264.58469418810267 3.97904e-13 1.04325e-05 DIIS @RHF iter 251: -264.58469418810250 1.70530e-13 1.04325e-05 DIIS @RHF iter 252: -264.58469418810267 -1.70530e-13 1.04325e-05 DIIS @RHF iter 253: -264.58469418810250 1.70530e-13 1.04325e-05 DIIS @RHF iter 254: -264.58469418810250 0.00000e+00 1.04325e-05 DIIS @RHF iter 255: -264.58469418810250 0.00000e+00 1.04325e-05 DIIS @RHF iter 256: -264.58469418810228 2.27374e-13 1.04325e-05 DIIS @RHF iter 257: -264.58469418810262 -3.41061e-13 1.04325e-05 DIIS @RHF iter 258: -264.58469418810301 -3.97904e-13 1.04325e-05 DIIS @RHF iter 259: -264.58469418810284 1.70530e-13 1.04325e-05 DIIS @RHF iter 260: -264.58469418810262 2.27374e-13 1.04325e-05 DIIS @RHF iter 261: -264.58469418810267 -5.68434e-14 1.04325e-05 DIIS @RHF iter 262: -264.58469418810262 5.68434e-14 1.04325e-05 DIIS @RHF iter 263: -264.58469418810239 2.27374e-13 1.04325e-05 DIIS @RHF iter 264: -264.58469418810228 1.13687e-13 1.04325e-05 DIIS @RHF iter 265: -264.58469418810267 -3.97904e-13 1.04325e-05 DIIS @RHF iter 266: -264.58469418810279 -1.13687e-13 1.04325e-05 DIIS @RHF iter 267: -264.58469418810250 2.84217e-13 1.04325e-05 DIIS @RHF iter 268: -264.58469418810222 2.84217e-13 1.04325e-05 DIIS @RHF iter 269: -264.58469418810267 -4.54747e-13 1.04325e-05 DIIS @RHF iter 270: -264.58469418810284 -1.70530e-13 1.04325e-05 DIIS @RHF iter 271: -264.58469418810279 5.68434e-14 1.04325e-05 DIIS @RHF iter 272: -264.58469418810256 2.27374e-13 1.04325e-05 DIIS @RHF iter 273: -264.58469418810216 3.97904e-13 1.04325e-05 DIIS @RHF iter 274: -264.58469418810256 -3.97904e-13 1.04325e-05 DIIS @RHF iter 275: -264.58469418810279 -2.27374e-13 1.04325e-05 DIIS @RHF iter 276: -264.58469418810273 5.68434e-14 1.04325e-05 DIIS @RHF iter 277: -264.58469418810284 -1.13687e-13 1.04325e-05 DIIS @RHF iter 278: -264.58469418810256 2.84217e-13 1.04325e-05 DIIS @RHF iter 279: -264.58469418810273 -1.70530e-13 1.04325e-05 DIIS @RHF iter 280: -264.58469418810239 3.41061e-13 1.04325e-05 DIIS @RHF iter 281: -264.58469418810239 0.00000e+00 1.04325e-05 DIIS @RHF iter 282: -264.58469418810279 -3.97904e-13 1.04325e-05 DIIS @RHF iter 283: -264.58469418810267 1.13687e-13 1.04325e-05 DIIS @RHF iter 284: -264.58469418810273 -5.68434e-14 1.04325e-05 DIIS @RHF iter 285: -264.58469418810273 0.00000e+00 1.04325e-05 DIIS @RHF iter 286: -264.58469418810262 1.13687e-13 1.04325e-05 DIIS @RHF iter 287: -264.58469418810250 1.13687e-13 1.04325e-05 DIIS @RHF iter 288: -264.58469418810267 -1.70530e-13 1.04325e-05 DIIS @RHF iter 289: -264.58469418810256 1.13687e-13 1.04325e-05 DIIS @RHF iter 290: -264.58469418810262 -5.68434e-14 1.04325e-05 DIIS @RHF iter 291: -264.58469418810273 -1.13687e-13 1.04325e-05 DIIS @RHF iter 292: -264.58469418810262 1.13687e-13 1.04325e-05 DIIS @RHF iter 293: -264.58469418810245 1.70530e-13 1.04325e-05 DIIS @RHF iter 294: -264.58469418810250 -5.68434e-14 1.04325e-05 DIIS @RHF iter 295: -264.58469418810279 -2.84217e-13 1.04325e-05 DIIS @RHF iter 296: -264.58469418810245 3.41061e-13 1.04325e-05 DIIS @RHF iter 297: -264.58469418810284 -3.97904e-13 1.04325e-05 DIIS @RHF iter 298: -264.58469418810228 5.68434e-13 1.04325e-05 DIIS @RHF iter 299: -264.58469418810250 -2.27374e-13 1.04325e-05 DIIS @RHF iter 300: -264.58469418810279 -2.84217e-13 1.04325e-05 DIIS @RHF iter 301: -264.58469418810250 2.84217e-13 1.04325e-05 DIIS @RHF iter 302: -264.58469418810256 -5.68434e-14 1.04325e-05 DIIS @RHF iter 303: -264.58469418810250 5.68434e-14 1.04325e-05 DIIS @RHF iter 304: -264.58469418810245 5.68434e-14 1.04325e-05 DIIS @RHF iter 305: -264.58469418810228 1.70530e-13 1.04325e-05 DIIS @RHF iter 306: -264.58469418810228 0.00000e+00 1.04325e-05 DIIS @RHF iter 307: -264.58469418810250 -2.27374e-13 1.04325e-05 DIIS @RHF iter 308: -264.58469418810256 -5.68434e-14 1.04325e-05 DIIS @RHF iter 309: -264.58469418810245 1.13687e-13 1.04325e-05 DIIS @RHF iter 310: -264.58469418810279 -3.41061e-13 1.04325e-05 DIIS @RHF iter 311: -264.58469418810262 1.70530e-13 1.04325e-05 DIIS @RHF iter 312: -264.58469418810245 1.70530e-13 1.04325e-05 DIIS @RHF iter 313: -264.58469418810250 -5.68434e-14 1.04325e-05 DIIS @RHF iter 314: -264.58469418810245 5.68434e-14 1.04325e-05 DIIS @RHF iter 315: -264.58469418810262 -1.70530e-13 1.04325e-05 DIIS @RHF iter 316: -264.58469418810262 0.00000e+00 1.04325e-05 DIIS @RHF iter 317: -264.58469418810284 -2.27374e-13 1.04325e-05 DIIS @RHF iter 318: -264.58469418810233 5.11591e-13 1.04325e-05 DIIS @RHF iter 319: -264.58469418810267 -3.41061e-13 1.04325e-05 DIIS @RHF iter 320: -264.58469418810256 1.13687e-13 1.04325e-05 DIIS @RHF iter 321: -264.58469418810250 5.68434e-14 1.04325e-05 DIIS @RHF iter 322: -264.58469418810284 -3.41061e-13 1.04325e-05 DIIS @RHF iter 323: -264.58469418810262 2.27374e-13 1.04325e-05 DIIS @RHF iter 324: -264.58469418810279 -1.70530e-13 1.04325e-05 DIIS @RHF iter 325: -264.58469418810250 2.84217e-13 1.04325e-05 DIIS @RHF iter 326: -264.58469418810250 0.00000e+00 1.04325e-05 DIIS @RHF iter 327: -264.58469418810279 -2.84217e-13 1.04325e-05 DIIS @RHF iter 328: -264.58469418810250 2.84217e-13 1.04325e-05 DIIS @RHF iter 329: -264.58469418810273 -2.27374e-13 1.04325e-05 DIIS @RHF iter 330: -264.58469418810262 1.13687e-13 1.04325e-05 DIIS @RHF iter 331: -264.58469418810273 -1.13687e-13 1.04325e-05 DIIS @RHF iter 332: -264.58469418810239 3.41061e-13 1.04325e-05 DIIS @RHF iter 333: -264.58469418810273 -3.41061e-13 1.04325e-05 DIIS @RHF iter 334: -264.58469418810273 0.00000e+00 1.04325e-05 DIIS @RHF iter 335: -264.58469418810239 3.41061e-13 1.04325e-05 DIIS @RHF iter 336: -264.58469418810284 -4.54747e-13 1.04325e-05 DIIS @RHF iter 337: -264.58469418810245 3.97904e-13 1.04325e-05 DIIS @RHF iter 338: -264.58469418810279 -3.41061e-13 1.04325e-05 DIIS @RHF iter 339: -264.58469418810290 -1.13687e-13 1.04325e-05 DIIS @RHF iter 340: -264.58469418810256 3.41061e-13 1.04325e-05 DIIS @RHF iter 341: -264.58469418810250 5.68434e-14 1.04325e-05 DIIS @RHF iter 342: -264.58469418810250 0.00000e+00 1.04325e-05 DIIS @RHF iter 343: -264.58469418810250 0.00000e+00 1.04325e-05 DIIS @RHF iter 344: -264.58469418810250 0.00000e+00 1.04325e-05 DIIS @RHF iter 345: -264.58469418810296 -4.54747e-13 1.04325e-05 DIIS @RHF iter 346: -264.58469418810250 4.54747e-13 1.04325e-05 DIIS @RHF iter 347: -264.58469418810296 -4.54747e-13 1.04325e-05 DIIS @RHF iter 348: -264.58469418810262 3.41061e-13 1.04325e-05 DIIS @RHF iter 349: -264.58469418810256 5.68434e-14 1.04325e-05 DIIS @RHF iter 350: -264.58469418810273 -1.70530e-13 1.04325e-05 DIIS @RHF iter 351: -264.58469418810290 -1.70530e-13 1.04325e-05 DIIS @RHF iter 352: -264.58469418810250 3.97904e-13 1.04325e-05 DIIS @RHF iter 353: -264.58469418810273 -2.27374e-13 1.04325e-05 DIIS @RHF iter 354: -264.58469418810250 2.27374e-13 1.04325e-05 DIIS @RHF iter 355: -264.58469418810284 -3.41061e-13 1.04325e-05 DIIS @RHF iter 356: -264.58469418810233 5.11591e-13 1.04325e-05 DIIS @RHF iter 357: -264.58469418810233 0.00000e+00 1.04325e-05 DIIS @RHF iter 358: -264.58469418810228 5.68434e-14 1.04325e-05 DIIS @RHF iter 359: -264.58469418810279 -5.11591e-13 1.04325e-05 DIIS @RHF iter 360: -264.58469418810267 1.13687e-13 1.04325e-05 DIIS @RHF iter 361: -264.58469418810239 2.84217e-13 1.04325e-05 DIIS @RHF iter 362: -264.58469418810239 0.00000e+00 1.04325e-05 DIIS @RHF iter 363: -264.58469418810233 5.68434e-14 1.04325e-05 DIIS @RHF iter 364: -264.58469418810273 -3.97904e-13 1.04325e-05 DIIS @RHF iter 365: -264.58469418810301 -2.84217e-13 1.04325e-05 DIIS @RHF iter 366: -264.58469418810250 5.11591e-13 1.04325e-05 DIIS @RHF iter 367: -264.58469418810256 -5.68434e-14 1.04325e-05 DIIS @RHF iter 368: -264.58469418810273 -1.70530e-13 1.04325e-05 DIIS @RHF iter 369: -264.58469418810250 2.27374e-13 1.04325e-05 DIIS @RHF iter 370: -264.58469418810233 1.70530e-13 1.04325e-05 DIIS @RHF iter 371: -264.58469418810245 -1.13687e-13 1.04325e-05 DIIS @RHF iter 372: -264.58469418810239 5.68434e-14 1.04325e-05 DIIS @RHF iter 373: -264.58469418810239 0.00000e+00 1.04325e-05 DIIS @RHF iter 374: -264.58469418810273 -3.41061e-13 1.04325e-05 DIIS @RHF iter 375: -264.58469418810284 -1.13687e-13 1.04325e-05 DIIS @RHF iter 376: -264.58469418810216 6.82121e-13 1.04325e-05 DIIS @RHF iter 377: -264.58469418810228 -1.13687e-13 1.04325e-05 DIIS @RHF iter 378: -264.58469418810250 -2.27374e-13 1.04325e-05 DIIS @RHF iter 379: -264.58469418810284 -3.41061e-13 1.04325e-05 DIIS @RHF iter 380: -264.58469418810211 7.38964e-13 1.04325e-05 DIIS @RHF iter 381: -264.58469418810279 -6.82121e-13 1.04325e-05 DIIS @RHF iter 382: -264.58469418810245 3.41061e-13 1.04325e-05 DIIS @RHF iter 383: -264.58469418810222 2.27374e-13 1.04325e-05 DIIS @RHF iter 384: -264.58469418810239 -1.70530e-13 1.04325e-05 DIIS @RHF iter 385: -264.58469418810239 0.00000e+00 1.04325e-05 DIIS @RHF iter 386: -264.58469418810228 1.13687e-13 1.04325e-05 DIIS @RHF iter 387: -264.58469418810245 -1.70530e-13 1.04325e-05 DIIS @RHF iter 388: -264.58469418810267 -2.27374e-13 1.04325e-05 DIIS @RHF iter 389: -264.58469418810228 3.97904e-13 1.04325e-05 DIIS @RHF iter 390: -264.58469418810284 -5.68434e-13 1.04325e-05 DIIS @RHF iter 391: -264.58469418810279 5.68434e-14 1.04325e-05 DIIS @RHF iter 392: -264.58469418810262 1.70530e-13 1.04325e-05 DIIS @RHF iter 393: -264.58469418810239 2.27374e-13 1.04325e-05 DIIS @RHF iter 394: -264.58469418810262 -2.27374e-13 1.04325e-05 DIIS @RHF iter 395: -264.58469418810262 0.00000e+00 1.04325e-05 DIIS @RHF iter 396: -264.58469418810262 0.00000e+00 1.04325e-05 DIIS @RHF iter 397: -264.58469418810279 -1.70530e-13 1.04325e-05 DIIS @RHF iter 398: -264.58469418810216 6.25278e-13 1.04325e-05 DIIS @RHF iter 399: -264.58469418810250 -3.41061e-13 1.04325e-05 DIIS @RHF iter 400: -264.58469418810233 1.70530e-13 1.04325e-05 DIIS @RHF iter 401: -264.58469418810262 -2.84217e-13 1.04325e-05 DIIS @RHF iter 402: -264.58469418810290 -2.84217e-13 1.04325e-05 DIIS @RHF iter 403: -264.58469418810245 4.54747e-13 1.04325e-05 DIIS @RHF iter 404: -264.58469418810279 -3.41061e-13 1.04325e-05 DIIS @RHF iter 405: -264.58469418810250 2.84217e-13 1.04325e-05 DIIS @RHF iter 406: -264.58469418810250 0.00000e+00 1.04325e-05 DIIS @RHF iter 407: -264.58469418810256 -5.68434e-14 1.04325e-05 DIIS @RHF iter 408: -264.58469418810262 -5.68434e-14 1.04325e-05 DIIS @RHF iter 409: -264.58469418810228 3.41061e-13 1.04325e-05 DIIS @RHF iter 410: -264.58469418810262 -3.41061e-13 1.04325e-05 DIIS @RHF iter 411: -264.58469418810256 5.68434e-14 1.04325e-05 DIIS @RHF iter 412: -264.58469418810245 1.13687e-13 1.04325e-05 DIIS @RHF iter 413: -264.58469418810256 -1.13687e-13 1.04325e-05 DIIS @RHF iter 414: -264.58469418810267 -1.13687e-13 1.04325e-05 DIIS @RHF iter 415: -264.58469418810228 3.97904e-13 1.04325e-05 DIIS @RHF iter 416: -264.58469418810262 -3.41061e-13 1.04325e-05 DIIS @RHF iter 417: -264.58469418810262 0.00000e+00 1.04325e-05 DIIS @RHF iter 418: -264.58469418810228 3.41061e-13 1.04325e-05 DIIS @RHF iter 419: -264.58469418810245 -1.70530e-13 1.04325e-05 DIIS @RHF iter 420: -264.58469418810273 -2.84217e-13 1.04325e-05 DIIS @RHF iter 421: -264.58469418810273 0.00000e+00 1.04325e-05 DIIS @RHF iter 422: -264.58469418810250 2.27374e-13 1.04325e-05 DIIS @RHF iter 423: -264.58469418810273 -2.27374e-13 1.04325e-05 DIIS @RHF iter 424: -264.58469418810267 5.68434e-14 1.04325e-05 DIIS @RHF iter 425: -264.58469418810228 3.97904e-13 1.04325e-05 DIIS @RHF iter 426: -264.58469418810262 -3.41061e-13 1.04325e-05 DIIS @RHF iter 427: -264.58469418810250 1.13687e-13 1.04325e-05 DIIS @RHF iter 428: -264.58469418810262 -1.13687e-13 1.04325e-05 DIIS @RHF iter 429: -264.58469418810233 2.84217e-13 1.04325e-05 DIIS @RHF iter 430: -264.58469418810250 -1.70530e-13 1.04325e-05 DIIS @RHF iter 431: -264.58469418810250 0.00000e+00 1.04325e-05 DIIS @RHF iter 432: -264.58469418810233 1.70530e-13 1.04325e-05 DIIS @RHF iter 433: -264.58469418810262 -2.84217e-13 1.04325e-05 DIIS @RHF iter 434: -264.58469418810245 1.70530e-13 1.04325e-05 DIIS @RHF iter 435: -264.58469418810245 0.00000e+00 1.04325e-05 DIIS @RHF iter 436: -264.58469418810273 -2.84217e-13 1.04325e-05 DIIS @RHF iter 437: -264.58469418810256 1.70530e-13 1.04325e-05 DIIS @RHF iter 438: -264.58469418810250 5.68434e-14 1.04325e-05 DIIS @RHF iter 439: -264.58469418810262 -1.13687e-13 1.04325e-05 DIIS @RHF iter 440: -264.58469418810284 -2.27374e-13 1.04325e-05 DIIS @RHF iter 441: -264.58469418810267 1.70530e-13 1.04325e-05 DIIS @RHF iter 442: -264.58469418810250 1.70530e-13 1.04325e-05 DIIS @RHF iter 443: -264.58469418810267 -1.70530e-13 1.04325e-05 DIIS @RHF iter 444: -264.58469418810250 1.70530e-13 1.04325e-05 DIIS @RHF iter 445: -264.58469418810267 -1.70530e-13 1.04325e-05 DIIS @RHF iter 446: -264.58469418810239 2.84217e-13 1.04325e-05 DIIS @RHF iter 447: -264.58469418810262 -2.27374e-13 1.04325e-05 DIIS @RHF iter 448: -264.58469418810279 -1.70530e-13 1.04325e-05 DIIS @RHF iter 449: -264.58469418810222 5.68434e-13 1.04325e-05 DIIS @RHF iter 450: -264.58469418810250 -2.84217e-13 1.04325e-05 DIIS @RHF iter 451: -264.58469418810256 -5.68434e-14 1.04325e-05 DIIS @RHF iter 452: -264.58469418810256 0.00000e+00 1.04325e-05 DIIS @RHF iter 453: -264.58469418810250 5.68434e-14 1.04325e-05 DIIS @RHF iter 454: -264.58469418810290 -3.97904e-13 1.04325e-05 DIIS @RHF iter 455: -264.58469418810228 6.25278e-13 1.04325e-05 DIIS @RHF iter 456: -264.58469418810256 -2.84217e-13 1.04325e-05 DIIS @RHF iter 457: -264.58469418810239 1.70530e-13 1.04325e-05 DIIS @RHF iter 458: -264.58469418810262 -2.27374e-13 1.04325e-05 DIIS @RHF iter 459: -264.58469418810250 1.13687e-13 1.04325e-05 DIIS @RHF iter 460: -264.58469418810239 1.13687e-13 1.04325e-05 DIIS @RHF iter 461: -264.58469418810233 5.68434e-14 1.04325e-05 DIIS @RHF iter 462: -264.58469418810279 -4.54747e-13 1.04325e-05 DIIS @RHF iter 463: -264.58469418810273 5.68434e-14 1.04325e-05 DIIS @RHF iter 464: -264.58469418810216 5.68434e-13 1.04325e-05 DIIS @RHF iter 465: -264.58469418810279 -6.25278e-13 1.04325e-05 DIIS @RHF iter 466: -264.58469418810273 5.68434e-14 1.04325e-05 DIIS @RHF iter 467: -264.58469418810245 2.84217e-13 1.04325e-05 DIIS @RHF iter 468: -264.58469418810296 -5.11591e-13 1.04325e-05 DIIS @RHF iter 469: -264.58469418810233 6.25278e-13 1.04325e-05 DIIS @RHF iter 470: -264.58469418810262 -2.84217e-13 1.04325e-05 DIIS @RHF iter 471: -264.58469418810239 2.27374e-13 1.04325e-05 DIIS @RHF iter 472: -264.58469418810256 -1.70530e-13 1.04325e-05 DIIS @RHF iter 473: -264.58469418810250 5.68434e-14 1.04325e-05 DIIS @RHF iter 474: -264.58469418810228 2.27374e-13 1.04325e-05 DIIS @RHF iter 475: -264.58469418810239 -1.13687e-13 1.04325e-05 DIIS @RHF iter 476: -264.58469418810250 -1.13687e-13 1.04325e-05 DIIS @RHF iter 477: -264.58469418810239 1.13687e-13 1.04325e-05 DIIS @RHF iter 478: -264.58469418810250 -1.13687e-13 1.04325e-05 DIIS @RHF iter 479: -264.58469418810267 -1.70530e-13 1.04325e-05 DIIS @RHF iter 480: -264.58469418810313 -4.54747e-13 1.04325e-05 DIIS @RHF iter 481: -264.58469418810245 6.82121e-13 1.04325e-05 DIIS @RHF iter 482: -264.58469418810284 -3.97904e-13 1.04325e-05 DIIS @RHF iter 483: -264.58469418810284 0.00000e+00 1.04325e-05 DIIS @RHF iter 484: -264.58469418810256 2.84217e-13 1.04325e-05 DIIS @RHF iter 485: -264.58469418810256 0.00000e+00 1.04325e-05 DIIS @RHF iter 486: -264.58469418810256 0.00000e+00 1.04325e-05 DIIS @RHF iter 487: -264.58469418810239 1.70530e-13 1.04325e-05 DIIS @RHF iter 488: -264.58469418810256 -1.70530e-13 1.04325e-05 DIIS @RHF iter 489: -264.58469418810256 0.00000e+00 1.04325e-05 DIIS @RHF iter 490: -264.58469418810233 2.27374e-13 1.04325e-05 DIIS @RHF iter 491: -264.58469418810239 -5.68434e-14 1.04325e-05 DIIS @RHF iter 492: -264.58469418810239 0.00000e+00 1.04325e-05 DIIS @RHF iter 493: -264.58469418810239 0.00000e+00 1.04325e-05 DIIS @RHF iter 494: -264.58469418810245 -5.68434e-14 1.04325e-05 DIIS @RHF iter 495: -264.58469418810216 2.84217e-13 1.04325e-05 DIIS @RHF iter 496: -264.58469418810284 -6.82121e-13 1.04325e-05 DIIS @RHF iter 497: -264.58469418810262 2.27374e-13 1.04325e-05 DIIS @RHF iter 498: -264.58469418810250 1.13687e-13 1.04325e-05 DIIS @RHF iter 499: -264.58469418810239 1.13687e-13 1.04325e-05 DIIS @RHF iter 500: -264.58469418810290 -5.11591e-13 1.04325e-05 DIIS @RHF iter 501: -264.58469418810239 5.11591e-13 1.04325e-05 DIIS @RHF iter 502: -264.58469418810262 -2.27374e-13 1.04325e-05 DIIS @RHF iter 503: -264.58469418810211 5.11591e-13 1.04325e-05 DIIS @RHF iter 504: -264.58469418810256 -4.54747e-13 1.04325e-05 DIIS @RHF iter 505: -264.58469418810262 -5.68434e-14 1.04325e-05 DIIS @RHF iter 506: -264.58469418810233 2.84217e-13 1.04325e-05 DIIS @RHF iter 507: -264.58469418810239 -5.68434e-14 1.04325e-05 DIIS @RHF iter 508: -264.58469418810262 -2.27374e-13 1.04325e-05 DIIS @RHF iter 509: -264.58469418810284 -2.27374e-13 1.04325e-05 DIIS @RHF iter 510: -264.58469418810233 5.11591e-13 1.04325e-05 DIIS @RHF iter 511: -264.58469418810250 -1.70530e-13 1.04325e-05 DIIS @RHF iter 512: -264.58469418810245 5.68434e-14 1.04325e-05 DIIS @RHF iter 513: -264.58469418810296 -5.11591e-13 1.04325e-05 DIIS @RHF iter 514: -264.58469418810239 5.68434e-13 1.04325e-05 DIIS @RHF iter 515: -264.58469418810267 -2.84217e-13 1.04325e-05 DIIS @RHF iter 516: -264.58469418810250 1.70530e-13 1.04325e-05 DIIS @RHF iter 517: -264.58469418810245 5.68434e-14 1.04325e-05 DIIS @RHF iter 518: -264.58469418810256 -1.13687e-13 1.04325e-05 DIIS @RHF iter 519: -264.58469418810250 5.68434e-14 1.04325e-05 DIIS @RHF iter 520: -264.58469418810239 1.13687e-13 1.04325e-05 DIIS @RHF iter 521: -264.58469418810290 -5.11591e-13 1.04325e-05 DIIS @RHF iter 522: -264.58469418810273 1.70530e-13 1.04325e-05 DIIS @RHF iter 523: -264.58469418810273 0.00000e+00 1.04325e-05 DIIS @RHF iter 524: -264.58469418810262 1.13687e-13 1.04325e-05 DIIS @RHF iter 525: -264.58469418810262 0.00000e+00 1.04325e-05 DIIS @RHF iter 526: -264.58469418810284 -2.27374e-13 1.04325e-05 DIIS @RHF iter 527: -264.58469418810239 4.54747e-13 1.04325e-05 DIIS @RHF iter 528: -264.58469418810267 -2.84217e-13 1.04325e-05 DIIS @RHF iter 529: -264.58469418810284 -1.70530e-13 1.04325e-05 DIIS @RHF iter 530: -264.58469418810216 6.82121e-13 1.04325e-05 DIIS @RHF iter 531: -264.58469418810262 -4.54747e-13 1.04325e-05 DIIS @RHF iter 532: -264.58469418810233 2.84217e-13 1.04325e-05 DIIS @RHF iter 533: -264.58469418810273 -3.97904e-13 1.04325e-05 DIIS @RHF iter 534: -264.58469418810267 5.68434e-14 1.04325e-05 DIIS @RHF iter 535: -264.58469418810267 0.00000e+00 1.04325e-05 DIIS @RHF iter 536: -264.58469418810279 -1.13687e-13 1.04325e-05 DIIS @RHF iter 537: -264.58469418810273 5.68434e-14 1.04325e-05 DIIS @RHF iter 538: -264.58469418810279 -5.68434e-14 1.04325e-05 DIIS @RHF iter 539: -264.58469418810267 1.13687e-13 1.04325e-05 DIIS @RHF iter 540: -264.58469418810273 -5.68434e-14 1.04325e-05 DIIS @RHF iter 541: -264.58469418810273 0.00000e+00 1.04325e-05 DIIS @RHF iter 542: -264.58469418810250 2.27374e-13 1.04325e-05 DIIS @RHF iter 543: -264.58469418810233 1.70530e-13 1.04325e-05 DIIS @RHF iter 544: -264.58469418810256 -2.27374e-13 1.04325e-05 DIIS @RHF iter 545: -264.58469418810239 1.70530e-13 1.04325e-05 DIIS @RHF iter 546: -264.58469418810284 -4.54747e-13 1.04325e-05 DIIS @RHF iter 547: -264.58469418810239 4.54747e-13 1.04325e-05 DIIS @RHF iter 548: -264.58469418810250 -1.13687e-13 1.04325e-05 DIIS @RHF iter 549: -264.58469418810228 2.27374e-13 1.04325e-05 DIIS @RHF iter 550: -264.58469418810279 -5.11591e-13 1.04325e-05 DIIS @RHF iter 551: -264.58469418810262 1.70530e-13 1.04325e-05 DIIS @RHF iter 552: -264.58469418810245 1.70530e-13 1.04325e-05 DIIS @RHF iter 553: -264.58469418810262 -1.70530e-13 1.04325e-05 DIIS @RHF iter 554: -264.58469418810250 1.13687e-13 1.04325e-05 DIIS @RHF iter 555: -264.58469418810262 -1.13687e-13 1.04325e-05 DIIS @RHF iter 556: -264.58469418810239 2.27374e-13 1.04325e-05 DIIS @RHF iter 557: -264.58469418810262 -2.27374e-13 1.04325e-05 DIIS @RHF iter 558: -264.58469418810273 -1.13687e-13 1.04325e-05 DIIS @RHF iter 559: -264.58469418810239 3.41061e-13 1.04325e-05 DIIS @RHF iter 560: -264.58469418810250 -1.13687e-13 1.04325e-05 DIIS @RHF iter 561: -264.58469418810228 2.27374e-13 1.04325e-05 DIIS @RHF iter 562: -264.58469418810273 -4.54747e-13 1.04325e-05 DIIS @RHF iter 563: -264.58469418810216 5.68434e-13 1.04325e-05 DIIS @RHF iter 564: -264.58469418810256 -3.97904e-13 1.04325e-05 DIIS @RHF iter 565: -264.58469418810239 1.70530e-13 1.04325e-05 DIIS @RHF iter 566: -264.58469418810256 -1.70530e-13 1.04325e-05 DIIS @RHF iter 567: -264.58469418810267 -1.13687e-13 1.04325e-05 DIIS @RHF iter 568: -264.58469418810233 3.41061e-13 1.04325e-05 DIIS @RHF iter 569: -264.58469418810245 -1.13687e-13 1.04325e-05 DIIS @RHF iter 570: -264.58469418810250 -5.68434e-14 1.04325e-05 DIIS @RHF iter 571: -264.58469418810239 1.13687e-13 1.04325e-05 DIIS @RHF iter 572: -264.58469418810233 5.68434e-14 1.04325e-05 DIIS @RHF iter 573: -264.58469418810250 -1.70530e-13 1.04325e-05 DIIS @RHF iter 574: -264.58469418810233 1.70530e-13 1.04325e-05 DIIS @RHF iter 575: -264.58469418810239 -5.68434e-14 1.04325e-05 DIIS @RHF iter 576: -264.58469418810262 -2.27374e-13 1.04325e-05 DIIS @RHF iter 577: -264.58469418810222 3.97904e-13 1.04325e-05 DIIS @RHF iter 578: -264.58469418810256 -3.41061e-13 1.04325e-05 DIIS @RHF iter 579: -264.58469418810250 5.68434e-14 1.04325e-05 DIIS @RHF iter 580: -264.58469418810250 0.00000e+00 1.04325e-05 DIIS @RHF iter 581: -264.58469418810245 5.68434e-14 1.04325e-05 DIIS @RHF iter 582: -264.58469418810239 5.68434e-14 1.04325e-05 DIIS @RHF iter 583: -264.58469418810228 1.13687e-13 1.04325e-05 DIIS @RHF iter 584: -264.58469418810239 -1.13687e-13 1.04325e-05 DIIS @RHF iter 585: -264.58469418810284 -4.54747e-13 1.04325e-05 DIIS @RHF iter 586: -264.58469418810228 5.68434e-13 1.04325e-05 DIIS @RHF iter 587: -264.58469418810250 -2.27374e-13 1.04325e-05 DIIS @RHF iter 588: -264.58469418810228 2.27374e-13 1.04325e-05 DIIS @RHF iter 589: -264.58469418810256 -2.84217e-13 1.04325e-05 DIIS @RHF iter 590: -264.58469418810267 -1.13687e-13 1.04325e-05 DIIS @RHF iter 591: -264.58469418810267 0.00000e+00 1.04325e-05 DIIS @RHF iter 592: -264.58469418810250 1.70530e-13 1.04325e-05 DIIS @RHF iter 593: -264.58469418810301 -5.11591e-13 1.04325e-05 DIIS @RHF iter 594: -264.58469418810205 9.66338e-13 1.04325e-05 DIIS @RHF iter 595: -264.58469418810239 -3.41061e-13 1.04325e-05 DIIS @RHF iter 596: -264.58469418810262 -2.27374e-13 1.04325e-05 DIIS @RHF iter 597: -264.58469418810239 2.27374e-13 1.04325e-05 DIIS @RHF iter 598: -264.58469418810233 5.68434e-14 1.04325e-05 DIIS @RHF iter 599: -264.58469418810290 -5.68434e-13 1.04325e-05 DIIS @RHF iter 600: -264.58469418810250 3.97904e-13 1.04325e-05 DIIS @RHF iter 601: -264.58469418810273 -2.27374e-13 1.04325e-05 DIIS @RHF iter 602: -264.58469418810228 4.54747e-13 1.04325e-05 DIIS @RHF iter 603: -264.58469418810245 -1.70530e-13 1.04325e-05 DIIS @RHF iter 604: -264.58469418810273 -2.84217e-13 1.04325e-05 DIIS @RHF iter 605: -264.58469418810262 1.13687e-13 1.04325e-05 DIIS @RHF iter 606: -264.58469418810262 0.00000e+00 1.04325e-05 DIIS @RHF iter 607: -264.58469418810250 1.13687e-13 1.04325e-05 DIIS @RHF iter 608: -264.58469418810250 0.00000e+00 1.04325e-05 DIIS @RHF iter 609: -264.58469418810284 -3.41061e-13 1.04325e-05 DIIS @RHF iter 610: -264.58469418810245 3.97904e-13 1.04325e-05 DIIS @RHF iter 611: -264.58469418810239 5.68434e-14 1.04325e-05 DIIS @RHF iter 612: -264.58469418810256 -1.70530e-13 1.04325e-05 DIIS @RHF iter 613: -264.58469418810250 5.68434e-14 1.04325e-05 DIIS @RHF iter 614: -264.58469418810228 2.27374e-13 1.04325e-05 DIIS @RHF iter 615: -264.58469418810267 -3.97904e-13 1.04325e-05 DIIS @RHF iter 616: -264.58469418810262 5.68434e-14 1.04325e-05 DIIS @RHF iter 617: -264.58469418810228 3.41061e-13 1.04325e-05 DIIS @RHF iter 618: -264.58469418810262 -3.41061e-13 1.04325e-05 DIIS @RHF iter 619: -264.58469418810267 -5.68434e-14 1.04325e-05 DIIS @RHF iter 620: -264.58469418810239 2.84217e-13 1.04325e-05 DIIS @RHF iter 621: -264.58469418810245 -5.68434e-14 1.04325e-05 DIIS @RHF iter 622: -264.58469418810279 -3.41061e-13 1.04325e-05 DIIS @RHF iter 623: -264.58469418810290 -1.13687e-13 1.04325e-05 DIIS @RHF iter 624: -264.58469418810267 2.27374e-13 1.04325e-05 DIIS @RHF iter 625: -264.58469418810256 1.13687e-13 1.04325e-05 DIIS @RHF iter 626: -264.58469418810290 -3.41061e-13 1.04325e-05 DIIS @RHF iter 627: -264.58469418810267 2.27374e-13 1.04325e-05 DIIS @RHF iter 628: -264.58469418810239 2.84217e-13 1.04325e-05 DIIS @RHF iter 629: -264.58469418810222 1.70530e-13 1.04325e-05 DIIS @RHF iter 630: -264.58469418810233 -1.13687e-13 1.04325e-05 DIIS @RHF iter 631: -264.58469418810256 -2.27374e-13 1.04325e-05 DIIS @RHF iter 632: -264.58469418810228 2.84217e-13 1.04325e-05 DIIS @RHF iter 633: -264.58469418810233 -5.68434e-14 1.04325e-05 DIIS @RHF iter 634: -264.58469418810256 -2.27374e-13 1.04325e-05 DIIS @RHF iter 635: -264.58469418810245 1.13687e-13 1.04325e-05 DIIS @RHF iter 636: -264.58469418810239 5.68434e-14 1.04325e-05 DIIS @RHF iter 637: -264.58469418810245 -5.68434e-14 1.04325e-05 DIIS @RHF iter 638: -264.58469418810250 -5.68434e-14 1.04325e-05 DIIS @RHF iter 639: -264.58469418810262 -1.13687e-13 1.04325e-05 DIIS @RHF iter 640: -264.58469418810256 5.68434e-14 1.04325e-05 DIIS @RHF iter 641: -264.58469418810250 5.68434e-14 1.04325e-05 DIIS @RHF iter 642: -264.58469418810256 -5.68434e-14 1.04325e-05 DIIS @RHF iter 643: -264.58469418810279 -2.27374e-13 1.04325e-05 DIIS @RHF iter 644: -264.58469418810245 3.41061e-13 1.04325e-05 DIIS @RHF iter 645: -264.58469418810245 0.00000e+00 1.04325e-05 DIIS @RHF iter 646: -264.58469418810233 1.13687e-13 1.04325e-05 DIIS @RHF iter 647: -264.58469418810267 -3.41061e-13 1.04325e-05 DIIS @RHF iter 648: -264.58469418810262 5.68434e-14 1.04325e-05 DIIS @RHF iter 649: -264.58469418810228 3.41061e-13 1.04325e-05 DIIS @RHF iter 650: -264.58469418810284 -5.68434e-13 1.04325e-05 DIIS @RHF iter 651: -264.58469418810267 1.70530e-13 1.04325e-05 DIIS @RHF iter 652: -264.58469418810262 5.68434e-14 1.04325e-05 DIIS @RHF iter 653: -264.58469418810273 -1.13687e-13 1.04325e-05 DIIS @RHF iter 654: -264.58469418810250 2.27374e-13 1.04325e-05 DIIS @RHF iter 655: -264.58469418810233 1.70530e-13 1.04325e-05 DIIS @RHF iter 656: -264.58469418810284 -5.11591e-13 1.04325e-05 DIIS @RHF iter 657: -264.58469418810239 4.54747e-13 1.04325e-05 DIIS @RHF iter 658: -264.58469418810239 0.00000e+00 1.04325e-05 DIIS @RHF iter 659: -264.58469418810245 -5.68434e-14 1.04325e-05 DIIS @RHF iter 660: -264.58469418810262 -1.70530e-13 1.04325e-05 DIIS @RHF iter 661: -264.58469418810273 -1.13687e-13 1.04325e-05 DIIS @RHF iter 662: -264.58469418810279 -5.68434e-14 1.04325e-05 DIIS @RHF iter 663: -264.58469418810245 3.41061e-13 1.04325e-05 DIIS @RHF iter 664: -264.58469418810250 -5.68434e-14 1.04325e-05 DIIS @RHF iter 665: -264.58469418810256 -5.68434e-14 1.04325e-05 DIIS @RHF iter 666: -264.58469418810250 5.68434e-14 1.04325e-05 DIIS @RHF iter 667: -264.58469418810250 0.00000e+00 1.04325e-05 DIIS @RHF iter 668: -264.58469418810262 -1.13687e-13 1.04325e-05 DIIS @RHF iter 669: -264.58469418810239 2.27374e-13 1.04325e-05 DIIS @RHF iter 670: -264.58469418810228 1.13687e-13 1.04325e-05 DIIS @RHF iter 671: -264.58469418810250 -2.27374e-13 1.04325e-05 DIIS @RHF iter 672: -264.58469418810239 1.13687e-13 1.04325e-05 DIIS @RHF iter 673: -264.58469418810245 -5.68434e-14 1.04325e-05 DIIS @RHF iter 674: -264.58469418810250 -5.68434e-14 1.04325e-05 DIIS @RHF iter 675: -264.58469418810256 -5.68434e-14 1.04325e-05 DIIS @RHF iter 676: -264.58469418810256 0.00000e+00 1.04325e-05 DIIS @RHF iter 677: -264.58469418810250 5.68434e-14 1.04325e-05 DIIS @RHF iter 678: -264.58469418810284 -3.41061e-13 1.04325e-05 DIIS @RHF iter 679: -264.58469418810228 5.68434e-13 1.04325e-05 DIIS @RHF iter 680: -264.58469418810245 -1.70530e-13 1.04325e-05 DIIS @RHF iter 681: -264.58469418810273 -2.84217e-13 1.04325e-05 DIIS @RHF iter 682: -264.58469418810250 2.27374e-13 1.04325e-05 DIIS @RHF iter 683: -264.58469418810250 0.00000e+00 1.04325e-05 DIIS @RHF iter 684: -264.58469418810228 2.27374e-13 1.04325e-05 DIIS @RHF iter 685: -264.58469418810233 -5.68434e-14 1.04325e-05 DIIS @RHF iter 686: -264.58469418810279 -4.54747e-13 1.04325e-05 DIIS @RHF iter 687: -264.58469418810296 -1.70530e-13 1.04325e-05 DIIS @RHF iter 688: -264.58469418810250 4.54747e-13 1.04325e-05 DIIS @RHF iter 689: -264.58469418810233 1.70530e-13 1.04325e-05 DIIS @RHF iter 690: -264.58469418810279 -4.54747e-13 1.04325e-05 DIIS @RHF iter 691: -264.58469418810273 5.68434e-14 1.04325e-05 DIIS @RHF iter 692: -264.58469418810239 3.41061e-13 1.04325e-05 DIIS @RHF iter 693: -264.58469418810273 -3.41061e-13 1.04325e-05 DIIS @RHF iter 694: -264.58469418810267 5.68434e-14 1.04325e-05 DIIS @RHF iter 695: -264.58469418810250 1.70530e-13 1.04325e-05 DIIS @RHF iter 696: -264.58469418810239 1.13687e-13 1.04325e-05 DIIS @RHF iter 697: -264.58469418810250 -1.13687e-13 1.04325e-05 DIIS @RHF iter 698: -264.58469418810222 2.84217e-13 1.04325e-05 DIIS @RHF iter 699: -264.58469418810267 -4.54747e-13 1.04325e-05 DIIS @RHF iter 700: -264.58469418810245 2.27374e-13 1.04325e-05 DIIS @RHF iter 701: -264.58469418810262 -1.70530e-13 1.04325e-05 DIIS @RHF iter 702: -264.58469418810239 2.27374e-13 1.04325e-05 DIIS @RHF iter 703: -264.58469418810262 -2.27374e-13 1.04325e-05 DIIS @RHF iter 704: -264.58469418810256 5.68434e-14 1.04325e-05 DIIS @RHF iter 705: -264.58469418810250 5.68434e-14 1.04325e-05 DIIS @RHF iter 706: -264.58469418810250 0.00000e+00 1.04325e-05 DIIS @RHF iter 707: -264.58469418810250 0.00000e+00 1.04325e-05 DIIS @RHF iter 708: -264.58469418810250 0.00000e+00 1.04325e-05 DIIS @RHF iter 709: -264.58469418810250 0.00000e+00 1.04325e-05 DIIS @RHF iter 710: -264.58469418810250 0.00000e+00 1.04325e-05 DIIS @RHF iter 711: -264.58469418810222 2.84217e-13 1.04325e-05 DIIS @RHF iter 712: -264.58469418810250 -2.84217e-13 1.04325e-05 DIIS @RHF iter 713: -264.58469418810301 -5.11591e-13 1.04325e-05 DIIS @RHF iter 714: -264.58469418810273 2.84217e-13 1.04325e-05 DIIS @RHF iter 715: -264.58469418810245 2.84217e-13 1.04325e-05 DIIS @RHF iter 716: -264.58469418810233 1.13687e-13 1.04325e-05 DIIS @RHF iter 717: -264.58469418810250 -1.70530e-13 1.04325e-05 DIIS @RHF iter 718: -264.58469418810267 -1.70530e-13 1.04325e-05 DIIS @RHF iter 719: -264.58469418810267 0.00000e+00 1.04325e-05 DIIS @RHF iter 720: -264.58469418810290 -2.27374e-13 1.04325e-05 DIIS @RHF iter 721: -264.58469418810239 5.11591e-13 1.04325e-05 DIIS @RHF iter 722: -264.58469418810239 0.00000e+00 1.04325e-05 DIIS @RHF iter 723: -264.58469418810245 -5.68434e-14 1.04325e-05 DIIS @RHF iter 724: -264.58469418810307 -6.25278e-13 1.04325e-05 DIIS @RHF iter 725: -264.58469418810256 5.11591e-13 1.04325e-05 DIIS @RHF iter 726: -264.58469418810239 1.70530e-13 1.04325e-05 DIIS @RHF iter 727: -264.58469418810256 -1.70530e-13 1.04325e-05 DIIS @RHF iter 728: -264.58469418810262 -5.68434e-14 1.04325e-05 DIIS @RHF iter 729: -264.58469418810256 5.68434e-14 1.04325e-05 DIIS @RHF iter 730: -264.58469418810239 1.70530e-13 1.04325e-05 DIIS @RHF iter 731: -264.58469418810267 -2.84217e-13 1.04325e-05 DIIS @RHF iter 732: -264.58469418810256 1.13687e-13 1.04325e-05 DIIS @RHF iter 733: -264.58469418810239 1.70530e-13 1.04325e-05 DIIS @RHF iter 734: -264.58469418810233 5.68434e-14 1.04325e-05 DIIS @RHF iter 735: -264.58469418810262 -2.84217e-13 1.04325e-05 DIIS @RHF iter 736: -264.58469418810245 1.70530e-13 1.04325e-05 DIIS @RHF iter 737: -264.58469418810250 -5.68434e-14 1.04325e-05 DIIS @RHF iter 738: -264.58469418810239 1.13687e-13 1.04325e-05 DIIS @RHF iter 739: -264.58469418810250 -1.13687e-13 1.04325e-05 DIIS @RHF iter 740: -264.58469418810267 -1.70530e-13 1.04325e-05 DIIS @RHF iter 741: -264.58469418810239 2.84217e-13 1.04325e-05 DIIS @RHF iter 742: -264.58469418810256 -1.70530e-13 1.04325e-05 DIIS @RHF iter 743: -264.58469418810262 -5.68434e-14 1.04325e-05 DIIS @RHF iter 744: -264.58469418810279 -1.70530e-13 1.04325e-05 DIIS @RHF iter 745: -264.58469418810245 3.41061e-13 1.04325e-05 DIIS @RHF iter 746: -264.58469418810273 -2.84217e-13 1.04325e-05 DIIS @RHF iter 747: -264.58469418810267 5.68434e-14 1.04325e-05 DIIS @RHF iter 748: -264.58469418810233 3.41061e-13 1.04325e-05 DIIS @RHF iter 749: -264.58469418810256 -2.27374e-13 1.04325e-05 DIIS @RHF iter 750: -264.58469418810273 -1.70530e-13 1.04325e-05 DIIS @RHF iter 751: -264.58469418810250 2.27374e-13 1.04325e-05 DIIS @RHF iter 752: -264.58469418810267 -1.70530e-13 1.04325e-05 DIIS @RHF iter 753: -264.58469418810279 -1.13687e-13 1.04325e-05 DIIS @RHF iter 754: -264.58469418810233 4.54747e-13 1.04325e-05 DIIS @RHF iter 755: -264.58469418810279 -4.54747e-13 1.04325e-05 DIIS @RHF iter 756: -264.58469418810256 2.27374e-13 1.04325e-05 DIIS @RHF iter 757: -264.58469418810273 -1.70530e-13 1.04325e-05 DIIS @RHF iter 758: -264.58469418810250 2.27374e-13 1.04325e-05 DIIS @RHF iter 759: -264.58469418810262 -1.13687e-13 1.04325e-05 DIIS @RHF iter 760: -264.58469418810250 1.13687e-13 1.04325e-05 DIIS @RHF iter 761: -264.58469418810239 1.13687e-13 1.04325e-05 DIIS @RHF iter 762: -264.58469418810245 -5.68434e-14 1.04325e-05 DIIS @RHF iter 763: -264.58469418810267 -2.27374e-13 1.04325e-05 DIIS @RHF iter 764: -264.58469418810222 4.54747e-13 1.04325e-05 DIIS @RHF iter 765: -264.58469418810279 -5.68434e-13 1.04325e-05 DIIS @RHF iter 766: -264.58469418810273 5.68434e-14 1.04325e-05 DIIS @RHF iter 767: -264.58469418810262 1.13687e-13 1.04325e-05 DIIS @RHF iter 768: -264.58469418810250 1.13687e-13 1.04325e-05 DIIS @RHF iter 769: -264.58469418810273 -2.27374e-13 1.04325e-05 DIIS @RHF iter 770: -264.58469418810279 -5.68434e-14 1.04325e-05 DIIS @RHF iter 771: -264.58469418810279 0.00000e+00 1.04325e-05 DIIS @RHF iter 772: -264.58469418810250 2.84217e-13 1.04325e-05 DIIS @RHF iter 773: -264.58469418810228 2.27374e-13 1.04325e-05 DIIS @RHF iter 774: -264.58469418810239 -1.13687e-13 1.04325e-05 DIIS @RHF iter 775: -264.58469418810250 -1.13687e-13 1.04325e-05 DIIS @RHF iter 776: -264.58469418810279 -2.84217e-13 1.04325e-05 DIIS @RHF iter 777: -264.58469418810250 2.84217e-13 1.04325e-05 DIIS @RHF iter 778: -264.58469418810256 -5.68434e-14 1.04325e-05 DIIS @RHF iter 779: -264.58469418810228 2.84217e-13 1.04325e-05 DIIS @RHF iter 780: -264.58469418810273 -4.54747e-13 1.04325e-05 DIIS @RHF iter 781: -264.58469418810250 2.27374e-13 1.04325e-05 DIIS @RHF iter 782: -264.58469418810256 -5.68434e-14 1.04325e-05 DIIS @RHF iter 783: -264.58469418810228 2.84217e-13 1.04325e-05 DIIS @RHF iter 784: -264.58469418810256 -2.84217e-13 1.04325e-05 DIIS @RHF iter 785: -264.58469418810262 -5.68434e-14 1.04325e-05 DIIS @RHF iter 786: -264.58469418810250 1.13687e-13 1.04325e-05 DIIS @RHF iter 787: -264.58469418810279 -2.84217e-13 1.04325e-05 DIIS @RHF iter 788: -264.58469418810256 2.27374e-13 1.04325e-05 DIIS @RHF iter 789: -264.58469418810256 0.00000e+00 1.04325e-05 DIIS @RHF iter 790: -264.58469418810245 1.13687e-13 1.04325e-05 DIIS @RHF iter 791: -264.58469418810211 3.41061e-13 1.04325e-05 DIIS @RHF iter 792: -264.58469418810222 -1.13687e-13 1.04325e-05 DIIS @RHF iter 793: -264.58469418810216 5.68434e-14 1.04325e-05 DIIS @RHF iter 794: -264.58469418810250 -3.41061e-13 1.04325e-05 DIIS @RHF iter 795: -264.58469418810284 -3.41061e-13 1.04325e-05 DIIS @RHF iter 796: -264.58469418810256 2.84217e-13 1.04325e-05 DIIS @RHF iter 797: -264.58469418810279 -2.27374e-13 1.04325e-05 DIIS @RHF iter 798: -264.58469418810284 -5.68434e-14 1.04325e-05 DIIS @RHF iter 799: -264.58469418810273 1.13687e-13 1.04325e-05 DIIS @RHF iter 800: -264.58469418810228 4.54747e-13 1.04325e-05 DIIS @RHF iter 801: -264.58469418810250 -2.27374e-13 1.04325e-05 DIIS @RHF iter 802: -264.58469418810250 0.00000e+00 1.04325e-05 DIIS @RHF iter 803: -264.58469418810262 -1.13687e-13 1.04325e-05 DIIS @RHF iter 804: -264.58469418810262 0.00000e+00 1.04325e-05 DIIS @RHF iter 805: -264.58469418810267 -5.68434e-14 1.04325e-05 DIIS @RHF iter 806: -264.58469418810267 0.00000e+00 1.04325e-05 DIIS @RHF iter 807: -264.58469418810307 -3.97904e-13 1.04325e-05 DIIS @RHF iter 808: -264.58469418810262 4.54747e-13 1.04325e-05 DIIS @RHF iter 809: -264.58469418810262 0.00000e+00 1.04325e-05 DIIS @RHF iter 810: -264.58469418810245 1.70530e-13 1.04325e-05 DIIS @RHF iter 811: -264.58469418810245 0.00000e+00 1.04325e-05 DIIS @RHF iter 812: -264.58469418810245 0.00000e+00 1.04325e-05 DIIS @RHF iter 813: -264.58469418810256 -1.13687e-13 1.04325e-05 DIIS @RHF iter 814: -264.58469418810273 -1.70530e-13 1.04325e-05 DIIS @RHF iter 815: -264.58469418810250 2.27374e-13 1.04325e-05 DIIS @RHF iter 816: -264.58469418810262 -1.13687e-13 1.04325e-05 DIIS @RHF iter 817: -264.58469418810256 5.68434e-14 1.04325e-05 DIIS @RHF iter 818: -264.58469418810245 1.13687e-13 1.04325e-05 DIIS @RHF iter 819: -264.58469418810250 -5.68434e-14 1.04325e-05 DIIS @RHF iter 820: -264.58469418810250 0.00000e+00 1.04325e-05 DIIS @RHF iter 821: -264.58469418810273 -2.27374e-13 1.04325e-05 DIIS @RHF iter 822: -264.58469418810245 2.84217e-13 1.04325e-05 DIIS @RHF iter 823: -264.58469418810273 -2.84217e-13 1.04325e-05 DIIS @RHF iter 824: -264.58469418810262 1.13687e-13 1.04325e-05 DIIS @RHF iter 825: -264.58469418810267 -5.68434e-14 1.04325e-05 DIIS @RHF iter 826: -264.58469418810284 -1.70530e-13 1.04325e-05 DIIS @RHF iter 827: -264.58469418810313 -2.84217e-13 1.04325e-05 DIIS @RHF iter 828: -264.58469418810233 7.95808e-13 1.04325e-05 DIIS @RHF iter 829: -264.58469418810273 -3.97904e-13 1.04325e-05 DIIS @RHF iter 830: -264.58469418810273 0.00000e+00 1.04325e-05 DIIS @RHF iter 831: -264.58469418810279 -5.68434e-14 1.04325e-05 DIIS @RHF iter 832: -264.58469418810239 3.97904e-13 1.04325e-05 DIIS @RHF iter 833: -264.58469418810250 -1.13687e-13 1.04325e-05 DIIS @RHF iter 834: -264.58469418810233 1.70530e-13 1.04325e-05 DIIS @RHF iter 835: -264.58469418810250 -1.70530e-13 1.04325e-05 DIIS @RHF iter 836: -264.58469418810279 -2.84217e-13 1.04325e-05 DIIS @RHF iter 837: -264.58469418810284 -5.68434e-14 1.04325e-05 DIIS @RHF iter 838: -264.58469418810262 2.27374e-13 1.04325e-05 DIIS @RHF iter 839: -264.58469418810273 -1.13687e-13 1.04325e-05 DIIS @RHF iter 840: -264.58469418810267 5.68434e-14 1.04325e-05 DIIS @RHF iter 841: -264.58469418810239 2.84217e-13 1.04325e-05 DIIS @RHF iter 842: -264.58469418810239 0.00000e+00 1.04325e-05 DIIS @RHF iter 843: -264.58469418810284 -4.54747e-13 1.04325e-05 DIIS @RHF iter 844: -264.58469418810239 4.54747e-13 1.04325e-05 DIIS @RHF iter 845: -264.58469418810279 -3.97904e-13 1.04325e-05 DIIS @RHF iter 846: -264.58469418810267 1.13687e-13 1.04325e-05 DIIS @RHF iter 847: -264.58469418810262 5.68434e-14 1.04325e-05 DIIS @RHF iter 848: -264.58469418810256 5.68434e-14 1.04325e-05 DIIS @RHF iter 849: -264.58469418810279 -2.27374e-13 1.04325e-05 DIIS @RHF iter 850: -264.58469418810256 2.27374e-13 1.04325e-05 DIIS @RHF iter 851: -264.58469418810239 1.70530e-13 1.04325e-05 DIIS @RHF iter 852: -264.58469418810313 -7.38964e-13 1.04325e-05 DIIS @RHF iter 853: -264.58469418810250 6.25278e-13 1.04325e-05 DIIS @RHF iter 854: -264.58469418810267 -1.70530e-13 1.04325e-05 DIIS @RHF iter 855: -264.58469418810250 1.70530e-13 1.04325e-05 DIIS @RHF iter 856: -264.58469418810262 -1.13687e-13 1.04325e-05 DIIS @RHF iter 857: -264.58469418810245 1.70530e-13 1.04325e-05 DIIS @RHF iter 858: -264.58469418810228 1.70530e-13 1.04325e-05 DIIS @RHF iter 859: -264.58469418810250 -2.27374e-13 1.04325e-05 DIIS @RHF iter 860: -264.58469418810290 -3.97904e-13 1.04325e-05 DIIS @RHF iter 861: -264.58469418810256 3.41061e-13 1.04325e-05 DIIS @RHF iter 862: -264.58469418810262 -5.68434e-14 1.04325e-05 DIIS @RHF iter 863: -264.58469418810239 2.27374e-13 1.04325e-05 DIIS @RHF iter 864: -264.58469418810256 -1.70530e-13 1.04325e-05 DIIS @RHF iter 865: -264.58469418810245 1.13687e-13 1.04325e-05 DIIS @RHF iter 866: -264.58469418810284 -3.97904e-13 1.04325e-05 DIIS @RHF iter 867: -264.58469418810273 1.13687e-13 1.04325e-05 DIIS @RHF iter 868: -264.58469418810256 1.70530e-13 1.04325e-05 DIIS @RHF iter 869: -264.58469418810273 -1.70530e-13 1.04325e-05 DIIS @RHF iter 870: -264.58469418810262 1.13687e-13 1.04325e-05 DIIS @RHF iter 871: -264.58469418810256 5.68434e-14 1.04325e-05 DIIS @RHF iter 872: -264.58469418810256 0.00000e+00 1.04325e-05 DIIS @RHF iter 873: -264.58469418810245 1.13687e-13 1.04325e-05 DIIS @RHF iter 874: -264.58469418810250 -5.68434e-14 1.04325e-05 DIIS @RHF iter 875: -264.58469418810284 -3.41061e-13 1.04325e-05 DIIS @RHF iter 876: -264.58469418810262 2.27374e-13 1.04325e-05 DIIS @RHF iter 877: -264.58469418810273 -1.13687e-13 1.04325e-05 DIIS @RHF iter 878: -264.58469418810262 1.13687e-13 1.04325e-05 DIIS @RHF iter 879: -264.58469418810273 -1.13687e-13 1.04325e-05 DIIS @RHF iter 880: -264.58469418810250 2.27374e-13 1.04325e-05 DIIS @RHF iter 881: -264.58469418810273 -2.27374e-13 1.04325e-05 DIIS @RHF iter 882: -264.58469418810279 -5.68434e-14 1.04325e-05 DIIS @RHF iter 883: -264.58469418810245 3.41061e-13 1.04325e-05 DIIS @RHF iter 884: -264.58469418810245 0.00000e+00 1.04325e-05 DIIS @RHF iter 885: -264.58469418810239 5.68434e-14 1.04325e-05 DIIS @RHF iter 886: -264.58469418810290 -5.11591e-13 1.04325e-05 DIIS @RHF iter 887: -264.58469418810256 3.41061e-13 1.04325e-05 DIIS @RHF iter 888: -264.58469418810262 -5.68434e-14 1.04325e-05 DIIS @RHF iter 889: -264.58469418810273 -1.13687e-13 1.04325e-05 DIIS @RHF iter 890: -264.58469418810296 -2.27374e-13 1.04325e-05 DIIS @RHF iter 891: -264.58469418810273 2.27374e-13 1.04325e-05 DIIS @RHF iter 892: -264.58469418810279 -5.68434e-14 1.04325e-05 DIIS @RHF iter 893: -264.58469418810228 5.11591e-13 1.04325e-05 DIIS @RHF iter 894: -264.58469418810279 -5.11591e-13 1.04325e-05 DIIS @RHF iter 895: -264.58469418810245 3.41061e-13 1.04325e-05 DIIS @RHF iter 896: -264.58469418810250 -5.68434e-14 1.04325e-05 DIIS @RHF iter 897: -264.58469418810262 -1.13687e-13 1.04325e-05 DIIS @RHF iter 898: -264.58469418810256 5.68434e-14 1.04325e-05 DIIS @RHF iter 899: -264.58469418810233 2.27374e-13 1.04325e-05 DIIS @RHF iter 900: -264.58469418810216 1.70530e-13 1.04325e-05 DIIS @RHF iter 901: -264.58469418810262 -4.54747e-13 1.04325e-05 DIIS @RHF iter 902: -264.58469418810279 -1.70530e-13 1.04325e-05 DIIS @RHF iter 903: -264.58469418810262 1.70530e-13 1.04325e-05 DIIS @RHF iter 904: -264.58469418810262 0.00000e+00 1.04325e-05 DIIS @RHF iter 905: -264.58469418810262 0.00000e+00 1.04325e-05 DIIS @RHF iter 906: -264.58469418810250 1.13687e-13 1.04325e-05 DIIS @RHF iter 907: -264.58469418810262 -1.13687e-13 1.04325e-05 DIIS @RHF iter 908: -264.58469418810267 -5.68434e-14 1.04325e-05 DIIS @RHF iter 909: -264.58469418810262 5.68434e-14 1.04325e-05 DIIS @RHF iter 910: -264.58469418810279 -1.70530e-13 1.04325e-05 DIIS @RHF iter 911: -264.58469418810228 5.11591e-13 1.04325e-05 DIIS @RHF iter 912: -264.58469418810239 -1.13687e-13 1.04325e-05 DIIS @RHF iter 913: -264.58469418810228 1.13687e-13 1.04325e-05 DIIS @RHF iter 914: -264.58469418810250 -2.27374e-13 1.04325e-05 DIIS @RHF iter 915: -264.58469418810273 -2.27374e-13 1.04325e-05 DIIS @RHF iter 916: -264.58469418810290 -1.70530e-13 1.04325e-05 DIIS @RHF iter 917: -264.58469418810273 1.70530e-13 1.04325e-05 DIIS @RHF iter 918: -264.58469418810262 1.13687e-13 1.04325e-05 DIIS @RHF iter 919: -264.58469418810267 -5.68434e-14 1.04325e-05 DIIS @RHF iter 920: -264.58469418810222 4.54747e-13 1.04325e-05 DIIS @RHF iter 921: -264.58469418810273 -5.11591e-13 1.04325e-05 DIIS @RHF iter 922: -264.58469418810233 3.97904e-13 1.04325e-05 DIIS @RHF iter 923: -264.58469418810256 -2.27374e-13 1.04325e-05 DIIS @RHF iter 924: -264.58469418810262 -5.68434e-14 1.04325e-05 DIIS @RHF iter 925: -264.58469418810256 5.68434e-14 1.04325e-05 DIIS @RHF iter 926: -264.58469418810256 0.00000e+00 1.04325e-05 DIIS @RHF iter 927: -264.58469418810273 -1.70530e-13 1.04325e-05 DIIS @RHF iter 928: -264.58469418810239 3.41061e-13 1.04325e-05 DIIS @RHF iter 929: -264.58469418810250 -1.13687e-13 1.04325e-05 DIIS @RHF iter 930: -264.58469418810245 5.68434e-14 1.04325e-05 DIIS @RHF iter 931: -264.58469418810216 2.84217e-13 1.04325e-05 DIIS @RHF iter 932: -264.58469418810239 -2.27374e-13 1.04325e-05 DIIS @RHF iter 933: -264.58469418810290 -5.11591e-13 1.04325e-05 DIIS @RHF iter 934: -264.58469418810239 5.11591e-13 1.04325e-05 DIIS @RHF iter 935: -264.58469418810273 -3.41061e-13 1.04325e-05 DIIS @RHF iter 936: -264.58469418810250 2.27374e-13 1.04325e-05 DIIS @RHF iter 937: -264.58469418810250 0.00000e+00 1.04325e-05 DIIS @RHF iter 938: -264.58469418810256 -5.68434e-14 1.04325e-05 DIIS @RHF iter 939: -264.58469418810279 -2.27374e-13 1.04325e-05 DIIS @RHF iter 940: -264.58469418810262 1.70530e-13 1.04325e-05 DIIS @RHF iter 941: -264.58469418810250 1.13687e-13 1.04325e-05 DIIS @RHF iter 942: -264.58469418810256 -5.68434e-14 1.04325e-05 DIIS @RHF iter 943: -264.58469418810250 5.68434e-14 1.04325e-05 DIIS @RHF iter 944: -264.58469418810262 -1.13687e-13 1.04325e-05 DIIS @RHF iter 945: -264.58469418810262 0.00000e+00 1.04325e-05 DIIS @RHF iter 946: -264.58469418810250 1.13687e-13 1.04325e-05 DIIS @RHF iter 947: -264.58469418810273 -2.27374e-13 1.04325e-05 DIIS @RHF iter 948: -264.58469418810262 1.13687e-13 1.04325e-05 DIIS @RHF iter 949: -264.58469418810250 1.13687e-13 1.04325e-05 DIIS @RHF iter 950: -264.58469418810245 5.68434e-14 1.04325e-05 DIIS @RHF iter 951: -264.58469418810233 1.13687e-13 1.04325e-05 DIIS @RHF iter 952: -264.58469418810239 -5.68434e-14 1.04325e-05 DIIS @RHF iter 953: -264.58469418810262 -2.27374e-13 1.04325e-05 DIIS @RHF iter 954: -264.58469418810284 -2.27374e-13 1.04325e-05 DIIS @RHF iter 955: -264.58469418810256 2.84217e-13 1.04325e-05 DIIS @RHF iter 956: -264.58469418810245 1.13687e-13 1.04325e-05 DIIS @RHF iter 957: -264.58469418810267 -2.27374e-13 1.04325e-05 DIIS @RHF iter 958: -264.58469418810256 1.13687e-13 1.04325e-05 DIIS @RHF iter 959: -264.58469418810284 -2.84217e-13 1.04325e-05 DIIS @RHF iter 960: -264.58469418810262 2.27374e-13 1.04325e-05 DIIS @RHF iter 961: -264.58469418810262 0.00000e+00 1.04325e-05 DIIS @RHF iter 962: -264.58469418810284 -2.27374e-13 1.04325e-05 DIIS @RHF iter 963: -264.58469418810273 1.13687e-13 1.04325e-05 DIIS @RHF iter 964: -264.58469418810250 2.27374e-13 1.04325e-05 DIIS @RHF iter 965: -264.58469418810245 5.68434e-14 1.04325e-05 DIIS @RHF iter 966: -264.58469418810284 -3.97904e-13 1.04325e-05 DIIS @RHF iter 967: -264.58469418810211 7.38964e-13 1.04325e-05 DIIS @RHF iter 968: -264.58469418810245 -3.41061e-13 1.04325e-05 DIIS @RHF iter 969: -264.58469418810250 -5.68434e-14 1.04325e-05 DIIS @RHF iter 970: -264.58469418810245 5.68434e-14 1.04325e-05 DIIS @RHF iter 971: -264.58469418810245 0.00000e+00 1.04325e-05 DIIS @RHF iter 972: -264.58469418810273 -2.84217e-13 1.04325e-05 DIIS @RHF iter 973: -264.58469418810216 5.68434e-13 1.04325e-05 DIIS @RHF iter 974: -264.58469418810239 -2.27374e-13 1.04325e-05 DIIS @RHF iter 975: -264.58469418810262 -2.27374e-13 1.04325e-05 DIIS @RHF iter 976: -264.58469418810262 0.00000e+00 1.04325e-05 DIIS @RHF iter 977: -264.58469418810267 -5.68434e-14 1.04325e-05 DIIS @RHF iter 978: -264.58469418810267 0.00000e+00 1.04325e-05 DIIS @RHF iter 979: -264.58469418810296 -2.84217e-13 1.04325e-05 DIIS @RHF iter 980: -264.58469418810239 5.68434e-13 1.04325e-05 DIIS @RHF iter 981: -264.58469418810239 0.00000e+00 1.04325e-05 DIIS @RHF iter 982: -264.58469418810239 0.00000e+00 1.04325e-05 DIIS @RHF iter 983: -264.58469418810279 -3.97904e-13 1.04325e-05 DIIS @RHF iter 984: -264.58469418810262 1.70530e-13 1.04325e-05 DIIS @RHF iter 985: -264.58469418810267 -5.68434e-14 1.04325e-05 DIIS @RHF iter 986: -264.58469418810267 0.00000e+00 1.04325e-05 DIIS @RHF iter 987: -264.58469418810239 2.84217e-13 1.04325e-05 DIIS @RHF iter 988: -264.58469418810228 1.13687e-13 1.04325e-05 DIIS @RHF iter 989: -264.58469418810250 -2.27374e-13 1.04325e-05 DIIS @RHF iter 990: -264.58469418810239 1.13687e-13 1.04325e-05 DIIS @RHF iter 991: -264.58469418810228 1.13687e-13 1.04325e-05 DIIS @RHF iter 992: -264.58469418810250 -2.27374e-13 1.04325e-05 DIIS @RHF iter 993: -264.58469418810262 -1.13687e-13 1.04325e-05 DIIS @RHF iter 994: -264.58469418810296 -3.41061e-13 1.04325e-05 DIIS @RHF iter 995: -264.58469418810256 3.97904e-13 1.04325e-05 DIIS @RHF iter 996: -264.58469418810267 -1.13687e-13 1.04325e-05 DIIS @RHF iter 997: -264.58469418810233 3.41061e-13 1.04325e-05 DIIS @RHF iter 998: -264.58469418810245 -1.13687e-13 1.04325e-05 DIIS @RHF iter 999: -264.58469418810262 -1.70530e-13 1.04325e-05 DIIS @RHF iter 1000: -264.58469418810228 3.41061e-13 1.04325e-05 DIIS @RHF iter 1001: -264.58469418810267 -3.97904e-13 1.04325e-05 DIIS @RHF iter 1002: -264.58469418810296 -2.84217e-13 1.04325e-05 DIIS @RHF iter 1003: -264.58469418810245 5.11591e-13 1.04325e-05 DIIS @RHF iter 1004: -264.58469418810250 -5.68434e-14 1.04325e-05 DIIS @RHF iter 1005: -264.58469418810267 -1.70530e-13 1.04325e-05 DIIS @RHF iter 1006: -264.58469418810250 1.70530e-13 1.04325e-05 DIIS @RHF iter 1007: -264.58469418810228 2.27374e-13 1.04325e-05 DIIS @RHF iter 1008: -264.58469418810256 -2.84217e-13 1.04325e-05 DIIS @RHF iter 1009: -264.58469418810262 -5.68434e-14 1.04325e-05 DIIS @RHF iter 1010: -264.58469418810239 2.27374e-13 1.04325e-05 DIIS @RHF iter 1011: -264.58469418810211 2.84217e-13 1.04325e-05 DIIS @RHF iter 1012: -264.58469418810250 -3.97904e-13 1.04325e-05 DIIS @RHF iter 1013: -264.58469418810250 0.00000e+00 1.04325e-05 DIIS @RHF iter 1014: -264.58469418810262 -1.13687e-13 1.04325e-05 DIIS @RHF iter 1015: -264.58469418810273 -1.13687e-13 1.04325e-05 DIIS @RHF iter 1016: -264.58469418810256 1.70530e-13 1.04325e-05 DIIS @RHF iter 1017: -264.58469418810267 -1.13687e-13 1.04325e-05 DIIS @RHF iter 1018: -264.58469418810262 5.68434e-14 1.04325e-05 DIIS @RHF iter 1019: -264.58469418810307 -4.54747e-13 1.04325e-05 DIIS @RHF iter 1020: -264.58469418810256 5.11591e-13 1.04325e-05 DIIS @RHF iter 1021: -264.58469418810239 1.70530e-13 1.04325e-05 DIIS @RHF iter 1022: -264.58469418810228 1.13687e-13 1.04325e-05 DIIS @RHF iter 1023: -264.58469418810250 -2.27374e-13 1.04325e-05 DIIS @RHF iter 1024: -264.58469418810228 2.27374e-13 1.04325e-05 DIIS @RHF iter 1025: -264.58469418810250 -2.27374e-13 1.04325e-05 DIIS @RHF iter 1026: -264.58469418810250 0.00000e+00 1.04325e-05 DIIS @RHF iter 1027: -264.58469418810267 -1.70530e-13 1.04325e-05 DIIS @RHF iter 1028: -264.58469418810262 5.68434e-14 1.04325e-05 DIIS @RHF iter 1029: -264.58469418810245 1.70530e-13 1.04325e-05 DIIS @RHF iter 1030: -264.58469418810267 -2.27374e-13 1.04325e-05 DIIS @RHF iter 1031: -264.58469418810273 -5.68434e-14 1.04325e-05 DIIS @RHF iter 1032: -264.58469418810284 -1.13687e-13 1.04325e-05 DIIS @RHF iter 1033: -264.58469418810256 2.84217e-13 1.04325e-05 DIIS @RHF iter 1034: -264.58469418810250 5.68434e-14 1.04325e-05 DIIS @RHF iter 1035: -264.58469418810245 5.68434e-14 1.04325e-05 DIIS @RHF iter 1036: -264.58469418810256 -1.13687e-13 1.04325e-05 DIIS @RHF iter 1037: -264.58469418810262 -5.68434e-14 1.04325e-05 DIIS @RHF iter 1038: -264.58469418810228 3.41061e-13 1.04325e-05 DIIS @RHF iter 1039: -264.58469418810233 -5.68434e-14 1.04325e-05 DIIS @RHF iter 1040: -264.58469418810267 -3.41061e-13 1.04325e-05 DIIS @RHF iter 1041: -264.58469418810250 1.70530e-13 1.04325e-05 DIIS @RHF iter 1042: -264.58469418810228 2.27374e-13 1.04325e-05 DIIS @RHF iter 1043: -264.58469418810267 -3.97904e-13 1.04325e-05 DIIS @RHF iter 1044: -264.58469418810222 4.54747e-13 1.04325e-05 DIIS @RHF iter 1045: -264.58469418810273 -5.11591e-13 1.04325e-05 DIIS @RHF iter 1046: -264.58469418810250 2.27374e-13 1.04325e-05 DIIS @RHF iter 1047: -264.58469418810273 -2.27374e-13 1.04325e-05 DIIS @RHF iter 1048: -264.58469418810250 2.27374e-13 1.04325e-05 DIIS @RHF iter 1049: -264.58469418810239 1.13687e-13 1.04325e-05 DIIS @RHF iter 1050: -264.58469418810273 -3.41061e-13 1.04325e-05 DIIS @RHF iter 1051: -264.58469418810279 -5.68434e-14 1.04325e-05 DIIS @RHF iter 1052: -264.58469418810273 5.68434e-14 1.04325e-05 DIIS @RHF iter 1053: -264.58469418810267 5.68434e-14 1.04325e-05 DIIS @RHF iter 1054: -264.58469418810239 2.84217e-13 1.04325e-05 DIIS @RHF iter 1055: -264.58469418810250 -1.13687e-13 1.04325e-05 DIIS @RHF iter 1056: -264.58469418810239 1.13687e-13 1.04325e-05 DIIS @RHF iter 1057: -264.58469418810262 -2.27374e-13 1.04325e-05 DIIS @RHF iter 1058: -264.58469418810250 1.13687e-13 1.04325e-05 DIIS @RHF iter 1059: -264.58469418810267 -1.70530e-13 1.04325e-05 DIIS @RHF iter 1060: -264.58469418810262 5.68434e-14 1.04325e-05 DIIS @RHF iter 1061: -264.58469418810262 0.00000e+00 1.04325e-05 DIIS @RHF iter 1062: -264.58469418810239 2.27374e-13 1.04325e-05 DIIS @RHF iter 1063: -264.58469418810262 -2.27374e-13 1.04325e-05 DIIS @RHF iter 1064: -264.58469418810239 2.27374e-13 1.04325e-05 DIIS @RHF iter 1065: -264.58469418810262 -2.27374e-13 1.04325e-05 DIIS @RHF iter 1066: -264.58469418810262 0.00000e+00 1.04325e-05 DIIS @RHF iter 1067: -264.58469418810233 2.84217e-13 1.04325e-05 DIIS @RHF iter 1068: -264.58469418810233 0.00000e+00 1.04325e-05 DIIS @RHF iter 1069: -264.58469418810245 -1.13687e-13 1.04325e-05 DIIS @RHF iter 1070: -264.58469418810279 -3.41061e-13 1.04325e-05 DIIS @RHF iter 1071: -264.58469418810273 5.68434e-14 1.04325e-05 DIIS @RHF iter 1072: -264.58469418810307 -3.41061e-13 1.04325e-05 DIIS @RHF iter 1073: -264.58469418810239 6.82121e-13 1.04325e-05 DIIS @RHF iter 1074: -264.58469418810245 -5.68434e-14 1.04325e-05 DIIS @RHF iter 1075: -264.58469418810233 1.13687e-13 1.04325e-05 DIIS @RHF iter 1076: -264.58469418810245 -1.13687e-13 1.04325e-05 DIIS @RHF iter 1077: -264.58469418810250 -5.68434e-14 1.04325e-05 DIIS @RHF iter 1078: -264.58469418810273 -2.27374e-13 1.04325e-05 DIIS @RHF iter 1079: -264.58469418810273 0.00000e+00 1.04325e-05 DIIS @RHF iter 1080: -264.58469418810262 1.13687e-13 1.04325e-05 DIIS @RHF iter 1081: -264.58469418810256 5.68434e-14 1.04325e-05 DIIS @RHF iter 1082: -264.58469418810284 -2.84217e-13 1.04325e-05 DIIS @RHF iter 1083: -264.58469418810250 3.41061e-13 1.04325e-05 DIIS @RHF iter 1084: -264.58469418810239 1.13687e-13 1.04325e-05 DIIS @RHF iter 1085: -264.58469418810262 -2.27374e-13 1.04325e-05 DIIS @RHF iter 1086: -264.58469418810239 2.27374e-13 1.04325e-05 DIIS @RHF iter 1087: -264.58469418810262 -2.27374e-13 1.04325e-05 DIIS @RHF iter 1088: -264.58469418810250 1.13687e-13 1.04325e-05 DIIS @RHF iter 1089: -264.58469418810262 -1.13687e-13 1.04325e-05 DIIS @RHF iter 1090: -264.58469418810250 1.13687e-13 1.04325e-05 DIIS @RHF iter 1091: -264.58469418810245 5.68434e-14 1.04325e-05 DIIS @RHF iter 1092: -264.58469418810262 -1.70530e-13 1.04325e-05 DIIS @RHF iter 1093: -264.58469418810250 1.13687e-13 1.04325e-05 DIIS @RHF iter 1094: -264.58469418810284 -3.41061e-13 1.04325e-05 DIIS @RHF iter 1095: -264.58469418810228 5.68434e-13 1.04325e-05 DIIS @RHF iter 1096: -264.58469418810245 -1.70530e-13 1.04325e-05 DIIS @RHF iter 1097: -264.58469418810296 -5.11591e-13 1.04325e-05 DIIS @RHF iter 1098: -264.58469418810273 2.27374e-13 1.04325e-05 DIIS @RHF iter 1099: -264.58469418810273 0.00000e+00 1.04325e-05 DIIS @RHF iter 1100: -264.58469418810228 4.54747e-13 1.04325e-05 DIIS @RHF iter 1101: -264.58469418810245 -1.70530e-13 1.04325e-05 DIIS @RHF iter 1102: -264.58469418810256 -1.13687e-13 1.04325e-05 DIIS @RHF iter 1103: -264.58469418810222 3.41061e-13 1.04325e-05 DIIS @RHF iter 1104: -264.58469418810262 -3.97904e-13 1.04325e-05 DIIS @RHF iter 1105: -264.58469418810279 -1.70530e-13 1.04325e-05 DIIS @RHF iter 1106: -264.58469418810284 -5.68434e-14 1.04325e-05 DIIS @RHF iter 1107: -264.58469418810250 3.41061e-13 1.04325e-05 DIIS @RHF iter 1108: -264.58469418810245 5.68434e-14 1.04325e-05 DIIS @RHF iter 1109: -264.58469418810250 -5.68434e-14 1.04325e-05 DIIS @RHF iter 1110: -264.58469418810250 0.00000e+00 1.04325e-05 DIIS @RHF iter 1111: -264.58469418810256 -5.68434e-14 1.04325e-05 DIIS @RHF iter 1112: -264.58469418810245 1.13687e-13 1.04325e-05 DIIS @RHF iter 1113: -264.58469418810273 -2.84217e-13 1.04325e-05 DIIS @RHF iter 1114: -264.58469418810250 2.27374e-13 1.04325e-05 DIIS @RHF iter 1115: -264.58469418810267 -1.70530e-13 1.04325e-05 DIIS @RHF iter 1116: -264.58469418810273 -5.68434e-14 1.04325e-05 DIIS @RHF iter 1117: -264.58469418810245 2.84217e-13 1.04325e-05 DIIS @RHF iter 1118: -264.58469418810216 2.84217e-13 1.04325e-05 DIIS @RHF iter 1119: -264.58469418810296 -7.95808e-13 1.04325e-05 DIIS @RHF iter 1120: -264.58469418810262 3.41061e-13 1.04325e-05 DIIS @RHF iter 1121: -264.58469418810239 2.27374e-13 1.04325e-05 DIIS @RHF iter 1122: -264.58469418810279 -3.97904e-13 1.04325e-05 DIIS @RHF iter 1123: -264.58469418810216 6.25278e-13 1.04325e-05 DIIS @RHF iter 1124: -264.58469418810301 -8.52651e-13 1.04325e-05 DIIS @RHF iter 1125: -264.58469418810228 7.38964e-13 1.04325e-05 DIIS @RHF iter 1126: -264.58469418810250 -2.27374e-13 1.04325e-05 DIIS @RHF iter 1127: -264.58469418810273 -2.27374e-13 1.04325e-05 DIIS @RHF iter 1128: -264.58469418810267 5.68434e-14 1.04325e-05 DIIS @RHF iter 1129: -264.58469418810239 2.84217e-13 1.04325e-05 DIIS @RHF iter 1130: -264.58469418810290 -5.11591e-13 1.04325e-05 DIIS @RHF iter 1131: -264.58469418810239 5.11591e-13 1.04325e-05 DIIS @RHF iter 1132: -264.58469418810250 -1.13687e-13 1.04325e-05 DIIS @RHF iter 1133: -264.58469418810256 -5.68434e-14 1.04325e-05 DIIS @RHF iter 1134: -264.58469418810245 1.13687e-13 1.04325e-05 DIIS @RHF iter 1135: -264.58469418810256 -1.13687e-13 1.04325e-05 DIIS @RHF iter 1136: -264.58469418810256 0.00000e+00 1.04325e-05 DIIS @RHF iter 1137: -264.58469418810267 -1.13687e-13 1.04325e-05 DIIS @RHF iter 1138: -264.58469418810256 1.13687e-13 1.04325e-05 DIIS @RHF iter 1139: -264.58469418810267 -1.13687e-13 1.04325e-05 DIIS @RHF iter 1140: -264.58469418810250 1.70530e-13 1.04325e-05 DIIS @RHF iter 1141: -264.58469418810250 0.00000e+00 1.04325e-05 DIIS @RHF iter 1142: -264.58469418810228 2.27374e-13 1.04325e-05 DIIS @RHF iter 1143: -264.58469418810239 -1.13687e-13 1.04325e-05 DIIS @RHF iter 1144: -264.58469418810245 -5.68434e-14 1.04325e-05 DIIS @RHF iter 1145: -264.58469418810262 -1.70530e-13 1.04325e-05 DIIS @RHF iter 1146: -264.58469418810245 1.70530e-13 1.04325e-05 DIIS @RHF iter 1147: -264.58469418810262 -1.70530e-13 1.04325e-05 DIIS @RHF iter 1148: -264.58469418810256 5.68434e-14 1.04325e-05 DIIS @RHF iter 1149: -264.58469418810245 1.13687e-13 1.04325e-05 DIIS @RHF iter 1150: -264.58469418810256 -1.13687e-13 1.04325e-05 DIIS @RHF iter 1151: -264.58469418810233 2.27374e-13 1.04325e-05 DIIS @RHF iter 1152: -264.58469418810284 -5.11591e-13 1.04325e-05 DIIS @RHF iter 1153: -264.58469418810262 2.27374e-13 1.04325e-05 DIIS @RHF iter 1154: -264.58469418810250 1.13687e-13 1.04325e-05 DIIS @RHF iter 1155: -264.58469418810239 1.13687e-13 1.04325e-05 DIIS @RHF iter 1156: -264.58469418810273 -3.41061e-13 1.04325e-05 DIIS @RHF iter 1157: -264.58469418810296 -2.27374e-13 1.04325e-05 DIIS @RHF iter 1158: -264.58469418810262 3.41061e-13 1.04325e-05 DIIS @RHF iter 1159: -264.58469418810228 3.41061e-13 1.04325e-05 DIIS @RHF iter 1160: -264.58469418810228 0.00000e+00 1.04325e-05 DIIS @RHF iter 1161: -264.58469418810262 -3.41061e-13 1.04325e-05 DIIS @RHF iter 1162: -264.58469418810245 1.70530e-13 1.04325e-05 DIIS @RHF iter 1163: -264.58469418810239 5.68434e-14 1.04325e-05 DIIS @RHF iter 1164: -264.58469418810239 0.00000e+00 1.04325e-05 DIIS @RHF iter 1165: -264.58469418810233 5.68434e-14 1.04325e-05 DIIS @RHF iter 1166: -264.58469418810262 -2.84217e-13 1.04325e-05 DIIS @RHF iter 1167: -264.58469418810256 5.68434e-14 1.04325e-05 DIIS @RHF iter 1168: -264.58469418810267 -1.13687e-13 1.04325e-05 DIIS @RHF iter 1169: -264.58469418810267 0.00000e+00 1.04325e-05 DIIS @RHF iter 1170: -264.58469418810222 4.54747e-13 1.04325e-05 DIIS @RHF iter 1171: -264.58469418810256 -3.41061e-13 1.04325e-05 DIIS @RHF iter 1172: -264.58469418810233 2.27374e-13 1.04325e-05 DIIS @RHF iter 1173: -264.58469418810256 -2.27374e-13 1.04325e-05 DIIS @RHF iter 1174: -264.58469418810239 1.70530e-13 1.04325e-05 DIIS @RHF iter 1175: -264.58469418810290 -5.11591e-13 1.04325e-05 DIIS @RHF iter 1176: -264.58469418810216 7.38964e-13 1.04325e-05 DIIS @RHF iter 1177: -264.58469418810290 -7.38964e-13 1.04325e-05 DIIS @RHF iter 1178: -264.58469418810245 4.54747e-13 1.04325e-05 DIIS @RHF iter 1179: -264.58469418810256 -1.13687e-13 1.04325e-05 DIIS @RHF iter 1180: -264.58469418810284 -2.84217e-13 1.04325e-05 DIIS @RHF iter 1181: -264.58469418810239 4.54747e-13 1.04325e-05 DIIS @RHF iter 1182: -264.58469418810262 -2.27374e-13 1.04325e-05 DIIS @RHF iter 1183: -264.58469418810279 -1.70530e-13 1.04325e-05 DIIS @RHF iter 1184: -264.58469418810256 2.27374e-13 1.04325e-05 DIIS @RHF iter 1185: -264.58469418810239 1.70530e-13 1.04325e-05 DIIS @RHF iter 1186: -264.58469418810262 -2.27374e-13 1.04325e-05 DIIS @RHF iter 1187: -264.58469418810228 3.41061e-13 1.04325e-05 DIIS @RHF iter 1188: -264.58469418810245 -1.70530e-13 1.04325e-05 DIIS @RHF iter 1189: -264.58469418810250 -5.68434e-14 1.04325e-05 DIIS @RHF iter 1190: -264.58469418810245 5.68434e-14 1.04325e-05 DIIS @RHF iter 1191: -264.58469418810211 3.41061e-13 1.04325e-05 DIIS @RHF iter 1192: -264.58469418810239 -2.84217e-13 1.04325e-05 DIIS @RHF iter 1193: -264.58469418810245 -5.68434e-14 1.04325e-05 DIIS @RHF iter 1194: -264.58469418810250 -5.68434e-14 1.04325e-05 DIIS @RHF iter 1195: -264.58469418810262 -1.13687e-13 1.04325e-05 DIIS @RHF iter 1196: -264.58469418810239 2.27374e-13 1.04325e-05 DIIS @RHF iter 1197: -264.58469418810279 -3.97904e-13 1.04325e-05 DIIS @RHF iter 1198: -264.58469418810267 1.13687e-13 1.04325e-05 DIIS @RHF iter 1199: -264.58469418810239 2.84217e-13 1.04325e-05 DIIS @RHF iter 1200: -264.58469418810262 -2.27374e-13 1.04325e-05 DIIS @RHF iter 1201: -264.58469418810262 0.00000e+00 1.04325e-05 DIIS @RHF iter 1202: -264.58469418810262 0.00000e+00 1.04325e-05 DIIS @RHF iter 1203: -264.58469418810267 -5.68434e-14 1.04325e-05 DIIS @RHF iter 1204: -264.58469418810284 -1.70530e-13 1.04325e-05 DIIS @RHF iter 1205: -264.58469418810245 3.97904e-13 1.04325e-05 DIIS @RHF iter 1206: -264.58469418810262 -1.70530e-13 1.04325e-05 DIIS @RHF iter 1207: -264.58469418810273 -1.13687e-13 1.04325e-05 DIIS @RHF iter 1208: -264.58469418810250 2.27374e-13 1.04325e-05 DIIS @RHF iter 1209: -264.58469418810228 2.27374e-13 1.04325e-05 DIIS @RHF iter 1210: -264.58469418810284 -5.68434e-13 1.04325e-05 DIIS @RHF iter 1211: -264.58469418810256 2.84217e-13 1.04325e-05 DIIS @RHF iter 1212: -264.58469418810222 3.41061e-13 1.04325e-05 DIIS @RHF iter 1213: -264.58469418810256 -3.41061e-13 1.04325e-05 DIIS @RHF iter 1214: -264.58469418810245 1.13687e-13 1.04325e-05 DIIS @RHF iter 1215: -264.58469418810245 0.00000e+00 1.04325e-05 DIIS @RHF iter 1216: -264.58469418810273 -2.84217e-13 1.04325e-05 DIIS @RHF iter 1217: -264.58469418810245 2.84217e-13 1.04325e-05 DIIS @RHF iter 1218: -264.58469418810239 5.68434e-14 1.04325e-05 DIIS @RHF iter 1219: -264.58469418810216 2.27374e-13 1.04325e-05 DIIS @RHF iter 1220: -264.58469418810267 -5.11591e-13 1.04325e-05 DIIS @RHF iter 1221: -264.58469418810216 5.11591e-13 1.04325e-05 DIIS @RHF iter 1222: -264.58469418810245 -2.84217e-13 1.04325e-05 DIIS @RHF iter 1223: -264.58469418810262 -1.70530e-13 1.04325e-05 DIIS @RHF iter 1224: -264.58469418810250 1.13687e-13 1.04325e-05 DIIS @RHF iter 1225: -264.58469418810250 0.00000e+00 1.04325e-05 DIIS @RHF iter 1226: -264.58469418810245 5.68434e-14 1.04325e-05 DIIS @RHF iter 1227: -264.58469418810239 5.68434e-14 1.04325e-05 DIIS @RHF iter 1228: -264.58469418810319 -7.95808e-13 1.04325e-05 DIIS @RHF iter 1229: -264.58469418810267 5.11591e-13 1.04325e-05 DIIS @RHF iter 1230: -264.58469418810267 0.00000e+00 1.04325e-05 DIIS @RHF iter 1231: -264.58469418810256 1.13687e-13 1.04325e-05 DIIS @RHF iter 1232: -264.58469418810228 2.84217e-13 1.04325e-05 DIIS @RHF iter 1233: -264.58469418810256 -2.84217e-13 1.04325e-05 DIIS @RHF iter 1234: -264.58469418810267 -1.13687e-13 1.04325e-05 DIIS @RHF iter 1235: -264.58469418810256 1.13687e-13 1.04325e-05 DIIS @RHF iter 1236: -264.58469418810250 5.68434e-14 1.04325e-05 DIIS @RHF iter 1237: -264.58469418810250 0.00000e+00 1.04325e-05 DIIS @RHF iter 1238: -264.58469418810256 -5.68434e-14 1.04325e-05 DIIS @RHF iter 1239: -264.58469418810267 -1.13687e-13 1.04325e-05 DIIS @RHF iter 1240: -264.58469418810239 2.84217e-13 1.04325e-05 DIIS @RHF iter 1241: -264.58469418810256 -1.70530e-13 1.04325e-05 DIIS @RHF iter 1242: -264.58469418810273 -1.70530e-13 1.04325e-05 DIIS @RHF iter 1243: -264.58469418810239 3.41061e-13 1.04325e-05 DIIS @RHF iter 1244: -264.58469418810256 -1.70530e-13 1.04325e-05 DIIS @RHF iter 1245: -264.58469418810273 -1.70530e-13 1.04325e-05 DIIS @RHF iter 1246: -264.58469418810256 1.70530e-13 1.04325e-05 DIIS @RHF iter 1247: -264.58469418810239 1.70530e-13 1.04325e-05 DIIS @RHF iter 1248: -264.58469418810199 3.97904e-13 1.04325e-05 DIIS @RHF iter 1249: -264.58469418810228 -2.84217e-13 1.04325e-05 DIIS @RHF iter 1250: -264.58469418810245 -1.70530e-13 1.04325e-05 DIIS @RHF iter 1251: -264.58469418810262 -1.70530e-13 1.04325e-05 DIIS @RHF iter 1252: -264.58469418810228 3.41061e-13 1.04325e-05 DIIS @RHF iter 1253: -264.58469418810205 2.27374e-13 1.04325e-05 DIIS @RHF iter 1254: -264.58469418810267 -6.25278e-13 1.04325e-05 DIIS @RHF iter 1255: -264.58469418810256 1.13687e-13 1.04325e-05 DIIS @RHF iter 1256: -264.58469418810267 -1.13687e-13 1.04325e-05 DIIS @RHF iter 1257: -264.58469418810233 3.41061e-13 1.04325e-05 DIIS @RHF iter 1258: -264.58469418810239 -5.68434e-14 1.04325e-05 DIIS @RHF iter 1259: -264.58469418810250 -1.13687e-13 1.04325e-05 DIIS @RHF iter 1260: -264.58469418810279 -2.84217e-13 1.04325e-05 DIIS @RHF iter 1261: -264.58469418810250 2.84217e-13 1.04325e-05 DIIS @RHF iter 1262: -264.58469418810256 -5.68434e-14 1.04325e-05 DIIS @RHF iter 1263: -264.58469418810245 1.13687e-13 1.04325e-05 DIIS @RHF iter 1264: -264.58469418810256 -1.13687e-13 1.04325e-05 DIIS @RHF iter 1265: -264.58469418810256 0.00000e+00 1.04325e-05 DIIS @RHF iter 1266: -264.58469418810250 5.68434e-14 1.04325e-05 DIIS @RHF iter 1267: -264.58469418810262 -1.13687e-13 1.04325e-05 DIIS @RHF iter 1268: -264.58469418810273 -1.13687e-13 1.04325e-05 DIIS @RHF iter 1269: -264.58469418810262 1.13687e-13 1.04325e-05 DIIS @RHF iter 1270: -264.58469418810239 2.27374e-13 1.04325e-05 DIIS @RHF iter 1271: -264.58469418810233 5.68434e-14 1.04325e-05 DIIS @RHF iter 1272: -264.58469418810233 0.00000e+00 1.04325e-05 DIIS @RHF iter 1273: -264.58469418810239 -5.68434e-14 1.04325e-05 DIIS @RHF iter 1274: -264.58469418810267 -2.84217e-13 1.04325e-05 DIIS @RHF iter 1275: -264.58469418810228 3.97904e-13 1.04325e-05 DIIS @RHF iter 1276: -264.58469418810296 -6.82121e-13 1.04325e-05 DIIS @RHF iter 1277: -264.58469418810262 3.41061e-13 1.04325e-05 DIIS @RHF iter 1278: -264.58469418810250 1.13687e-13 1.04325e-05 DIIS @RHF iter 1279: -264.58469418810256 -5.68434e-14 1.04325e-05 DIIS @RHF iter 1280: -264.58469418810262 -5.68434e-14 1.04325e-05 DIIS @RHF iter 1281: -264.58469418810228 3.41061e-13 1.04325e-05 DIIS @RHF iter 1282: -264.58469418810233 -5.68434e-14 1.04325e-05 DIIS @RHF iter 1283: -264.58469418810284 -5.11591e-13 1.04325e-05 DIIS @RHF iter 1284: -264.58469418810256 2.84217e-13 1.04325e-05 DIIS @RHF iter 1285: -264.58469418810239 1.70530e-13 1.04325e-05 DIIS @RHF iter 1286: -264.58469418810279 -3.97904e-13 1.04325e-05 DIIS @RHF iter 1287: -264.58469418810262 1.70530e-13 1.04325e-05 DIIS @RHF iter 1288: -264.58469418810290 -2.84217e-13 1.04325e-05 DIIS @RHF iter 1289: -264.58469418810245 4.54747e-13 1.04325e-05 DIIS @RHF iter 1290: -264.58469418810250 -5.68434e-14 1.04325e-05 DIIS @RHF iter 1291: -264.58469418810267 -1.70530e-13 1.04325e-05 DIIS @RHF iter 1292: -264.58469418810267 0.00000e+00 1.04325e-05 DIIS @RHF iter 1293: -264.58469418810239 2.84217e-13 1.04325e-05 DIIS @RHF iter 1294: -264.58469418810250 -1.13687e-13 1.04325e-05 DIIS @RHF iter 1295: -264.58469418810267 -1.70530e-13 1.04325e-05 DIIS @RHF iter 1296: -264.58469418810273 -5.68434e-14 1.04325e-05 DIIS @RHF iter 1297: -264.58469418810239 3.41061e-13 1.04325e-05 DIIS @RHF iter 1298: -264.58469418810256 -1.70530e-13 1.04325e-05 DIIS @RHF iter 1299: -264.58469418810250 5.68434e-14 1.04325e-05 DIIS @RHF iter 1300: -264.58469418810245 5.68434e-14 1.04325e-05 DIIS @RHF iter 1301: -264.58469418810273 -2.84217e-13 1.04325e-05 DIIS @RHF iter 1302: -264.58469418810239 3.41061e-13 1.04325e-05 DIIS @RHF iter 1303: -264.58469418810256 -1.70530e-13 1.04325e-05 DIIS @RHF iter 1304: -264.58469418810250 5.68434e-14 1.04325e-05 DIIS @RHF iter 1305: -264.58469418810267 -1.70530e-13 1.04325e-05 DIIS @RHF iter 1306: -264.58469418810267 0.00000e+00 1.04325e-05 DIIS @RHF iter 1307: -264.58469418810239 2.84217e-13 1.04325e-05 DIIS @RHF iter 1308: -264.58469418810267 -2.84217e-13 1.04325e-05 DIIS @RHF iter 1309: -264.58469418810262 5.68434e-14 1.04325e-05 DIIS @RHF iter 1310: -264.58469418810273 -1.13687e-13 1.04325e-05 DIIS @RHF iter 1311: -264.58469418810279 -5.68434e-14 1.04325e-05 DIIS @RHF iter 1312: -264.58469418810228 5.11591e-13 1.04325e-05 DIIS @RHF iter 1313: -264.58469418810262 -3.41061e-13 1.04325e-05 DIIS @RHF iter 1314: -264.58469418810250 1.13687e-13 1.04325e-05 DIIS @RHF iter 1315: -264.58469418810239 1.13687e-13 1.04325e-05 DIIS @RHF iter 1316: -264.58469418810256 -1.70530e-13 1.04325e-05 DIIS @RHF iter 1317: -264.58469418810279 -2.27374e-13 1.04325e-05 DIIS @RHF iter 1318: -264.58469418810262 1.70530e-13 1.04325e-05 DIIS @RHF iter 1319: -264.58469418810262 0.00000e+00 1.04325e-05 DIIS @RHF iter 1320: -264.58469418810256 5.68434e-14 1.04325e-05 DIIS @RHF iter 1321: -264.58469418810262 -5.68434e-14 1.04325e-05 DIIS @RHF iter 1322: -264.58469418810222 3.97904e-13 1.04325e-05 DIIS @RHF iter 1323: -264.58469418810284 -6.25278e-13 1.04325e-05 DIIS @RHF iter 1324: -264.58469418810239 4.54747e-13 1.04325e-05 DIIS @RHF iter 1325: -264.58469418810262 -2.27374e-13 1.04325e-05 DIIS @RHF iter 1326: -264.58469418810239 2.27374e-13 1.04325e-05 DIIS @RHF iter 1327: -264.58469418810267 -2.84217e-13 1.04325e-05 DIIS @RHF iter 1328: -264.58469418810262 5.68434e-14 1.04325e-05 DIIS @RHF iter 1329: -264.58469418810256 5.68434e-14 1.04325e-05 DIIS @RHF iter 1330: -264.58469418810250 5.68434e-14 1.04325e-05 DIIS @RHF iter 1331: -264.58469418810290 -3.97904e-13 1.04325e-05 DIIS @RHF iter 1332: -264.58469418810256 3.41061e-13 1.04325e-05 DIIS @RHF iter 1333: -264.58469418810290 -3.41061e-13 1.04325e-05 DIIS @RHF iter 1334: -264.58469418810262 2.84217e-13 1.04325e-05 DIIS @RHF iter 1335: -264.58469418810250 1.13687e-13 1.04325e-05 DIIS @RHF iter 1336: -264.58469418810239 1.13687e-13 1.04325e-05 DIIS @RHF iter 1337: -264.58469418810267 -2.84217e-13 1.04325e-05 DIIS @RHF iter 1338: -264.58469418810256 1.13687e-13 1.04325e-05 DIIS @RHF iter 1339: -264.58469418810267 -1.13687e-13 1.04325e-05 DIIS @RHF iter 1340: -264.58469418810222 4.54747e-13 1.04325e-05 DIIS @RHF iter 1341: -264.58469418810216 5.68434e-14 1.04325e-05 DIIS @RHF iter 1342: -264.58469418810262 -4.54747e-13 1.04325e-05 DIIS @RHF iter 1343: -264.58469418810273 -1.13687e-13 1.04325e-05 DIIS @RHF iter 1344: -264.58469418810267 5.68434e-14 1.04325e-05 DIIS @RHF iter 1345: -264.58469418810239 2.84217e-13 1.04325e-05 DIIS @RHF iter 1346: -264.58469418810262 -2.27374e-13 1.04325e-05 DIIS @RHF iter 1347: -264.58469418810262 0.00000e+00 1.04325e-05 DIIS @RHF iter 1348: -264.58469418810250 1.13687e-13 1.04325e-05 DIIS @RHF iter 1349: -264.58469418810250 0.00000e+00 1.04325e-05 DIIS @RHF iter 1350: -264.58469418810239 1.13687e-13 1.04325e-05 DIIS @RHF iter 1351: -264.58469418810267 -2.84217e-13 1.04325e-05 DIIS @RHF iter 1352: -264.58469418810290 -2.27374e-13 1.04325e-05 DIIS @RHF iter 1353: -264.58469418810273 1.70530e-13 1.04325e-05 DIIS @RHF iter 1354: -264.58469418810256 1.70530e-13 1.04325e-05 DIIS @RHF iter 1355: -264.58469418810239 1.70530e-13 1.04325e-05 DIIS @RHF iter 1356: -264.58469418810245 -5.68434e-14 1.04325e-05 DIIS @RHF iter 1357: -264.58469418810245 0.00000e+00 1.04325e-05 DIIS @RHF iter 1358: -264.58469418810250 -5.68434e-14 1.04325e-05 DIIS @RHF iter 1359: -264.58469418810233 1.70530e-13 1.04325e-05 DIIS @RHF iter 1360: -264.58469418810216 1.70530e-13 1.04325e-05 DIIS @RHF iter 1361: -264.58469418810256 -3.97904e-13 1.04325e-05 DIIS @RHF iter 1362: -264.58469418810228 2.84217e-13 1.04325e-05 DIIS @RHF iter 1363: -264.58469418810222 5.68434e-14 1.04325e-05 DIIS @RHF iter 1364: -264.58469418810250 -2.84217e-13 1.04325e-05 DIIS @RHF iter 1365: -264.58469418810256 -5.68434e-14 1.04325e-05 DIIS @RHF iter 1366: -264.58469418810250 5.68434e-14 1.04325e-05 DIIS @RHF iter 1367: -264.58469418810245 5.68434e-14 1.04325e-05 DIIS @RHF iter 1368: -264.58469418810245 0.00000e+00 1.04325e-05 DIIS @RHF iter 1369: -264.58469418810250 -5.68434e-14 1.04325e-05 DIIS @RHF iter 1370: -264.58469418810279 -2.84217e-13 1.04325e-05 DIIS @RHF iter 1371: -264.58469418810250 2.84217e-13 1.04325e-05 DIIS @RHF iter 1372: -264.58469418810228 2.27374e-13 1.04325e-05 DIIS @RHF iter 1373: -264.58469418810228 0.00000e+00 1.04325e-05 DIIS @RHF iter 1374: -264.58469418810279 -5.11591e-13 1.04325e-05 DIIS @RHF iter 1375: -264.58469418810267 1.13687e-13 1.04325e-05 DIIS @RHF iter 1376: -264.58469418810250 1.70530e-13 1.04325e-05 DIIS @RHF iter 1377: -264.58469418810239 1.13687e-13 1.04325e-05 DIIS @RHF iter 1378: -264.58469418810222 1.70530e-13 1.04325e-05 DIIS @RHF iter 1379: -264.58469418810228 -5.68434e-14 1.04325e-05 DIIS @RHF iter 1380: -264.58469418810273 -4.54747e-13 1.04325e-05 DIIS @RHF iter 1381: -264.58469418810239 3.41061e-13 1.04325e-05 DIIS @RHF iter 1382: -264.58469418810267 -2.84217e-13 1.04325e-05 DIIS @RHF iter 1383: -264.58469418810245 2.27374e-13 1.04325e-05 DIIS @RHF iter 1384: -264.58469418810245 0.00000e+00 1.04325e-05 DIIS @RHF iter 1385: -264.58469418810250 -5.68434e-14 1.04325e-05 DIIS @RHF iter 1386: -264.58469418810245 5.68434e-14 1.04325e-05 DIIS @RHF iter 1387: -264.58469418810239 5.68434e-14 1.04325e-05 DIIS @RHF iter 1388: -264.58469418810267 -2.84217e-13 1.04325e-05 DIIS @RHF iter 1389: -264.58469418810250 1.70530e-13 1.04325e-05 DIIS @RHF iter 1390: -264.58469418810239 1.13687e-13 1.04325e-05 DIIS @RHF iter 1391: -264.58469418810284 -4.54747e-13 1.04325e-05 DIIS @RHF iter 1392: -264.58469418810239 4.54747e-13 1.04325e-05 DIIS @RHF iter 1393: -264.58469418810239 0.00000e+00 1.04325e-05 DIIS @RHF iter 1394: -264.58469418810284 -4.54747e-13 1.04325e-05 DIIS @RHF iter 1395: -264.58469418810267 1.70530e-13 1.04325e-05 DIIS @RHF iter 1396: -264.58469418810267 0.00000e+00 1.04325e-05 DIIS @RHF iter 1397: -264.58469418810239 2.84217e-13 1.04325e-05 DIIS @RHF iter 1398: -264.58469418810296 -5.68434e-13 1.04325e-05 DIIS @RHF iter 1399: -264.58469418810250 4.54747e-13 1.04325e-05 DIIS @RHF iter 1400: -264.58469418810273 -2.27374e-13 1.04325e-05 DIIS @RHF iter 1401: -264.58469418810256 1.70530e-13 1.04325e-05 DIIS @RHF iter 1402: -264.58469418810262 -5.68434e-14 1.04325e-05 DIIS @RHF iter 1403: -264.58469418810307 -4.54747e-13 1.04325e-05 DIIS @RHF iter 1404: -264.58469418810262 4.54747e-13 1.04325e-05 DIIS @RHF iter 1405: -264.58469418810239 2.27374e-13 1.04325e-05 DIIS @RHF iter 1406: -264.58469418810256 -1.70530e-13 1.04325e-05 DIIS @RHF iter 1407: -264.58469418810273 -1.70530e-13 1.04325e-05 DIIS @RHF iter 1408: -264.58469418810256 1.70530e-13 1.04325e-05 DIIS @RHF iter 1409: -264.58469418810262 -5.68434e-14 1.04325e-05 DIIS @RHF iter 1410: -264.58469418810245 1.70530e-13 1.04325e-05 DIIS @RHF iter 1411: -264.58469418810284 -3.97904e-13 1.04325e-05 DIIS @RHF iter 1412: -264.58469418810262 2.27374e-13 1.04325e-05 DIIS @RHF iter 1413: -264.58469418810245 1.70530e-13 1.04325e-05 DIIS @RHF iter 1414: -264.58469418810216 2.84217e-13 1.04325e-05 DIIS @RHF iter 1415: -264.58469418810245 -2.84217e-13 1.04325e-05 DIIS @RHF iter 1416: -264.58469418810205 3.97904e-13 1.04325e-05 DIIS @RHF iter 1417: -264.58469418810284 -7.95808e-13 1.04325e-05 DIIS @RHF iter 1418: -264.58469418810273 1.13687e-13 1.04325e-05 DIIS @RHF iter 1419: -264.58469418810228 4.54747e-13 1.04325e-05 DIIS @RHF iter 1420: -264.58469418810273 -4.54747e-13 1.04325e-05 DIIS @RHF iter 1421: -264.58469418810250 2.27374e-13 1.04325e-05 DIIS @RHF iter 1422: -264.58469418810256 -5.68434e-14 1.04325e-05 DIIS @RHF iter 1423: -264.58469418810256 0.00000e+00 1.04325e-05 DIIS @RHF iter 1424: -264.58469418810267 -1.13687e-13 1.04325e-05 DIIS @RHF iter 1425: -264.58469418810256 1.13687e-13 1.04325e-05 DIIS @RHF iter 1426: -264.58469418810256 0.00000e+00 1.04325e-05 DIIS @RHF iter 1427: -264.58469418810267 -1.13687e-13 1.04325e-05 DIIS @RHF iter 1428: -264.58469418810262 5.68434e-14 1.04325e-05 DIIS @RHF iter 1429: -264.58469418810267 -5.68434e-14 1.04325e-05 DIIS @RHF iter 1430: -264.58469418810228 3.97904e-13 1.04325e-05 DIIS @RHF iter 1431: -264.58469418810273 -4.54747e-13 1.04325e-05 DIIS @RHF iter 1432: -264.58469418810267 5.68434e-14 1.04325e-05 DIIS @RHF iter 1433: -264.58469418810262 5.68434e-14 1.04325e-05 DIIS @RHF iter 1434: -264.58469418810228 3.41061e-13 1.04325e-05 DIIS @RHF iter 1435: -264.58469418810284 -5.68434e-13 1.04325e-05 DIIS @RHF iter 1436: -264.58469418810239 4.54747e-13 1.04325e-05 DIIS @RHF iter 1437: -264.58469418810267 -2.84217e-13 1.04325e-05 DIIS @RHF iter 1438: -264.58469418810284 -1.70530e-13 1.04325e-05 DIIS @RHF iter 1439: -264.58469418810256 2.84217e-13 1.04325e-05 DIIS @RHF iter 1440: -264.58469418810250 5.68434e-14 1.04325e-05 DIIS @RHF iter 1441: -264.58469418810233 1.70530e-13 1.04325e-05 DIIS @RHF iter 1442: -264.58469418810284 -5.11591e-13 1.04325e-05 DIIS @RHF iter 1443: -264.58469418810250 3.41061e-13 1.04325e-05 DIIS @RHF iter 1444: -264.58469418810256 -5.68434e-14 1.04325e-05 DIIS @RHF iter 1445: -264.58469418810279 -2.27374e-13 1.04325e-05 DIIS @RHF iter 1446: -264.58469418810228 5.11591e-13 1.04325e-05 DIIS @RHF iter 1447: -264.58469418810262 -3.41061e-13 1.04325e-05 DIIS @RHF iter 1448: -264.58469418810228 3.41061e-13 1.04325e-05 DIIS @RHF iter 1449: -264.58469418810250 -2.27374e-13 1.04325e-05 DIIS @RHF iter 1450: -264.58469418810273 -2.27374e-13 1.04325e-05 DIIS @RHF iter 1451: -264.58469418810262 1.13687e-13 1.04325e-05 DIIS @RHF iter 1452: -264.58469418810228 3.41061e-13 1.04325e-05 DIIS @RHF iter 1453: -264.58469418810267 -3.97904e-13 1.04325e-05 DIIS @RHF iter 1454: -264.58469418810250 1.70530e-13 1.04325e-05 DIIS @RHF iter 1455: -264.58469418810228 2.27374e-13 1.04325e-05 DIIS @RHF iter 1456: -264.58469418810267 -3.97904e-13 1.04325e-05 DIIS @RHF iter 1457: -264.58469418810273 -5.68434e-14 1.04325e-05 DIIS @RHF iter 1458: -264.58469418810239 3.41061e-13 1.04325e-05 DIIS @RHF iter 1459: -264.58469418810262 -2.27374e-13 1.04325e-05 DIIS @RHF iter 1460: -264.58469418810245 1.70530e-13 1.04325e-05 DIIS @RHF iter 1461: -264.58469418810256 -1.13687e-13 1.04325e-05 DIIS @RHF iter 1462: -264.58469418810262 -5.68434e-14 1.04325e-05 DIIS @RHF iter 1463: -264.58469418810279 -1.70530e-13 1.04325e-05 DIIS @RHF iter 1464: -264.58469418810262 1.70530e-13 1.04325e-05 DIIS @RHF iter 1465: -264.58469418810273 -1.13687e-13 1.04325e-05 DIIS @RHF iter 1466: -264.58469418810262 1.13687e-13 1.04325e-05 DIIS @RHF iter 1467: -264.58469418810273 -1.13687e-13 1.04325e-05 DIIS @RHF iter 1468: -264.58469418810290 -1.70530e-13 1.04325e-05 DIIS @RHF iter 1469: -264.58469418810273 1.70530e-13 1.04325e-05 DIIS @RHF iter 1470: -264.58469418810262 1.13687e-13 1.04325e-05 DIIS @RHF iter 1471: -264.58469418810267 -5.68434e-14 1.04325e-05 DIIS @RHF iter 1472: -264.58469418810262 5.68434e-14 1.04325e-05 DIIS @RHF iter 1473: -264.58469418810239 2.27374e-13 1.04325e-05 DIIS @RHF iter 1474: -264.58469418810279 -3.97904e-13 1.04325e-05 DIIS @RHF iter 1475: -264.58469418810250 2.84217e-13 1.04325e-05 DIIS @RHF iter 1476: -264.58469418810233 1.70530e-13 1.04325e-05 DIIS @RHF iter 1477: -264.58469418810256 -2.27374e-13 1.04325e-05 DIIS @RHF iter 1478: -264.58469418810239 1.70530e-13 1.04325e-05 DIIS @RHF iter 1479: -264.58469418810228 1.13687e-13 1.04325e-05 DIIS @RHF iter 1480: -264.58469418810279 -5.11591e-13 1.04325e-05 DIIS @RHF iter 1481: -264.58469418810250 2.84217e-13 1.04325e-05 DIIS @RHF iter 1482: -264.58469418810262 -1.13687e-13 1.04325e-05 DIIS @RHF iter 1483: -264.58469418810273 -1.13687e-13 1.04325e-05 DIIS @RHF iter 1484: -264.58469418810279 -5.68434e-14 1.04325e-05 DIIS @RHF iter 1485: -264.58469418810245 3.41061e-13 1.04325e-05 DIIS @RHF iter 1486: -264.58469418810267 -2.27374e-13 1.04325e-05 DIIS @RHF iter 1487: -264.58469418810262 5.68434e-14 1.04325e-05 DIIS @RHF iter 1488: -264.58469418810267 -5.68434e-14 1.04325e-05 DIIS @RHF iter 1489: -264.58469418810256 1.13687e-13 1.04325e-05 DIIS @RHF iter 1490: -264.58469418810245 1.13687e-13 1.04325e-05 DIIS @RHF iter 1491: -264.58469418810239 5.68434e-14 1.04325e-05 DIIS @RHF iter 1492: -264.58469418810245 -5.68434e-14 1.04325e-05 DIIS @RHF iter 1493: -264.58469418810250 -5.68434e-14 1.04325e-05 DIIS @RHF iter 1494: -264.58469418810239 1.13687e-13 1.04325e-05 DIIS @RHF iter 1495: -264.58469418810307 -6.82121e-13 1.04325e-05 DIIS @RHF iter 1496: -264.58469418810273 3.41061e-13 1.04325e-05 DIIS @RHF iter 1497: -264.58469418810250 2.27374e-13 1.04325e-05 DIIS @RHF iter 1498: -264.58469418810239 1.13687e-13 1.04325e-05 DIIS @RHF iter 1499: -264.58469418810250 -1.13687e-13 1.04325e-05 DIIS @RHF iter 1500: -264.58469418810256 -5.68434e-14 1.04325e-05 DIIS @RHF iter 1501: -264.58469418810284 -2.84217e-13 1.04325e-05 DIIS @RHF iter 1502: -264.58469418810250 3.41061e-13 1.04325e-05 DIIS @RHF iter 1503: -264.58469418810262 -1.13687e-13 1.04325e-05 DIIS @RHF iter 1504: -264.58469418810245 1.70530e-13 1.04325e-05 DIIS @RHF iter 1505: -264.58469418810250 -5.68434e-14 1.04325e-05 DIIS @RHF iter 1506: -264.58469418810273 -2.27374e-13 1.04325e-05 DIIS @RHF iter 1507: -264.58469418810262 1.13687e-13 1.04325e-05 DIIS @RHF iter 1508: -264.58469418810239 2.27374e-13 1.04325e-05 DIIS @RHF iter 1509: -264.58469418810250 -1.13687e-13 1.04325e-05 DIIS @RHF iter 1510: -264.58469418810245 5.68434e-14 1.04325e-05 DIIS @RHF iter 1511: -264.58469418810239 5.68434e-14 1.04325e-05 DIIS @RHF iter 1512: -264.58469418810216 2.27374e-13 1.04325e-05 DIIS @RHF iter 1513: -264.58469418810273 -5.68434e-13 1.04325e-05 DIIS @RHF iter 1514: -264.58469418810262 1.13687e-13 1.04325e-05 DIIS @RHF iter 1515: -264.58469418810239 2.27374e-13 1.04325e-05 DIIS @RHF iter 1516: -264.58469418810284 -4.54747e-13 1.04325e-05 DIIS @RHF iter 1517: -264.58469418810256 2.84217e-13 1.04325e-05 DIIS @RHF iter 1518: -264.58469418810262 -5.68434e-14 1.04325e-05 DIIS @RHF iter 1519: -264.58469418810245 1.70530e-13 1.04325e-05 DIIS @RHF iter 1520: -264.58469418810250 -5.68434e-14 1.04325e-05 DIIS @RHF iter 1521: -264.58469418810267 -1.70530e-13 1.04325e-05 DIIS @RHF iter 1522: -264.58469418810250 1.70530e-13 1.04325e-05 DIIS @RHF iter 1523: -264.58469418810250 0.00000e+00 1.04325e-05 DIIS @RHF iter 1524: -264.58469418810267 -1.70530e-13 1.04325e-05 DIIS @RHF iter 1525: -264.58469418810267 0.00000e+00 1.04325e-05 DIIS @RHF iter 1526: -264.58469418810284 -1.70530e-13 1.04325e-05 DIIS @RHF iter 1527: -264.58469418810239 4.54747e-13 1.04325e-05 DIIS @RHF iter 1528: -264.58469418810262 -2.27374e-13 1.04325e-05 DIIS @RHF iter 1529: -264.58469418810267 -5.68434e-14 1.04325e-05 DIIS @RHF iter 1530: -264.58469418810233 3.41061e-13 1.04325e-05 DIIS @RHF iter 1531: -264.58469418810233 0.00000e+00 1.04325e-05 DIIS @RHF iter 1532: -264.58469418810245 -1.13687e-13 1.04325e-05 DIIS @RHF iter 1533: -264.58469418810256 -1.13687e-13 1.04325e-05 DIIS @RHF iter 1534: -264.58469418810239 1.70530e-13 1.04325e-05 DIIS @RHF iter 1535: -264.58469418810267 -2.84217e-13 1.04325e-05 DIIS @RHF iter 1536: -264.58469418810239 2.84217e-13 1.04325e-05 DIIS @RHF iter 1537: -264.58469418810239 0.00000e+00 1.04325e-05 DIIS @RHF iter 1538: -264.58469418810279 -3.97904e-13 1.04325e-05 DIIS @RHF iter 1539: -264.58469418810273 5.68434e-14 1.04325e-05 DIIS @RHF iter 1540: -264.58469418810273 0.00000e+00 1.04325e-05 DIIS @RHF iter 1541: -264.58469418810228 4.54747e-13 1.04325e-05 DIIS @RHF iter 1542: -264.58469418810267 -3.97904e-13 1.04325e-05 DIIS @RHF iter 1543: -264.58469418810256 1.13687e-13 1.04325e-05 DIIS @RHF iter 1544: -264.58469418810267 -1.13687e-13 1.04325e-05 DIIS @RHF iter 1545: -264.58469418810250 1.70530e-13 1.04325e-05 DIIS @RHF iter 1546: -264.58469418810262 -1.13687e-13 1.04325e-05 DIIS @RHF iter 1547: -264.58469418810250 1.13687e-13 1.04325e-05 DIIS @RHF iter 1548: -264.58469418810233 1.70530e-13 1.04325e-05 DIIS @RHF iter 1549: -264.58469418810239 -5.68434e-14 1.04325e-05 DIIS @RHF iter 1550: -264.58469418810267 -2.84217e-13 1.04325e-05 DIIS @RHF iter 1551: -264.58469418810267 0.00000e+00 1.04325e-05 DIIS @RHF iter 1552: -264.58469418810228 3.97904e-13 1.04325e-05 DIIS @RHF iter 1553: -264.58469418810250 -2.27374e-13 1.04325e-05 DIIS @RHF iter 1554: -264.58469418810262 -1.13687e-13 1.04325e-05 DIIS @RHF iter 1555: -264.58469418810205 5.68434e-13 1.04325e-05 DIIS @RHF iter 1556: -264.58469418810273 -6.82121e-13 1.04325e-05 DIIS @RHF iter 1557: -264.58469418810262 1.13687e-13 1.04325e-05 DIIS @RHF iter 1558: -264.58469418810262 0.00000e+00 1.04325e-05 DIIS @RHF iter 1559: -264.58469418810262 0.00000e+00 1.04325e-05 DIIS @RHF iter 1560: -264.58469418810216 4.54747e-13 1.04325e-05 DIIS @RHF iter 1561: -264.58469418810262 -4.54747e-13 1.04325e-05 DIIS @RHF iter 1562: -264.58469418810239 2.27374e-13 1.04325e-05 DIIS @RHF iter 1563: -264.58469418810262 -2.27374e-13 1.04325e-05 DIIS @RHF iter 1564: -264.58469418810245 1.70530e-13 1.04325e-05 DIIS @RHF iter 1565: -264.58469418810267 -2.27374e-13 1.04325e-05 DIIS @RHF iter 1566: -264.58469418810273 -5.68434e-14 1.04325e-05 DIIS @RHF iter 1567: -264.58469418810267 5.68434e-14 1.04325e-05 DIIS @RHF iter 1568: -264.58469418810284 -1.70530e-13 1.04325e-05 DIIS @RHF iter 1569: -264.58469418810267 1.70530e-13 1.04325e-05 DIIS @RHF iter 1570: -264.58469418810239 2.84217e-13 1.04325e-05 DIIS @RHF iter 1571: -264.58469418810279 -3.97904e-13 1.04325e-05 DIIS @RHF iter 1572: -264.58469418810262 1.70530e-13 1.04325e-05 DIIS @RHF iter 1573: -264.58469418810239 2.27374e-13 1.04325e-05 DIIS @RHF iter 1574: -264.58469418810279 -3.97904e-13 1.04325e-05 DIIS @RHF iter 1575: -264.58469418810256 2.27374e-13 1.04325e-05 DIIS @RHF iter 1576: -264.58469418810262 -5.68434e-14 1.04325e-05 DIIS @RHF iter 1577: -264.58469418810245 1.70530e-13 1.04325e-05 DIIS @RHF iter 1578: -264.58469418810256 -1.13687e-13 1.04325e-05 DIIS @RHF iter 1579: -264.58469418810267 -1.13687e-13 1.04325e-05 DIIS @RHF iter 1580: -264.58469418810239 2.84217e-13 1.04325e-05 DIIS @RHF iter 1581: -264.58469418810222 1.70530e-13 1.04325e-05 DIIS @RHF iter 1582: -264.58469418810228 -5.68434e-14 1.04325e-05 DIIS @RHF iter 1583: -264.58469418810239 -1.13687e-13 1.04325e-05 DIIS @RHF iter 1584: -264.58469418810279 -3.97904e-13 1.04325e-05 DIIS @RHF iter 1585: -264.58469418810245 3.41061e-13 1.04325e-05 DIIS @RHF iter 1586: -264.58469418810250 -5.68434e-14 1.04325e-05 DIIS @RHF iter 1587: -264.58469418810267 -1.70530e-13 1.04325e-05 DIIS @RHF iter 1588: -264.58469418810290 -2.27374e-13 1.04325e-05 DIIS @RHF iter 1589: -264.58469418810228 6.25278e-13 1.04325e-05 DIIS @RHF iter 1590: -264.58469418810262 -3.41061e-13 1.04325e-05 DIIS @RHF iter 1591: -264.58469418810279 -1.70530e-13 1.04325e-05 DIIS @RHF iter 1592: -264.58469418810239 3.97904e-13 1.04325e-05 DIIS @RHF iter 1593: -264.58469418810233 5.68434e-14 1.04325e-05 DIIS @RHF iter 1594: -264.58469418810205 2.84217e-13 1.04325e-05 DIIS @RHF iter 1595: -264.58469418810262 -5.68434e-13 1.04325e-05 DIIS @RHF iter 1596: -264.58469418810290 -2.84217e-13 1.04325e-05 DIIS @RHF iter 1597: -264.58469418810262 2.84217e-13 1.04325e-05 DIIS @RHF iter 1598: -264.58469418810239 2.27374e-13 1.04325e-05 DIIS @RHF iter 1599: -264.58469418810279 -3.97904e-13 1.04325e-05 DIIS @RHF iter 1600: -264.58469418810267 1.13687e-13 1.04325e-05 DIIS @RHF iter 1601: -264.58469418810262 5.68434e-14 1.04325e-05 DIIS @RHF iter 1602: -264.58469418810267 -5.68434e-14 1.04325e-05 DIIS @RHF iter 1603: -264.58469418810245 2.27374e-13 1.04325e-05 DIIS @RHF iter 1604: -264.58469418810228 1.70530e-13 1.04325e-05 DIIS @RHF iter 1605: -264.58469418810273 -4.54747e-13 1.04325e-05 DIIS @RHF iter 1606: -264.58469418810273 0.00000e+00 1.04325e-05 DIIS @RHF iter 1607: -264.58469418810250 2.27374e-13 1.04325e-05 DIIS @RHF iter 1608: -264.58469418810228 2.27374e-13 1.04325e-05 DIIS @RHF iter 1609: -264.58469418810273 -4.54747e-13 1.04325e-05 DIIS @RHF iter 1610: -264.58469418810262 1.13687e-13 1.04325e-05 DIIS @RHF iter 1611: -264.58469418810273 -1.13687e-13 1.04325e-05 DIIS @RHF iter 1612: -264.58469418810256 1.70530e-13 1.04325e-05 DIIS @RHF iter 1613: -264.58469418810239 1.70530e-13 1.04325e-05 DIIS @RHF iter 1614: -264.58469418810284 -4.54747e-13 1.04325e-05 DIIS @RHF iter 1615: -264.58469418810262 2.27374e-13 1.04325e-05 DIIS @RHF iter 1616: -264.58469418810239 2.27374e-13 1.04325e-05 DIIS @RHF iter 1617: -264.58469418810273 -3.41061e-13 1.04325e-05 DIIS @RHF iter 1618: -264.58469418810216 5.68434e-13 1.04325e-05 DIIS @RHF iter 1619: -264.58469418810273 -5.68434e-13 1.04325e-05 DIIS @RHF iter 1620: -264.58469418810262 1.13687e-13 1.04325e-05 DIIS @RHF iter 1621: -264.58469418810250 1.13687e-13 1.04325e-05 DIIS @RHF iter 1622: -264.58469418810228 2.27374e-13 1.04325e-05 DIIS @RHF iter 1623: -264.58469418810273 -4.54747e-13 1.04325e-05 DIIS @RHF iter 1624: -264.58469418810290 -1.70530e-13 1.04325e-05 DIIS @RHF iter 1625: -264.58469418810250 3.97904e-13 1.04325e-05 DIIS @RHF iter 1626: -264.58469418810279 -2.84217e-13 1.04325e-05 DIIS @RHF iter 1627: -264.58469418810256 2.27374e-13 1.04325e-05 DIIS @RHF iter 1628: -264.58469418810262 -5.68434e-14 1.04325e-05 DIIS @RHF iter 1629: -264.58469418810205 5.68434e-13 1.04325e-05 DIIS @RHF iter 1630: -264.58469418810273 -6.82121e-13 1.04325e-05 DIIS @RHF iter 1631: -264.58469418810296 -2.27374e-13 1.04325e-05 DIIS @RHF iter 1632: -264.58469418810239 5.68434e-13 1.04325e-05 DIIS @RHF iter 1633: -264.58469418810233 5.68434e-14 1.04325e-05 DIIS @RHF iter 1634: -264.58469418810256 -2.27374e-13 1.04325e-05 DIIS @RHF iter 1635: -264.58469418810307 -5.11591e-13 1.04325e-05 DIIS @RHF iter 1636: -264.58469418810239 6.82121e-13 1.04325e-05 DIIS @RHF iter 1637: -264.58469418810245 -5.68434e-14 1.04325e-05 DIIS @RHF iter 1638: -264.58469418810279 -3.41061e-13 1.04325e-05 DIIS @RHF iter 1639: -264.58469418810279 0.00000e+00 1.04325e-05 DIIS @RHF iter 1640: -264.58469418810245 3.41061e-13 1.04325e-05 DIIS @RHF iter 1641: -264.58469418810262 -1.70530e-13 1.04325e-05 DIIS @RHF iter 1642: -264.58469418810262 0.00000e+00 1.04325e-05 DIIS @RHF iter 1643: -264.58469418810273 -1.13687e-13 1.04325e-05 DIIS @RHF iter 1644: -264.58469418810262 1.13687e-13 1.04325e-05 DIIS @RHF iter 1645: -264.58469418810250 1.13687e-13 1.04325e-05 DIIS @RHF iter 1646: -264.58469418810262 -1.13687e-13 1.04325e-05 DIIS @RHF iter 1647: -264.58469418810233 2.84217e-13 1.04325e-05 DIIS @RHF iter 1648: -264.58469418810239 -5.68434e-14 1.04325e-05 DIIS @RHF iter 1649: -264.58469418810233 5.68434e-14 1.04325e-05 DIIS @RHF iter 1650: -264.58469418810250 -1.70530e-13 1.04325e-05 DIIS @RHF iter 1651: -264.58469418810262 -1.13687e-13 1.04325e-05 DIIS @RHF iter 1652: -264.58469418810296 -3.41061e-13 1.04325e-05 DIIS @RHF iter 1653: -264.58469418810245 5.11591e-13 1.04325e-05 DIIS @RHF iter 1654: -264.58469418810256 -1.13687e-13 1.04325e-05 DIIS @RHF iter 1655: -264.58469418810273 -1.70530e-13 1.04325e-05 DIIS @RHF iter 1656: -264.58469418810262 1.13687e-13 1.04325e-05 DIIS @RHF iter 1657: -264.58469418810245 1.70530e-13 1.04325e-05 DIIS @RHF iter 1658: -264.58469418810262 -1.70530e-13 1.04325e-05 DIIS @RHF iter 1659: -264.58469418810245 1.70530e-13 1.04325e-05 DIIS @RHF iter 1660: -264.58469418810250 -5.68434e-14 1.04325e-05 DIIS @RHF iter 1661: -264.58469418810262 -1.13687e-13 1.04325e-05 DIIS @RHF iter 1662: -264.58469418810239 2.27374e-13 1.04325e-05 DIIS @RHF iter 1663: -264.58469418810313 -7.38964e-13 1.04325e-05 DIIS @RHF iter 1664: -264.58469418810216 9.66338e-13 1.04325e-05 DIIS @RHF iter 1665: -264.58469418810256 -3.97904e-13 1.04325e-05 DIIS @RHF iter 1666: -264.58469418810222 3.41061e-13 1.04325e-05 DIIS @RHF iter 1667: -264.58469418810267 -4.54747e-13 1.04325e-05 DIIS @RHF iter 1668: -264.58469418810262 5.68434e-14 1.04325e-05 DIIS @RHF iter 1669: -264.58469418810273 -1.13687e-13 1.04325e-05 DIIS @RHF iter 1670: -264.58469418810273 0.00000e+00 1.04325e-05 DIIS @RHF iter 1671: -264.58469418810279 -5.68434e-14 1.04325e-05 DIIS @RHF iter 1672: -264.58469418810262 1.70530e-13 1.04325e-05 DIIS @RHF iter 1673: -264.58469418810245 1.70530e-13 1.04325e-05 DIIS @RHF iter 1674: -264.58469418810228 1.70530e-13 1.04325e-05 DIIS @RHF iter 1675: -264.58469418810262 -3.41061e-13 1.04325e-05 DIIS @RHF iter 1676: -264.58469418810256 5.68434e-14 1.04325e-05 DIIS @RHF iter 1677: -264.58469418810301 -4.54747e-13 1.04325e-05 DIIS @RHF iter 1678: -264.58469418810262 3.97904e-13 1.04325e-05 DIIS @RHF iter 1679: -264.58469418810262 0.00000e+00 1.04325e-05 DIIS @RHF iter 1680: -264.58469418810222 3.97904e-13 1.04325e-05 DIIS @RHF iter 1681: -264.58469418810267 -4.54747e-13 1.04325e-05 DIIS @RHF iter 1682: -264.58469418810284 -1.70530e-13 1.04325e-05 DIIS @RHF iter 1683: -264.58469418810239 4.54747e-13 1.04325e-05 DIIS @RHF iter 1684: -264.58469418810222 1.70530e-13 1.04325e-05 DIIS @RHF iter 1685: -264.58469418810250 -2.84217e-13 1.04325e-05 DIIS @RHF iter 1686: -264.58469418810222 2.84217e-13 1.04325e-05 DIIS @RHF iter 1687: -264.58469418810273 -5.11591e-13 1.04325e-05 DIIS @RHF iter 1688: -264.58469418810216 5.68434e-13 1.04325e-05 DIIS @RHF iter 1689: -264.58469418810262 -4.54747e-13 1.04325e-05 DIIS @RHF iter 1690: -264.58469418810262 0.00000e+00 1.04325e-05 DIIS @RHF iter 1691: -264.58469418810262 0.00000e+00 1.04325e-05 DIIS @RHF iter 1692: -264.58469418810273 -1.13687e-13 1.04325e-05 DIIS @RHF iter 1693: -264.58469418810279 -5.68434e-14 1.04325e-05 DIIS @RHF iter 1694: -264.58469418810279 0.00000e+00 1.04325e-05 DIIS @RHF iter 1695: -264.58469418810273 5.68434e-14 1.04325e-05 DIIS @RHF iter 1696: -264.58469418810222 5.11591e-13 1.04325e-05 DIIS @RHF iter 1697: -264.58469418810239 -1.70530e-13 1.04325e-05 DIIS @RHF iter 1698: -264.58469418810228 1.13687e-13 1.04325e-05 DIIS @RHF iter 1699: -264.58469418810250 -2.27374e-13 1.04325e-05 DIIS @RHF iter 1700: -264.58469418810262 -1.13687e-13 1.04325e-05 DIIS @RHF iter 1701: -264.58469418810245 1.70530e-13 1.04325e-05 DIIS @RHF iter 1702: -264.58469418810262 -1.70530e-13 1.04325e-05 DIIS @RHF iter 1703: -264.58469418810228 3.41061e-13 1.04325e-05 DIIS @RHF iter 1704: -264.58469418810273 -4.54747e-13 1.04325e-05 DIIS @RHF iter 1705: -264.58469418810245 2.84217e-13 1.04325e-05 DIIS @RHF iter 1706: -264.58469418810267 -2.27374e-13 1.04325e-05 DIIS @RHF iter 1707: -264.58469418810228 3.97904e-13 1.04325e-05 DIIS @RHF iter 1708: -264.58469418810250 -2.27374e-13 1.04325e-05 DIIS @RHF iter 1709: -264.58469418810205 4.54747e-13 1.04325e-05 DIIS @RHF iter 1710: -264.58469418810239 -3.41061e-13 1.04325e-05 DIIS @RHF iter 1711: -264.58469418810267 -2.84217e-13 1.04325e-05 DIIS @RHF iter 1712: -264.58469418810296 -2.84217e-13 1.04325e-05 DIIS @RHF iter 1713: -264.58469418810222 7.38964e-13 1.04325e-05 DIIS @RHF iter 1714: -264.58469418810273 -5.11591e-13 1.04325e-05 DIIS @RHF iter 1715: -264.58469418810239 3.41061e-13 1.04325e-05 DIIS @RHF iter 1716: -264.58469418810245 -5.68434e-14 1.04325e-05 DIIS @RHF iter 1717: -264.58469418810256 -1.13687e-13 1.04325e-05 DIIS @RHF iter 1718: -264.58469418810222 3.41061e-13 1.04325e-05 DIIS @RHF iter 1719: -264.58469418810245 -2.27374e-13 1.04325e-05 DIIS @RHF iter 1720: -264.58469418810239 5.68434e-14 1.04325e-05 DIIS @RHF iter 1721: -264.58469418810256 -1.70530e-13 1.04325e-05 DIIS @RHF iter 1722: -264.58469418810273 -1.70530e-13 1.04325e-05 DIIS @RHF iter 1723: -264.58469418810262 1.13687e-13 1.04325e-05 DIIS @RHF iter 1724: -264.58469418810233 2.84217e-13 1.04325e-05 DIIS @RHF iter 1725: -264.58469418810267 -3.41061e-13 1.04325e-05 DIIS @RHF iter 1726: -264.58469418810250 1.70530e-13 1.04325e-05 DIIS @RHF iter 1727: -264.58469418810228 2.27374e-13 1.04325e-05 DIIS @RHF iter 1728: -264.58469418810222 5.68434e-14 1.04325e-05 DIIS @RHF iter 1729: -264.58469418810256 -3.41061e-13 1.04325e-05 DIIS @RHF iter 1730: -264.58469418810262 -5.68434e-14 1.04325e-05 DIIS @RHF iter 1731: -264.58469418810262 0.00000e+00 1.04325e-05 DIIS @RHF iter 1732: -264.58469418810233 2.84217e-13 1.04325e-05 DIIS @RHF iter 1733: -264.58469418810262 -2.84217e-13 1.04325e-05 DIIS @RHF iter 1734: -264.58469418810273 -1.13687e-13 1.04325e-05 DIIS @RHF iter 1735: -264.58469418810233 3.97904e-13 1.04325e-05 DIIS @RHF iter 1736: -264.58469418810262 -2.84217e-13 1.04325e-05 DIIS @RHF iter 1737: -264.58469418810250 1.13687e-13 1.04325e-05 DIIS @RHF iter 1738: -264.58469418810296 -4.54747e-13 1.04325e-05 DIIS @RHF iter 1739: -264.58469418810250 4.54747e-13 1.04325e-05 DIIS @RHF iter 1740: -264.58469418810262 -1.13687e-13 1.04325e-05 DIIS @RHF iter 1741: -264.58469418810250 1.13687e-13 1.04325e-05 DIIS @RHF iter 1742: -264.58469418810250 0.00000e+00 1.04325e-05 DIIS @RHF iter 1743: -264.58469418810267 -1.70530e-13 1.04325e-05 DIIS @RHF iter 1744: -264.58469418810256 1.13687e-13 1.04325e-05 DIIS @RHF iter 1745: -264.58469418810250 5.68434e-14 1.04325e-05 DIIS @RHF iter 1746: -264.58469418810284 -3.41061e-13 1.04325e-05 DIIS @RHF iter 1747: -264.58469418810262 2.27374e-13 1.04325e-05 DIIS @RHF iter 1748: -264.58469418810262 0.00000e+00 1.04325e-05 DIIS @RHF iter 1749: -264.58469418810239 2.27374e-13 1.04325e-05 DIIS @RHF iter 1750: -264.58469418810284 -4.54747e-13 1.04325e-05 DIIS @RHF iter 1751: -264.58469418810250 3.41061e-13 1.04325e-05 DIIS @RHF iter 1752: -264.58469418810228 2.27374e-13 1.04325e-05 DIIS @RHF iter 1753: -264.58469418810262 -3.41061e-13 1.04325e-05 DIIS @RHF iter 1754: -264.58469418810250 1.13687e-13 1.04325e-05 DIIS @RHF iter 1755: -264.58469418810250 0.00000e+00 1.04325e-05 DIIS @RHF iter 1756: -264.58469418810267 -1.70530e-13 1.04325e-05 DIIS @RHF iter 1757: -264.58469418810228 3.97904e-13 1.04325e-05 DIIS @RHF iter 1758: -264.58469418810245 -1.70530e-13 1.04325e-05 DIIS @RHF iter 1759: -264.58469418810256 -1.13687e-13 1.04325e-05 DIIS @RHF iter 1760: -264.58469418810222 3.41061e-13 1.04325e-05 DIIS @RHF iter 1761: -264.58469418810290 -6.82121e-13 1.04325e-05 DIIS @RHF iter 1762: -264.58469418810245 4.54747e-13 1.04325e-05 DIIS @RHF iter 1763: -264.58469418810250 -5.68434e-14 1.04325e-05 DIIS @RHF iter 1764: -264.58469418810284 -3.41061e-13 1.04325e-05 DIIS @RHF iter 1765: -264.58469418810250 3.41061e-13 1.04325e-05 DIIS @RHF iter 1766: -264.58469418810239 1.13687e-13 1.04325e-05 DIIS @RHF iter 1767: -264.58469418810250 -1.13687e-13 1.04325e-05 DIIS @RHF iter 1768: -264.58469418810250 0.00000e+00 1.04325e-05 DIIS @RHF iter 1769: -264.58469418810216 3.41061e-13 1.04325e-05 DIIS @RHF iter 1770: -264.58469418810228 -1.13687e-13 1.04325e-05 DIIS @RHF iter 1771: -264.58469418810239 -1.13687e-13 1.04325e-05 DIIS @RHF iter 1772: -264.58469418810273 -3.41061e-13 1.04325e-05 DIIS @RHF iter 1773: -264.58469418810216 5.68434e-13 1.04325e-05 DIIS @RHF iter 1774: -264.58469418810245 -2.84217e-13 1.04325e-05 DIIS @RHF iter 1775: -264.58469418810279 -3.41061e-13 1.04325e-05 DIIS @RHF iter 1776: -264.58469418810228 5.11591e-13 1.04325e-05 DIIS @RHF iter 1777: -264.58469418810290 -6.25278e-13 1.04325e-05 DIIS @RHF iter 1778: -264.58469418810250 3.97904e-13 1.04325e-05 DIIS @RHF iter 1779: -264.58469418810262 -1.13687e-13 1.04325e-05 DIIS @RHF iter 1780: -264.58469418810279 -1.70530e-13 1.04325e-05 DIIS @RHF iter 1781: -264.58469418810228 5.11591e-13 1.04325e-05 DIIS @RHF iter 1782: -264.58469418810273 -4.54747e-13 1.04325e-05 DIIS @RHF iter 1783: -264.58469418810239 3.41061e-13 1.04325e-05 DIIS @RHF iter 1784: -264.58469418810228 1.13687e-13 1.04325e-05 DIIS @RHF iter 1785: -264.58469418810250 -2.27374e-13 1.04325e-05 DIIS @RHF iter 1786: -264.58469418810279 -2.84217e-13 1.04325e-05 DIIS @RHF iter 1787: -264.58469418810262 1.70530e-13 1.04325e-05 DIIS @RHF iter 1788: -264.58469418810239 2.27374e-13 1.04325e-05 DIIS @RHF iter 1789: -264.58469418810262 -2.27374e-13 1.04325e-05 DIIS @RHF iter 1790: -264.58469418810256 5.68434e-14 1.04325e-05 DIIS @RHF iter 1791: -264.58469418810273 -1.70530e-13 1.04325e-05 DIIS @RHF iter 1792: -264.58469418810250 2.27374e-13 1.04325e-05 DIIS @RHF iter 1793: -264.58469418810239 1.13687e-13 1.04325e-05 DIIS @RHF iter 1794: -264.58469418810250 -1.13687e-13 1.04325e-05 DIIS @RHF iter 1795: -264.58469418810250 0.00000e+00 1.04325e-05 DIIS @RHF iter 1796: -264.58469418810262 -1.13687e-13 1.04325e-05 DIIS @RHF iter 1797: -264.58469418810239 2.27374e-13 1.04325e-05 DIIS @RHF iter 1798: -264.58469418810296 -5.68434e-13 1.04325e-05 DIIS @RHF iter 1799: -264.58469418810273 2.27374e-13 1.04325e-05 DIIS @RHF iter 1800: -264.58469418810279 -5.68434e-14 1.04325e-05 DIIS @RHF iter 1801: -264.58469418810262 1.70530e-13 1.04325e-05 DIIS @RHF iter 1802: -264.58469418810222 3.97904e-13 1.04325e-05 DIIS @RHF iter 1803: -264.58469418810250 -2.84217e-13 1.04325e-05 DIIS @RHF iter 1804: -264.58469418810250 0.00000e+00 1.04325e-05 DIIS @RHF iter 1805: -264.58469418810256 -5.68434e-14 1.04325e-05 DIIS @RHF iter 1806: -264.58469418810284 -2.84217e-13 1.04325e-05 DIIS @RHF iter 1807: -264.58469418810228 5.68434e-13 1.04325e-05 DIIS @RHF iter 1808: -264.58469418810256 -2.84217e-13 1.04325e-05 DIIS @RHF iter 1809: -264.58469418810239 1.70530e-13 1.04325e-05 DIIS @RHF iter 1810: -264.58469418810279 -3.97904e-13 1.04325e-05 DIIS @RHF iter 1811: -264.58469418810245 3.41061e-13 1.04325e-05 DIIS @RHF iter 1812: -264.58469418810250 -5.68434e-14 1.04325e-05 DIIS @RHF iter 1813: -264.58469418810279 -2.84217e-13 1.04325e-05 DIIS @RHF iter 1814: -264.58469418810262 1.70530e-13 1.04325e-05 DIIS @RHF iter 1815: -264.58469418810273 -1.13687e-13 1.04325e-05 DIIS @RHF iter 1816: -264.58469418810256 1.70530e-13 1.04325e-05 DIIS @RHF iter 1817: -264.58469418810267 -1.13687e-13 1.04325e-05 DIIS @RHF iter 1818: -264.58469418810233 3.41061e-13 1.04325e-05 DIIS @RHF iter 1819: -264.58469418810250 -1.70530e-13 1.04325e-05 DIIS @RHF iter 1820: -264.58469418810250 0.00000e+00 1.04325e-05 DIIS @RHF iter 1821: -264.58469418810245 5.68434e-14 1.04325e-05 DIIS @RHF iter 1822: -264.58469418810239 5.68434e-14 1.04325e-05 DIIS @RHF iter 1823: -264.58469418810239 0.00000e+00 1.04325e-05 DIIS @RHF iter 1824: -264.58469418810279 -3.97904e-13 1.04325e-05 DIIS @RHF iter 1825: -264.58469418810267 1.13687e-13 1.04325e-05 DIIS @RHF iter 1826: -264.58469418810216 5.11591e-13 1.04325e-05 DIIS @RHF iter 1827: -264.58469418810262 -4.54747e-13 1.04325e-05 DIIS @RHF iter 1828: -264.58469418810262 0.00000e+00 1.04325e-05 DIIS @RHF iter 1829: -264.58469418810267 -5.68434e-14 1.04325e-05 DIIS @RHF iter 1830: -264.58469418810284 -1.70530e-13 1.04325e-05 DIIS @RHF iter 1831: -264.58469418810279 5.68434e-14 1.04325e-05 DIIS @RHF iter 1832: -264.58469418810222 5.68434e-13 1.04325e-05 DIIS @RHF iter 1833: -264.58469418810239 -1.70530e-13 1.04325e-05 DIIS @RHF iter 1834: -264.58469418810250 -1.13687e-13 1.04325e-05 DIIS @RHF iter 1835: -264.58469418810262 -1.13687e-13 1.04325e-05 DIIS @RHF iter 1836: -264.58469418810273 -1.13687e-13 1.04325e-05 DIIS @RHF iter 1837: -264.58469418810250 2.27374e-13 1.04325e-05 DIIS @RHF iter 1838: -264.58469418810245 5.68434e-14 1.04325e-05 DIIS @RHF iter 1839: -264.58469418810262 -1.70530e-13 1.04325e-05 DIIS @RHF iter 1840: -264.58469418810262 0.00000e+00 1.04325e-05 DIIS @RHF iter 1841: -264.58469418810273 -1.13687e-13 1.04325e-05 DIIS @RHF iter 1842: -264.58469418810267 5.68434e-14 1.04325e-05 DIIS @RHF iter 1843: -264.58469418810279 -1.13687e-13 1.04325e-05 DIIS @RHF iter 1844: -264.58469418810267 1.13687e-13 1.04325e-05 DIIS @RHF iter 1845: -264.58469418810273 -5.68434e-14 1.04325e-05 DIIS @RHF iter 1846: -264.58469418810256 1.70530e-13 1.04325e-05 DIIS @RHF iter 1847: -264.58469418810250 5.68434e-14 1.04325e-05 DIIS @RHF iter 1848: -264.58469418810290 -3.97904e-13 1.04325e-05 DIIS @RHF iter 1849: -264.58469418810239 5.11591e-13 1.04325e-05 DIIS @RHF iter 1850: -264.58469418810262 -2.27374e-13 1.04325e-05 DIIS @RHF iter 1851: -264.58469418810256 5.68434e-14 1.04325e-05 DIIS @RHF iter 1852: -264.58469418810273 -1.70530e-13 1.04325e-05 DIIS @RHF iter 1853: -264.58469418810262 1.13687e-13 1.04325e-05 DIIS @RHF iter 1854: -264.58469418810250 1.13687e-13 1.04325e-05 DIIS @RHF iter 1855: -264.58469418810250 0.00000e+00 1.04325e-05 DIIS @RHF iter 1856: -264.58469418810273 -2.27374e-13 1.04325e-05 DIIS @RHF iter 1857: -264.58469418810262 1.13687e-13 1.04325e-05 DIIS @RHF iter 1858: -264.58469418810245 1.70530e-13 1.04325e-05 DIIS @RHF iter 1859: -264.58469418810250 -5.68434e-14 1.04325e-05 DIIS @RHF iter 1860: -264.58469418810262 -1.13687e-13 1.04325e-05 DIIS @RHF iter 1861: -264.58469418810262 0.00000e+00 1.04325e-05 DIIS @RHF iter 1862: -264.58469418810250 1.13687e-13 1.04325e-05 DIIS @RHF iter 1863: -264.58469418810222 2.84217e-13 1.04325e-05 DIIS @RHF iter 1864: -264.58469418810273 -5.11591e-13 1.04325e-05 DIIS @RHF iter 1865: -264.58469418810222 5.11591e-13 1.04325e-05 DIIS @RHF iter 1866: -264.58469418810256 -3.41061e-13 1.04325e-05 DIIS @RHF iter 1867: -264.58469418810267 -1.13687e-13 1.04325e-05 DIIS @RHF iter 1868: -264.58469418810239 2.84217e-13 1.04325e-05 DIIS @RHF iter 1869: -264.58469418810250 -1.13687e-13 1.04325e-05 DIIS @RHF iter 1870: -264.58469418810245 5.68434e-14 1.04325e-05 DIIS @RHF iter 1871: -264.58469418810279 -3.41061e-13 1.04325e-05 DIIS @RHF iter 1872: -264.58469418810267 1.13687e-13 1.04325e-05 DIIS @RHF iter 1873: -264.58469418810222 4.54747e-13 1.04325e-05 DIIS @RHF iter 1874: -264.58469418810256 -3.41061e-13 1.04325e-05 DIIS @RHF iter 1875: -264.58469418810267 -1.13687e-13 1.04325e-05 DIIS @RHF iter 1876: -264.58469418810256 1.13687e-13 1.04325e-05 DIIS @RHF iter 1877: -264.58469418810284 -2.84217e-13 1.04325e-05 DIIS @RHF iter 1878: -264.58469418810290 -5.68434e-14 1.04325e-05 DIIS @RHF iter 1879: -264.58469418810250 3.97904e-13 1.04325e-05 DIIS @RHF iter 1880: -264.58469418810296 -4.54747e-13 1.04325e-05 DIIS @RHF iter 1881: -264.58469418810228 6.82121e-13 1.04325e-05 DIIS @RHF iter 1882: -264.58469418810267 -3.97904e-13 1.04325e-05 DIIS @RHF iter 1883: -264.58469418810239 2.84217e-13 1.04325e-05 DIIS @RHF iter 1884: -264.58469418810245 -5.68434e-14 1.04325e-05 DIIS @RHF iter 1885: -264.58469418810273 -2.84217e-13 1.04325e-05 DIIS @RHF iter 1886: -264.58469418810296 -2.27374e-13 1.04325e-05 DIIS @RHF iter 1887: -264.58469418810245 5.11591e-13 1.04325e-05 DIIS @RHF iter 1888: -264.58469418810256 -1.13687e-13 1.04325e-05 DIIS @RHF iter 1889: -264.58469418810256 0.00000e+00 1.04325e-05 DIIS @RHF iter 1890: -264.58469418810256 0.00000e+00 1.04325e-05 DIIS @RHF iter 1891: -264.58469418810245 1.13687e-13 1.04325e-05 DIIS @RHF iter 1892: -264.58469418810250 -5.68434e-14 1.04325e-05 DIIS @RHF iter 1893: -264.58469418810267 -1.70530e-13 1.04325e-05 DIIS @RHF iter 1894: -264.58469418810245 2.27374e-13 1.04325e-05 DIIS @RHF iter 1895: -264.58469418810250 -5.68434e-14 1.04325e-05 DIIS @RHF iter 1896: -264.58469418810262 -1.13687e-13 1.04325e-05 DIIS @RHF iter 1897: -264.58469418810239 2.27374e-13 1.04325e-05 DIIS @RHF iter 1898: -264.58469418810267 -2.84217e-13 1.04325e-05 DIIS @RHF iter 1899: -264.58469418810228 3.97904e-13 1.04325e-05 DIIS @RHF iter 1900: -264.58469418810199 2.84217e-13 1.04325e-05 DIIS @RHF iter 1901: -264.58469418810284 -8.52651e-13 1.04325e-05 DIIS @RHF iter 1902: -264.58469418810273 1.13687e-13 1.04325e-05 DIIS @RHF iter 1903: -264.58469418810256 1.70530e-13 1.04325e-05 DIIS @RHF iter 1904: -264.58469418810262 -5.68434e-14 1.04325e-05 DIIS @RHF iter 1905: -264.58469418810233 2.84217e-13 1.04325e-05 DIIS @RHF iter 1906: -264.58469418810233 0.00000e+00 1.04325e-05 DIIS @RHF iter 1907: -264.58469418810262 -2.84217e-13 1.04325e-05 DIIS @RHF iter 1908: -264.58469418810256 5.68434e-14 1.04325e-05 DIIS @RHF iter 1909: -264.58469418810250 5.68434e-14 1.04325e-05 DIIS @RHF iter 1910: -264.58469418810307 -5.68434e-13 1.04325e-05 DIIS @RHF iter 1911: -264.58469418810262 4.54747e-13 1.04325e-05 DIIS @RHF iter 1912: -264.58469418810262 0.00000e+00 1.04325e-05 DIIS @RHF iter 1913: -264.58469418810250 1.13687e-13 1.04325e-05 DIIS @RHF iter 1914: -264.58469418810273 -2.27374e-13 1.04325e-05 DIIS @RHF iter 1915: -264.58469418810267 5.68434e-14 1.04325e-05 DIIS @RHF iter 1916: -264.58469418810301 -3.41061e-13 1.04325e-05 DIIS @RHF iter 1917: -264.58469418810267 3.41061e-13 1.04325e-05 DIIS @RHF iter 1918: -264.58469418810250 1.70530e-13 1.04325e-05 DIIS @RHF iter 1919: -264.58469418810239 1.13687e-13 1.04325e-05 DIIS @RHF iter 1920: -264.58469418810262 -2.27374e-13 1.04325e-05 DIIS @RHF iter 1921: -264.58469418810233 2.84217e-13 1.04325e-05 DIIS @RHF iter 1922: -264.58469418810267 -3.41061e-13 1.04325e-05 DIIS @RHF iter 1923: -264.58469418810284 -1.70530e-13 1.04325e-05 DIIS @RHF iter 1924: -264.58469418810267 1.70530e-13 1.04325e-05 DIIS @RHF iter 1925: -264.58469418810228 3.97904e-13 1.04325e-05 DIIS @RHF iter 1926: -264.58469418810233 -5.68434e-14 1.04325e-05 DIIS @RHF iter 1927: -264.58469418810256 -2.27374e-13 1.04325e-05 DIIS @RHF iter 1928: -264.58469418810256 0.00000e+00 1.04325e-05 DIIS @RHF iter 1929: -264.58469418810250 5.68434e-14 1.04325e-05 DIIS @RHF iter 1930: -264.58469418810233 1.70530e-13 1.04325e-05 DIIS @RHF iter 1931: -264.58469418810228 5.68434e-14 1.04325e-05 DIIS @RHF iter 1932: -264.58469418810239 -1.13687e-13 1.04325e-05 DIIS @RHF iter 1933: -264.58469418810239 0.00000e+00 1.04325e-05 DIIS @RHF iter 1934: -264.58469418810245 -5.68434e-14 1.04325e-05 DIIS @RHF iter 1935: -264.58469418810239 5.68434e-14 1.04325e-05 DIIS @RHF iter 1936: -264.58469418810262 -2.27374e-13 1.04325e-05 DIIS @RHF iter 1937: -264.58469418810267 -5.68434e-14 1.04325e-05 DIIS @RHF iter 1938: -264.58469418810222 4.54747e-13 1.04325e-05 DIIS @RHF iter 1939: -264.58469418810250 -2.84217e-13 1.04325e-05 DIIS @RHF iter 1940: -264.58469418810250 0.00000e+00 1.04325e-05 DIIS @RHF iter 1941: -264.58469418810267 -1.70530e-13 1.04325e-05 DIIS @RHF iter 1942: -264.58469418810267 0.00000e+00 1.04325e-05 DIIS @RHF iter 1943: -264.58469418810262 5.68434e-14 1.04325e-05 DIIS @RHF iter 1944: -264.58469418810233 2.84217e-13 1.04325e-05 DIIS @RHF iter 1945: -264.58469418810279 -4.54747e-13 1.04325e-05 DIIS @RHF iter 1946: -264.58469418810279 0.00000e+00 1.04325e-05 DIIS @RHF iter 1947: -264.58469418810262 1.70530e-13 1.04325e-05 DIIS @RHF iter 1948: -264.58469418810250 1.13687e-13 1.04325e-05 DIIS @RHF iter 1949: -264.58469418810233 1.70530e-13 1.04325e-05 DIIS @RHF iter 1950: -264.58469418810284 -5.11591e-13 1.04325e-05 DIIS @RHF iter 1951: -264.58469418810250 3.41061e-13 1.04325e-05 DIIS @RHF iter 1952: -264.58469418810256 -5.68434e-14 1.04325e-05 DIIS @RHF iter 1953: -264.58469418810262 -5.68434e-14 1.04325e-05 DIIS @RHF iter 1954: -264.58469418810267 -5.68434e-14 1.04325e-05 DIIS @RHF iter 1955: -264.58469418810284 -1.70530e-13 1.04325e-05 DIIS @RHF iter 1956: -264.58469418810273 1.13687e-13 1.04325e-05 DIIS @RHF iter 1957: -264.58469418810239 3.41061e-13 1.04325e-05 DIIS @RHF iter 1958: -264.58469418810239 0.00000e+00 1.04325e-05 DIIS @RHF iter 1959: -264.58469418810262 -2.27374e-13 1.04325e-05 DIIS @RHF iter 1960: -264.58469418810262 0.00000e+00 1.04325e-05 DIIS @RHF iter 1961: -264.58469418810222 3.97904e-13 1.04325e-05 DIIS @RHF iter 1962: -264.58469418810301 -7.95808e-13 1.04325e-05 DIIS @RHF iter 1963: -264.58469418810279 2.27374e-13 1.04325e-05 DIIS @RHF iter 1964: -264.58469418810262 1.70530e-13 1.04325e-05 DIIS @RHF iter 1965: -264.58469418810233 2.84217e-13 1.04325e-05 DIIS @RHF iter 1966: -264.58469418810273 -3.97904e-13 1.04325e-05 DIIS @RHF iter 1967: -264.58469418810239 3.41061e-13 1.04325e-05 DIIS @RHF iter 1968: -264.58469418810262 -2.27374e-13 1.04325e-05 DIIS @RHF iter 1969: -264.58469418810233 2.84217e-13 1.04325e-05 DIIS @RHF iter 1970: -264.58469418810245 -1.13687e-13 1.04325e-05 DIIS @RHF iter 1971: -264.58469418810250 -5.68434e-14 1.04325e-05 DIIS @RHF iter 1972: -264.58469418810273 -2.27374e-13 1.04325e-05 DIIS @RHF iter 1973: -264.58469418810228 4.54747e-13 1.04325e-05 DIIS @RHF iter 1974: -264.58469418810250 -2.27374e-13 1.04325e-05 DIIS @RHF iter 1975: -264.58469418810211 3.97904e-13 1.04325e-05 DIIS @RHF iter 1976: -264.58469418810211 0.00000e+00 1.04325e-05 DIIS @RHF iter 1977: -264.58469418810256 -4.54747e-13 1.04325e-05 DIIS @RHF iter 1978: -264.58469418810279 -2.27374e-13 1.04325e-05 DIIS @RHF iter 1979: -264.58469418810250 2.84217e-13 1.04325e-05 DIIS @RHF iter 1980: -264.58469418810262 -1.13687e-13 1.04325e-05 DIIS @RHF iter 1981: -264.58469418810267 -5.68434e-14 1.04325e-05 DIIS @RHF iter 1982: -264.58469418810228 3.97904e-13 1.04325e-05 DIIS @RHF iter 1983: -264.58469418810262 -3.41061e-13 1.04325e-05 DIIS @RHF iter 1984: -264.58469418810262 0.00000e+00 1.04325e-05 DIIS @RHF iter 1985: -264.58469418810228 3.41061e-13 1.04325e-05 DIIS @RHF iter 1986: -264.58469418810273 -4.54747e-13 1.04325e-05 DIIS @RHF iter 1987: -264.58469418810245 2.84217e-13 1.04325e-05 DIIS @RHF iter 1988: -264.58469418810250 -5.68434e-14 1.04325e-05 DIIS @RHF iter 1989: -264.58469418810245 5.68434e-14 1.04325e-05 DIIS @RHF iter 1990: -264.58469418810245 0.00000e+00 1.04325e-05 DIIS @RHF iter 1991: -264.58469418810290 -4.54747e-13 1.04325e-05 DIIS @RHF iter 1992: -264.58469418810239 5.11591e-13 1.04325e-05 DIIS @RHF iter 1993: -264.58469418810256 -1.70530e-13 1.04325e-05 DIIS @RHF iter 1994: -264.58469418810245 1.13687e-13 1.04325e-05 DIIS @RHF iter 1995: -264.58469418810216 2.84217e-13 1.04325e-05 DIIS @RHF iter 1996: -264.58469418810267 -5.11591e-13 1.04325e-05 DIIS @RHF iter 1997: -264.58469418810239 2.84217e-13 1.04325e-05 DIIS @RHF iter 1998: -264.58469418810250 -1.13687e-13 1.04325e-05 DIIS @RHF iter 1999: -264.58469418810273 -2.27374e-13 1.04325e-05 DIIS @RHF iter 2000: -264.58469418810250 2.27374e-13 1.04325e-05 DIIS PsiException: Could not converge SCF iterations in 2000 iterations. Failed to converge.