----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.5 release Git: Rev {HEAD} e9f4d6d D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, and A. Jiang Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Friday, 11 March 2022 02:16PM Process ID: 21244 Host: Logray PSIDATADIR: C:\Users\7G5348848\Anaconda3\envs\psi4-conda\lib\share\psi4 Memory: 500.0 MiB Threads: 4 ==> Input File <== -------------------------------------------------------------------------- #Test for DFT benzene optimization #first: conda activate psi4-conda #run by psi4 input -n 4 output memory 6 GB set basis 6-31G molecule { 0 1 #charge, multiplicity 1=singlet pubchem:benzene } set freeze_core True set cubeprop_tasks ['frontier_orbitals'] E, wfn = optimize('b3lyp', return_wfn=True) cubeprop(wfn) #molden(wfn, 'testcube.molden')-------------------------------------------------------------------------- Memory set to 5.588 GiB by Python driver. Scratch directory: C:\Users\7G5348~1\AppData\Local\Temp/ gradient() will perform analytic gradient computation. *** tstart() called on Logray *** at Fri Mar 11 14:16:08 2022 => Loading Basis Set <= Name: 6-31G Role: ORBITAL Keyword: BASIS atoms 1-6 entry C line 87 file C:\Users\7G5348848\Anaconda3\envs\psi4-conda\lib\share\psi4\basis\6-31g.gbs atoms 7-12 entry H line 26 file C:\Users\7G5348848\Anaconda3\envs\psi4-conda\lib\share\psi4\basis\6-31g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 1626 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.213116666667 -0.688416666667 -0.000001291306 12.000000000000 C -1.202816666667 0.706383333333 0.000098708694 12.000000000000 C -0.010316666667 -1.394816666667 -0.000001291306 12.000000000000 C 0.010383333333 1.394783333333 -0.000101291306 12.000000000000 C 1.202783333333 -0.706316666667 -0.000001291306 12.000000000000 C 1.213083333333 0.688383333333 -0.000001291306 12.000000000000 H -2.157716666667 -1.224416666667 -0.000001291306 1.007825032230 H -2.139316666667 1.256383333333 0.000098708694 1.007825032230 H -0.018416666667 -2.480916666667 -0.000101291306 1.007825032230 H 0.018383333333 2.480783333333 -0.000001291306 1.007825032230 H 2.139383333333 -1.256316666667 0.000098708694 1.007825032230 H 2.157683333333 1.224483333333 -0.000001291306 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.19016 B = 0.19015 C = 0.09508 [cm^-1] Rotational constants: A = 5700.99456 B = 5700.61229 C = 2850.40172 [MHz] Nuclear repulsion = 203.432213435002836 Charge = 0 Multiplicity = 1 Electrons = 42 Nalpha = 21 Nbeta = 21 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-31G Blend: 6-31G Number of shells: 42 Number of basis functions: 66 Number of Cartesian functions: 66 Spherical Harmonics?: false Max angular momentum: 1 ==> DFT Potential <== => LibXC <= Version 5.2.2 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 252875 Total Blocks = 1976 Max Points = 256 Max Functions = 66 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-31G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-6 entry C line 121 file C:\Users\7G5348848\Anaconda3\envs\psi4-conda\lib\share\psi4\basis\cc-pvdz-jkfit.gbs atoms 7-12 entry H line 51 file C:\Users\7G5348848\Anaconda3\envs\psi4-conda\lib\share\psi4\basis\cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.025 GiB; user supplied 3.766 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 3856 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.8264 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31G AUX) Blend: CC-PVDZ-JKFIT Number of shells: 198 Number of basis functions: 636 Number of Cartesian functions: 636 Spherical Harmonics?: false Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 0.425 [GiB]. Minimum eigenvalue in the overlap matrix is 6.9278685064E-04. Reciprocal condition number of the overlap matrix is 1.2365206795E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 66 66 ------------------------- Total 66 66 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -231.72930788808546 -2.31729e+02 0.00000e+00 @DF-RKS iter 1: -231.89845496631213 -1.69147e-01 1.05871e-02 DIIS @DF-RKS iter 2: -231.89273700712161 5.71796e-03 1.09055e-02 DIIS @DF-RKS iter 3: -232.19819858543644 -3.05462e-01 3.01430e-04 DIIS @DF-RKS iter 4: -232.19847276295948 -2.74178e-04 3.39317e-05 DIIS @DF-RKS iter 5: -232.19847619817392 -3.43521e-06 3.70414e-06 DIIS @DF-RKS iter 6: -232.19847617228302 2.58909e-08 4.87623e-06 DIIS @DF-RKS iter 7: -232.19847623602692 -6.37439e-08 1.42042e-07 DIIS @DF-RKS iter 8: -232.19847623604366 -1.67404e-11 1.25271e-07 DIIS @DF-RKS iter 9: -232.19847623607910 -3.54419e-11 2.53457e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 42.0000205179 ; deviation = 2.052e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -10.184381 2A -10.184170 3A -10.184166 4A -10.183698 5A -10.183693 6A -10.183494 7A -0.854084 8A -0.745269 9A -0.745248 10A -0.601609 11A -0.601586 12A -0.523872 13A -0.459127 14A -0.445289 15A -0.421992 16A -0.421977 17A -0.363363 18A -0.342045 19A -0.342018 20A -0.248991 21A -0.248971 Virtual: 22A 0.004962 23A 0.004985 24A 0.092239 25A 0.143693 26A 0.143706 27A 0.163296 28A 0.182107 29A 0.182116 30A 0.191186 31A 0.305199 32A 0.305215 33A 0.324010 34A 0.324041 35A 0.495031 36A 0.525650 37A 0.547606 38A 0.563114 39A 0.592348 40A 0.610506 41A 0.610523 42A 0.624925 43A 0.624968 44A 0.634988 45A 0.668087 46A 0.668093 47A 0.668252 48A 0.668285 49A 0.743106 50A 0.848195 51A 0.859373 52A 0.859375 53A 0.902333 54A 0.902353 55A 0.969765 56A 0.977934 57A 1.007548 58A 1.007604 59A 1.129471 60A 1.129507 61A 1.193596 62A 1.193651 63A 1.225348 64A 1.465136 65A 1.465161 66A 1.912198 Final Occupation by Irrep: A DOCC [ 21 ] @DF-RKS Final Energy: -232.19847623607910 => Energetics <= Nuclear Repulsion Energy = 203.4322134350028364 One-Electron Energy = -714.0697982953993233 Two-Electron Energy = 306.6013803684371055 DFT Exchange-Correlation Energy = -28.1622717441197175 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -232.1984762360791024 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: 0.0001 Electronic Dipole Moment: [e a0] X: -0.0000 Y: 0.0000 Z: -0.0001 Dipole Moment: [e a0] X: -0.0000 Y: 0.0000 Z: 0.0000 Total: 0.0001 Dipole Moment: [D] X: -0.0001 Y: 0.0001 Z: 0.0001 Total: 0.0002 *** tstop() called on Logray at Fri Mar 11 14:16:29 2022 Module time: user time = nan seconds = nan minutes system time = nan seconds = nan minutes total time = 21 seconds = 0.35 minutes Total time: user time = nan seconds = nan minutes system time = nan seconds = nan minutes total time = 21 seconds = 0.35 minutes *** tstart() called on Logray *** at Fri Mar 11 14:16:29 2022 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.213116666667 -0.688416666667 -0.000001291306 12.000000000000 C -1.202816666667 0.706383333333 0.000098708694 12.000000000000 C -0.010316666667 -1.394816666667 -0.000001291306 12.000000000000 C 0.010383333333 1.394783333333 -0.000101291306 12.000000000000 C 1.202783333333 -0.706316666667 -0.000001291306 12.000000000000 C 1.213083333333 0.688383333333 -0.000001291306 12.000000000000 H -2.157716666667 -1.224416666667 -0.000001291306 1.007825032230 H -2.139316666667 1.256383333333 0.000098708694 1.007825032230 H -0.018416666667 -2.480916666667 -0.000101291306 1.007825032230 H 0.018383333333 2.480783333333 -0.000001291306 1.007825032230 H 2.139383333333 -1.256316666667 0.000098708694 1.007825032230 H 2.157683333333 1.224483333333 -0.000001291306 1.007825032230 Nuclear repulsion = 203.432213435002836 ==> Basis Set <== Basis Set: 6-31G Blend: 6-31G Number of shells: 42 Number of basis functions: 66 Number of Cartesian functions: 66 Spherical Harmonics?: false Max angular momentum: 1 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 1219 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31G AUX) Blend: CC-PVDZ-JKFIT Number of shells: 198 Number of basis functions: 636 Number of Cartesian functions: 636 Spherical Harmonics?: false Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.2 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 252875 Total Blocks = 1976 Max Points = 256 Max Functions = 66 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.004955338734 0.002835507847 -0.000013198627 2 0.004869789025 -0.002890606560 0.000030465055 3 0.000086926267 0.005739660772 0.000013063333 4 0.000030784772 -0.005710814771 -0.000037166662 5 -0.004965275492 0.003014957359 -0.000011759509 6 -0.005030826675 -0.002918351735 0.000015235838 7 -0.000137115637 -0.000066743106 -0.000000650710 8 -0.000126042939 0.000070926128 -0.000003282703 9 -0.000005543380 -0.000188725611 -0.000004365125 10 -0.000011935716 0.000118129949 0.000007575040 11 0.000174798471 -0.000097844856 0.000004152793 12 0.000159085457 0.000093922054 -0.000000076208 *** tstop() called on Logray at Fri Mar 11 14:16:33 2022 Module time: user time = nan seconds = nan minutes system time = nan seconds = nan minutes total time = 4 seconds = 0.07 minutes Total time: user time = nan seconds = nan minutes system time = nan seconds = nan minutes total time = 25 seconds = 0.42 minutes ----------------------------------------- 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 8 9 10 11 12 ---Fragment 1 Bond Connectivity--- 1 : 2 3 7 2 : 1 4 8 3 : 1 5 9 4 : 2 6 10 5 : 3 6 11 6 : 4 5 12 7 : 1 8 : 2 9 : 3 10 : 4 11 : 5 12 : 6 ---Fragment 1 Geometry and Gradient--- C -2.2924582582 -1.3009189602 -0.0000024402 C -2.2729940791 1.3348710396 0.0001865324 C -0.0194956745 -2.6358214952 -0.0000024402 C 0.0196216563 2.6357585044 -0.0001914128 C 2.2729310883 -1.3347450578 -0.0000024402 C 2.2923952674 1.3008559693 -0.0000024402 H -4.0774935563 -2.3138121634 -0.0000024402 H -4.0427225956 2.3742204086 0.0001865324 H -0.0348024561 -4.6882530401 -0.0001914128 H 0.0347394653 4.6880010766 -0.0000024402 H 4.0428485774 -2.3740944268 0.0001865324 H 4.0774305655 2.3139381452 -0.0000024402 0.0049553387 0.0028355078 -0.0000131986 0.0048697890 -0.0028906066 0.0000304651 0.0000869263 0.0057396608 0.0000130633 0.0000307848 -0.0057108148 -0.0000371667 -0.0049652755 0.0030149574 -0.0000117595 -0.0050308267 -0.0029183517 0.0000152358 -0.0001371156 -0.0000667431 -0.0000006507 -0.0001260429 0.0000709261 -0.0000032827 -0.0000055434 -0.0001887256 -0.0000043651 -0.0000119357 0.0001181299 0.0000075750 0.0001747985 -0.0000978449 0.0000041528 0.0001590855 0.0000939221 -0.0000000762 Previous optimization step data not found. Starting new optimization. ---Fragment 1 Intrafragment Coordinates--- - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,2) = 2.635862 1.394838 R(1,3) = 2.635967 1.394894 R(1,7) = 2.052390 1.086078 R(2,4) = 2.635981 1.394901 R(2,8) = 2.052361 1.086063 R(3,5) = 2.635910 1.394863 R(3,9) = 2.052489 1.086130 R(4,6) = 2.635804 1.394808 R(4,10) = 2.052298 1.086029 R(5,6) = 2.635673 1.394738 R(5,11) = 2.052524 1.086149 R(6,12) = 2.052483 1.086127 B(1,2,4) = 2.094304 119.994756 B(1,2,8) = 2.094436 120.002326 B(1,3,5) = 2.094346 119.997182 B(1,3,9) = 2.094365 119.998262 B(2,1,3) = 2.094438 120.002462 B(2,1,7) = 2.094312 119.995232 B(2,4,6) = 2.094407 120.000700 B(2,4,10) = 2.094285 119.993719 B(3,1,7) = 2.094435 120.002306 B(3,5,6) = 2.094402 120.000387 B(3,5,11) = 2.094395 119.999989 B(4,2,8) = 2.094446 120.002917 B(4,6,5) = 2.094474 120.004512 B(4,6,12) = 2.094319 119.995638 B(5,3,9) = 2.094475 120.004556 B(5,6,12) = 2.094392 119.999850 B(6,4,10) = 2.094492 120.005578 B(6,5,11) = 2.094389 119.999624 D(1,2,4,6) = -0.000331 -0.018971 D(1,2,4,10) = -3.141569 -179.998652 D(1,3,5,6) = 0.000000 0.000000 D(1,3,5,11) = 3.141486 179.993909 D(2,1,3,5) = -0.000083 -0.004743 D(2,1,3,9) = -3.141569 -179.998652 D(2,4,6,5) = 0.000248 0.014230 D(2,4,6,12) = -3.141427 -179.990514 D(3,1,2,4) = 0.000248 0.014228 D(3,1,2,8) = 3.141593 180.000000 D(3,5,6,4) = -0.000083 -0.004743 D(3,5,6,12) = 3.141593 180.000000 D(4,2,1,7) = -3.141427 -179.990515 D(4,6,5,11) = -3.141569 -179.998652 D(5,3,1,7) = 3.141593 180.000000 D(5,6,4,10) = 3.141486 179.993908 D(6,4,2,8) = 3.141510 179.995257 D(6,5,3,9) = 3.141486 179.993908 D(7,1,2,8) = -0.000083 -0.004743 D(7,1,3,9) = 0.000106 0.006091 D(8,2,4,10) = 0.000272 0.015577 D(9,3,5,11) = -0.000213 -0.012183 D(10,4,6,12) = -0.000189 -0.010836 D(11,5,6,12) = 0.000106 0.006091 Current energy : -232.1984762361 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 0.02940 Projected energy change by RFO approximation: -0.0004014525 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(1,2) = 1.394838 0.045969 0.006341 1.401179 2 R(1,3) = 1.394894 0.045531 0.006283 1.401177 3 R(1,7) = 1.086078 -0.001254 -0.000228 1.085850 4 R(2,4) = 1.394901 0.045640 0.006301 1.401202 5 R(2,8) = 1.086063 -0.001191 -0.000217 1.085846 6 R(3,5) = 1.394863 0.045822 0.006327 1.401191 7 R(3,9) = 1.086130 -0.001555 -0.000283 1.085847 8 R(4,6) = 1.394808 0.046079 0.006364 1.401172 9 R(4,10) = 1.086029 -0.000972 -0.000177 1.085853 10 R(5,6) = 1.394738 0.046612 0.006437 1.401175 11 R(5,11) = 1.086149 -0.001650 -0.000300 1.085849 12 R(6,12) = 1.086127 -0.001522 -0.000277 1.085850 13 B(1,2,4) = 119.994756 0.000002 0.006059 120.000814 14 B(1,2,8) = 120.002326 -0.000001 -0.002672 119.999654 15 B(1,3,5) = 119.997182 0.000000 -0.000604 119.996577 16 B(1,3,9) = 119.998262 0.000000 0.002428 120.000690 17 B(2,1,3) = 120.002462 0.000001 0.000013 120.002475 18 B(2,1,7) = 119.995232 0.000001 0.004128 119.999360 19 B(2,4,6) = 120.000700 -0.000001 -0.004406 119.996294 20 B(2,4,10) = 119.993719 0.000002 0.006271 119.999990 21 B(3,1,7) = 120.002306 -0.000001 -0.004141 119.998165 22 B(3,5,6) = 120.000387 -0.000000 0.000639 120.001026 23 B(3,5,11) = 119.999989 -0.000000 -0.001228 119.998761 24 B(4,2,8) = 120.002917 -0.000001 -0.003386 119.999531 25 B(4,6,5) = 120.004512 -0.000001 -0.001699 120.002813 26 B(4,6,12) = 119.995638 0.000001 0.001395 119.997033 27 B(5,3,9) = 120.004556 -0.000000 -0.001823 120.002733 28 B(5,6,12) = 119.999850 0.000000 0.000303 120.000154 29 B(6,4,10) = 120.005578 -0.000000 -0.001863 120.003715 30 B(6,5,11) = 119.999624 0.000000 0.000589 120.000213 31 D(1,2,4,6) = -0.018971 0.000000 0.029534 0.010563 32 D(1,2,4,10) = -179.998652 0.000000 0.000424 -179.998227 33 D(1,3,5,6) = 0.000000 -0.000000 0.000000 0.000000 34 D(1,3,5,11) = 179.993909 0.000000 0.006091 180.000000 35 D(2,1,3,5) = -0.004743 0.000000 0.007238 0.002495 36 D(2,1,3,9) = -179.998652 0.000000 0.001112 -179.997540 37 D(2,4,6,5) = 0.014230 -0.000000 -0.022421 -0.008191 38 D(2,4,6,12) = -179.990514 -0.000000 -0.016086 -180.006599 39 D(3,1,2,4) = 0.014228 -0.000000 -0.021943 -0.007715 40 D(3,1,2,8) = 180.000000 -0.000000 -0.000897 179.999103 41 D(3,5,6,4) = -0.004743 0.000000 0.007715 0.002972 42 D(3,5,6,12) = 180.000000 0.000000 0.001380 180.001380 43 D(4,2,1,7) = -179.990515 -0.000000 -0.014989 -180.005504 44 D(4,6,5,11) = -179.998652 0.000000 0.001436 -179.997216 45 D(5,3,1,7) = 180.000000 0.000000 0.000000 180.000000 46 D(5,6,4,10) = 179.993908 0.000000 0.006092 180.000000 47 D(6,4,2,8) = 179.995257 0.000000 0.008488 180.003745 48 D(6,5,3,9) = 179.993908 0.000000 0.006092 180.000000 49 D(7,1,2,8) = -0.004743 0.000000 0.006056 0.001314 50 D(7,1,3,9) = 0.006091 -0.000000 -0.006091 0.000000 51 D(8,2,4,10) = 0.015577 -0.000000 -0.020622 -0.005045 52 D(9,3,5,11) = -0.012183 0.000000 0.012183 0.000000 53 D(10,4,6,12) = -0.010836 0.000000 0.013027 0.002191 54 D(11,5,6,12) = 0.006091 -0.000000 -0.004899 0.001192 --------------------------------------------------------------------------- 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 -232.19847624 -2.32e+02 5.66e-03 1.86e-03 o 1.22e-02 4.00e-03 o ~ --------------------------------------------------------------------------------------------- Writing optimization data to binary file. Structure for next step: Cartesian Geometry (in Angstrom) C -1.2185941998 -0.6915679627 0.0000192527 C -1.2082132797 0.7095726529 -0.0000253030 C -0.0103938505 -1.4011794751 0.0000021355 C 0.0104106383 1.4011814563 0.0000764159 C 1.2082187896 -0.7095733262 -0.0000066994 C 1.2186015890 0.6915636589 -0.0000010265 H -2.1629702504 -1.2275004619 0.0000307616 H -2.1445386821 1.2594420319 -0.0000267634 H -0.0184723950 -2.4869966897 -0.0000037092 H 0.0184397786 2.4870043719 0.0000709773 H 2.1445404216 -1.2594544903 -0.0000210213 H 2.1629714404 1.2275082339 -0.0000305157 -------------------------- OPTKING Finished Execution -------------------------- Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -1.218598385738 -0.691567543514 0.000009038512 C -1.208217465533 0.709573077574 -0.000035517184 C -0.010398031683 -1.401179058632 -0.000008078674 C 0.010406457234 1.401181883786 0.000066201712 C 1.208214613256 -0.709572907026 -0.000016913614 C 1.218597412658 0.691564083590 -0.000011240670 H -2.162974440049 -1.227500044775 0.000020547437 H -2.144542871687 1.259442458769 -0.000036977578 H -0.018476576239 -2.486996277543 -0.000013923356 H 0.018435597589 2.487004803641 0.000060763110 H 2.144536248883 -1.259454073334 -0.000031235513 H 2.162967267782 1.227508660648 -0.000040729908 Scratch directory: C:\Users\7G5348~1\AppData\Local\Temp/ gradient() will perform analytic gradient computation. *** tstart() called on Logray *** at Fri Mar 11 14:16:34 2022 => Loading Basis Set <= Name: 6-31G Role: ORBITAL Keyword: BASIS atoms 1-6 entry C line 87 file C:\Users\7G5348848\Anaconda3\envs\psi4-conda\lib\share\psi4\basis\6-31g.gbs atoms 7-12 entry H line 26 file C:\Users\7G5348848\Anaconda3\envs\psi4-conda\lib\share\psi4\basis\6-31g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 1626 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.218598385738 -0.691567543514 0.000009038512 12.000000000000 C -1.208217465533 0.709573077574 -0.000035517184 12.000000000000 C -0.010398031683 -1.401179058632 -0.000008078674 12.000000000000 C 0.010406457234 1.401181883786 0.000066201712 12.000000000000 C 1.208214613256 -0.709572907026 -0.000016913614 12.000000000000 C 1.218597412658 0.691564083590 -0.000011240670 12.000000000000 H -2.162974440049 -1.227500044775 0.000020547437 1.007825032230 H -2.144542871687 1.259442458769 -0.000036977578 1.007825032230 H -0.018476576239 -2.486996277543 -0.000013923356 1.007825032230 H 0.018435597589 2.487004803641 0.000060763110 1.007825032230 H 2.144536248883 -1.259454073334 -0.000031235513 1.007825032230 H 2.162967267782 1.227508660648 -0.000040729908 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.18861 B = 0.18860 C = 0.09430 [cm^-1] Rotational constants: A = 5654.40894 B = 5654.08215 C = 2827.12277 [MHz] Nuclear repulsion = 202.656990496163615 Charge = 0 Multiplicity = 1 Electrons = 42 Nalpha = 21 Nbeta = 21 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-31G Blend: 6-31G Number of shells: 42 Number of basis functions: 66 Number of Cartesian functions: 66 Spherical Harmonics?: false Max angular momentum: 1 ==> DFT Potential <== => LibXC <= Version 5.2.2 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 252897 Total Blocks = 1958 Max Points = 256 Max Functions = 66 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-31G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-6 entry C line 121 file C:\Users\7G5348848\Anaconda3\envs\psi4-conda\lib\share\psi4\basis\cc-pvdz-jkfit.gbs atoms 7-12 entry H line 51 file C:\Users\7G5348848\Anaconda3\envs\psi4-conda\lib\share\psi4\basis\cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: 6-31G Role: ORBITAL Keyword: BASIS atoms 1-6 entry C line 87 file C:\Users\7G5348848\Anaconda3\envs\psi4-conda\lib\share\psi4\basis\6-31g.gbs atoms 7-12 entry H line 26 file C:\Users\7G5348848\Anaconda3\envs\psi4-conda\lib\share\psi4\basis\6-31g.gbs Reading orbitals from file C:\Users\7G5348~1\AppData\Local\Temp/working.default.21244.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 0.025 GiB; user supplied 3.767 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 3857 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.8264 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31G AUX) Blend: CC-PVDZ-JKFIT Number of shells: 198 Number of basis functions: 636 Number of Cartesian functions: 636 Spherical Harmonics?: false Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 0.424 [GiB]. Minimum eigenvalue in the overlap matrix is 7.2424461427E-04. Reciprocal condition number of the overlap matrix is 1.3004352927E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 66 66 21 21 21 0 ------------------------------------------------------- Total 66 66 21 21 21 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -232.17688950650671 -2.32177e+02 4.40609e-04 @DF-RKS iter 1: -232.19860909490848 -2.17196e-02 1.28010e-04 DIIS @DF-RKS iter 2: -232.19861395514050 -4.86023e-06 1.28447e-04 DIIS @DF-RKS iter 3: -232.19865723524077 -4.32801e-05 2.94984e-06 DIIS @DF-RKS iter 4: -232.19865725339460 -1.81538e-08 1.73173e-06 DIIS @DF-RKS iter 5: -232.19865726029889 -6.90429e-09 6.56516e-07 DIIS @DF-RKS iter 6: -232.19865726145417 -1.15529e-09 3.43709e-08 DIIS @DF-RKS iter 7: -232.19865726145545 -1.27898e-12 2.55988e-08 DIIS @DF-RKS iter 8: -232.19865726145702 -1.56319e-12 2.29926e-10 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 42.0000293234 ; deviation = 2.932e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -10.185874 2A -10.185676 3A -10.185675 4A -10.185228 5A -10.185227 6A -10.185038 7A -0.850814 8A -0.743712 9A -0.743706 10A -0.601026 11A -0.601019 12A -0.522465 13A -0.460746 14A -0.443478 15A -0.421554 16A -0.421542 17A -0.361211 18A -0.342363 19A -0.342344 20A -0.248106 21A -0.248102 Virtual: 22A 0.003590 23A 0.003597 24A 0.092706 25A 0.143875 26A 0.143878 27A 0.160075 28A 0.180866 29A 0.180868 30A 0.189935 31A 0.302764 32A 0.302770 33A 0.320439 34A 0.320450 35A 0.497486 36A 0.526269 37A 0.540633 38A 0.557107 39A 0.591288 40A 0.610908 41A 0.610911 42A 0.621555 43A 0.621564 44A 0.634067 45A 0.666785 46A 0.666794 47A 0.667419 48A 0.667421 49A 0.742013 50A 0.845139 51A 0.859995 52A 0.860000 53A 0.903191 54A 0.903196 55A 0.970285 56A 0.972202 57A 1.005193 58A 1.005212 59A 1.126751 60A 1.126760 61A 1.190556 62A 1.190570 63A 1.220850 64A 1.462312 65A 1.462329 66A 1.906144 Final Occupation by Irrep: A DOCC [ 21 ] @DF-RKS Final Energy: -232.19865726145702 => Energetics <= Nuclear Repulsion Energy = 202.6569904961636155 One-Electron Energy = -712.5395189459786707 Two-Electron Energy = 305.8292455874671987 DFT Exchange-Correlation Energy = -28.1453743991092189 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -232.1986572614570434 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: -0.0001 Y: 0.0000 Z: -0.0000 Electronic Dipole Moment: [e a0] X: 0.0000 Y: -0.0000 Z: 0.0000 Dipole Moment: [e a0] X: -0.0000 Y: -0.0000 Z: -0.0000 Total: 0.0000 Dipole Moment: [D] X: -0.0000 Y: -0.0000 Z: -0.0000 Total: 0.0000 *** tstop() called on Logray at Fri Mar 11 14:16:44 2022 Module time: user time = nan seconds = nan minutes system time = nan seconds = nan minutes total time = 10 seconds = 0.17 minutes Total time: user time = nan seconds = nan minutes system time = nan seconds = nan minutes total time = 36 seconds = 0.60 minutes *** tstart() called on Logray *** at Fri Mar 11 14:16:44 2022 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.218598385738 -0.691567543514 0.000009038512 12.000000000000 C -1.208217465533 0.709573077574 -0.000035517184 12.000000000000 C -0.010398031683 -1.401179058632 -0.000008078674 12.000000000000 C 0.010406457234 1.401181883786 0.000066201712 12.000000000000 C 1.208214613256 -0.709572907026 -0.000016913614 12.000000000000 C 1.218597412658 0.691564083590 -0.000011240670 12.000000000000 H -2.162974440049 -1.227500044775 0.000020547437 1.007825032230 H -2.144542871687 1.259442458769 -0.000036977578 1.007825032230 H -0.018476576239 -2.486996277543 -0.000013923356 1.007825032230 H 0.018435597589 2.487004803641 0.000060763110 1.007825032230 H 2.144536248883 -1.259454073334 -0.000031235513 1.007825032230 H 2.162967267782 1.227508660648 -0.000040729908 1.007825032230 Nuclear repulsion = 202.656990496163672 ==> Basis Set <== Basis Set: 6-31G Blend: 6-31G Number of shells: 42 Number of basis functions: 66 Number of Cartesian functions: 66 Spherical Harmonics?: false Max angular momentum: 1 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 1219 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31G AUX) Blend: CC-PVDZ-JKFIT Number of shells: 198 Number of basis functions: 636 Number of Cartesian functions: 636 Spherical Harmonics?: false Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.2 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 252897 Total Blocks = 1958 Max Points = 256 Max Functions = 66 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000538961983 -0.000314625608 0.000007688397 2 -0.000557433488 0.000317207747 -0.000016746835 3 -0.000013773070 -0.000627026374 -0.000003302281 4 0.000031318412 0.000627368679 0.000018759647 5 0.000549490832 -0.000312510857 0.000002920727 6 0.000535757436 0.000306069156 -0.000007818010 7 -0.000064984256 -0.000041544906 0.000001289908 8 -0.000063732469 0.000040308053 0.000000378365 9 -0.000003050640 -0.000079061201 -0.000000961097 10 -0.000002983091 0.000082909704 -0.000001525912 11 0.000064317358 -0.000042749629 0.000001144054 12 0.000064035076 0.000043656865 -0.000001821055 *** tstop() called on Logray at Fri Mar 11 14:16:49 2022 Module time: user time = nan seconds = nan minutes system time = nan seconds = nan minutes total time = 5 seconds = 0.08 minutes Total time: user time = nan seconds = nan minutes system time = nan seconds = nan minutes total time = 41 seconds = 0.68 minutes ----------------------------------------- OPTKING 2.0: for geometry optimizations - R.A. King, Bethel University ----------------------------------------- Previous internal coordinate definitions found. ---Fragment 1 Geometry and Gradient--- C -2.3028172060 -1.3068732545 0.0000170803 C -2.2832001099 1.3408987826 -0.0000671178 C -0.0196494321 -2.6478446735 -0.0000152665 C 0.0196653541 2.6478500123 0.0001251031 C 2.2831947198 -1.3408984603 -0.0000319621 C 2.3028153671 1.3068667162 -0.0000212418 H -4.0874293081 -2.3196389036 0.0000388290 H -4.0525986918 2.3800013178 -0.0000698775 H -0.0349156688 -4.6997418396 -0.0000263113 H 0.0348382304 4.6997579516 0.0001148256 H 4.0525861765 -2.3800232662 -0.0000590266 H 4.0874157544 2.3196551853 -0.0000769684 -0.0005389620 -0.0003146256 0.0000076884 -0.0005574335 0.0003172077 -0.0000167468 -0.0000137731 -0.0006270264 -0.0000033023 0.0000313184 0.0006273687 0.0000187596 0.0005494908 -0.0003125109 0.0000029207 0.0005357574 0.0003060692 -0.0000078180 -0.0000649843 -0.0000415449 0.0000012899 -0.0000637325 0.0000403081 0.0000003784 -0.0000030506 -0.0000790612 -0.0000009611 -0.0000029831 0.0000829097 -0.0000015259 0.0000643174 -0.0000427496 0.0000011441 0.0000640351 0.0000436569 -0.0000018211 ---Fragment 1 Intrafragment Coordinates--- - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,2) = 2.647845 1.401179 R(1,3) = 2.647841 1.401177 R(1,7) = 2.051959 1.085850 R(2,4) = 2.647888 1.401202 R(2,8) = 2.051952 1.085846 R(3,5) = 2.647867 1.401191 R(3,9) = 2.051954 1.085847 R(4,6) = 2.647831 1.401172 R(4,10) = 2.051964 1.085853 R(5,6) = 2.647838 1.401175 R(5,11) = 2.051957 1.085849 R(6,12) = 2.051960 1.085850 B(1,2,4) = 2.094409 120.000814 B(1,2,8) = 2.094389 119.999654 B(1,3,5) = 2.094335 119.996577 B(1,3,9) = 2.094407 120.000690 B(2,1,3) = 2.094438 120.002475 B(2,1,7) = 2.094384 119.999360 B(2,4,6) = 2.094330 119.996294 B(2,4,10) = 2.094395 119.999990 B(3,1,7) = 2.094363 119.998165 B(3,5,6) = 2.094413 120.001026 B(3,5,11) = 2.094373 119.998761 B(4,2,8) = 2.094387 119.999531 B(4,6,5) = 2.094444 120.002813 B(4,6,12) = 2.094343 119.997033 B(5,3,9) = 2.094443 120.002733 B(5,6,12) = 2.094398 120.000154 B(6,4,10) = 2.094460 120.003715 B(6,5,11) = 2.094399 120.000213 D(1,2,4,6) = 0.000184 0.010563 D(1,2,4,10) = -3.141562 -179.998227 D(1,3,5,6) = -0.000000 -0.000000 D(1,3,5,11) = 3.141593 180.000000 D(2,1,3,5) = 0.000044 0.002495 D(2,1,3,9) = -3.141550 -179.997540 D(2,4,6,5) = -0.000143 -0.008191 D(2,4,6,12) = 3.141477 179.993401 D(3,1,2,4) = -0.000135 -0.007715 D(3,1,2,8) = 3.141577 179.999103 D(3,5,6,4) = 0.000052 0.002972 D(3,5,6,12) = -3.141569 -179.998620 D(4,2,1,7) = 3.141497 179.994496 D(4,6,5,11) = -3.141544 -179.997216 D(5,3,1,7) = 3.141593 180.000000 D(5,6,4,10) = 3.141593 180.000000 D(6,4,2,8) = -3.141527 -179.996255 D(6,5,3,9) = 3.141593 180.000000 D(7,1,2,8) = 0.000023 0.001314 D(7,1,3,9) = 0.000000 0.000000 D(8,2,4,10) = -0.000088 -0.005045 D(9,3,5,11) = 0.000000 0.000000 D(10,4,6,12) = 0.000038 0.002191 D(11,5,6,12) = 0.000021 0.001192 Current energy : -232.1986572615 Energy change for the previous step: Projected : -0.0004014525 Actual : -0.0001810254 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 0.00337 Projected energy change by RFO approximation: -0.0000057839 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(1,2) = 1.401179 -0.005852 -0.000716 1.400464 2 R(1,3) = 1.401177 -0.005743 -0.000702 1.400475 3 R(1,7) = 1.085850 -0.000635 -0.000103 1.085747 4 R(2,4) = 1.401202 -0.005910 -0.000723 1.400479 5 R(2,8) = 1.085846 -0.000621 -0.000101 1.085746 6 R(3,5) = 1.401191 -0.005855 -0.000715 1.400475 7 R(3,9) = 1.085847 -0.000652 -0.000106 1.085742 8 R(4,6) = 1.401172 -0.005728 -0.000700 1.400472 9 R(4,10) = 1.085853 -0.000683 -0.000111 1.085742 10 R(5,6) = 1.401175 -0.005827 -0.000712 1.400464 11 R(5,11) = 1.085849 -0.000635 -0.000103 1.085746 12 R(6,12) = 1.085850 -0.000636 -0.000103 1.085747 13 B(1,2,4) = 120.000814 0.000000 0.000558 120.001373 14 B(1,2,8) = 119.999654 -0.000000 -0.001080 119.998574 15 B(1,3,5) = 119.996577 -0.000000 -0.000081 119.996496 16 B(1,3,9) = 120.000690 0.000000 0.000838 120.001527 17 B(2,1,3) = 120.002475 -0.000000 -0.000406 120.002069 18 B(2,1,7) = 119.999360 -0.000000 -0.001127 119.998233 19 B(2,4,6) = 119.996294 0.000000 0.000180 119.996474 20 B(2,4,10) = 119.999990 0.000000 0.001096 120.001086 21 B(3,1,7) = 119.998165 0.000000 0.001532 119.999697 22 B(3,5,6) = 120.001026 0.000000 0.000433 120.001459 23 B(3,5,11) = 119.998761 0.000000 0.001176 119.999937 24 B(4,2,8) = 119.999531 0.000000 0.000522 120.000053 25 B(4,6,5) = 120.002813 -0.000000 -0.000684 120.002129 26 B(4,6,12) = 119.997033 0.000001 0.002427 119.999460 27 B(5,3,9) = 120.002733 -0.000000 -0.000757 120.001976 28 B(5,6,12) = 120.000154 -0.000000 -0.001742 119.998411 29 B(6,4,10) = 120.003715 -0.000000 -0.001276 120.002440 30 B(6,5,11) = 120.000213 -0.000000 -0.001609 119.998604 31 D(1,2,4,6) = 0.010563 -0.000000 -0.015181 -0.004619 32 D(1,2,4,10) = -179.998227 -0.000000 -0.003029 -180.001257 33 D(1,3,5,6) = 0.000000 0.000000 0.000000 0.000000 34 D(1,3,5,11) = 180.000000 0.000000 0.000000 180.000000 35 D(2,1,3,5) = 0.002495 -0.000000 -0.003676 -0.001181 36 D(2,1,3,9) = -179.997540 -0.000000 -0.003792 -180.001332 37 D(2,4,6,5) = -0.008191 0.000000 0.011785 0.003594 38 D(2,4,6,12) = 179.993401 0.000000 0.009007 180.002408 39 D(3,1,2,4) = -0.007715 0.000000 0.011128 0.003413 40 D(3,1,2,8) = 179.999103 0.000000 0.000897 180.000000 41 D(3,5,6,4) = 0.002972 -0.000000 -0.004334 -0.001362 42 D(3,5,6,12) = -179.998620 -0.000000 -0.001380 -180.000000 43 D(4,2,1,7) = 179.994496 0.000000 0.007646 180.002142 44 D(4,6,5,11) = -179.997216 -0.000000 -0.004083 -180.001299 45 D(5,3,1,7) = 180.000000 -0.000000 0.000000 180.000000 46 D(5,6,4,10) = 180.000000 -0.000000 0.000000 180.000000 47 D(6,4,2,8) = -179.996255 -0.000000 -0.005495 -180.001750 48 D(6,5,3,9) = 180.000000 0.000000 0.000000 180.000000 49 D(7,1,2,8) = 0.001314 -0.000000 -0.001314 0.000000 50 D(7,1,3,9) = 0.000000 -0.000000 0.000000 0.000000 51 D(8,2,4,10) = -0.005045 0.000000 0.006657 0.001612 52 D(9,3,5,11) = 0.000000 0.000000 0.000000 0.000000 53 D(10,4,6,12) = 0.002191 -0.000000 -0.003146 -0.000954 54 D(11,5,6,12) = 0.001192 -0.000000 -0.001192 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 --------------------------------------------------------------------------------------------- 2 -232.19865726 -1.81e-04 7.17e-04 2.37e-04 o 1.37e-03 4.58e-04 o ~ --------------------------------------------------------------------------------------------- Writing optimization data to binary file. Structure for next step: Cartesian Geometry (in Angstrom) C -1.2179869809 -0.6912143628 -0.0000096997 C -1.2076043986 0.7092107048 0.0000270555 C -0.0103905893 -1.4004677314 -0.0000170201 C 0.0103875601 1.4004685334 -0.0000157468 C 1.2075973668 -0.7092104458 -0.0000125896 C 1.2179805380 0.6912148012 0.0000024654 H -2.1622868799 -1.2270728921 -0.0000116636 H -2.1438507512 1.2590161832 0.0000416565 H -0.0184501910 -2.4861795571 -0.0000236614 H 0.0184314642 2.4861808276 -0.0000078761 H 2.1438434792 -1.2590169809 -0.0000197822 H 2.1622792091 1.2270759831 0.0000087962 -------------------------- OPTKING Finished Execution -------------------------- Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -1.217984013346 -0.691214642118 -0.000005611727 C -1.207601431044 0.709210431080 0.000031143476 C -0.010387617005 -1.400468013458 -0.000012932150 C 0.010390532453 1.400468262321 -0.000011658893 C 1.207600343882 -0.709210725100 -0.000008501630 C 1.217983515043 0.691214527328 0.000006553356 H -2.162283916146 -1.227073173472 -0.000007575716 H -2.143847787334 1.259015911597 0.000045744377 H -0.018447218809 -2.486179843393 -0.000019573434 H 0.018434436607 2.486180560817 -0.000003788206 H 2.143846459898 -1.259017262434 -0.000015694238 H 2.162282189901 1.227075711345 0.000012884169 Scratch directory: C:\Users\7G5348~1\AppData\Local\Temp/ gradient() will perform analytic gradient computation. *** tstart() called on Logray *** at Fri Mar 11 14:16:50 2022 => Loading Basis Set <= Name: 6-31G Role: ORBITAL Keyword: BASIS atoms 1-6 entry C line 87 file C:\Users\7G5348848\Anaconda3\envs\psi4-conda\lib\share\psi4\basis\6-31g.gbs atoms 7-12 entry H line 26 file C:\Users\7G5348848\Anaconda3\envs\psi4-conda\lib\share\psi4\basis\6-31g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 4 Threads, 1626 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.217984013346 -0.691214642118 -0.000005611727 12.000000000000 C -1.207601431044 0.709210431080 0.000031143476 12.000000000000 C -0.010387617005 -1.400468013458 -0.000012932150 12.000000000000 C 0.010390532453 1.400468262321 -0.000011658893 12.000000000000 C 1.207600343882 -0.709210725100 -0.000008501630 12.000000000000 C 1.217983515043 0.691214527328 0.000006553356 12.000000000000 H -2.162283916146 -1.227073173472 -0.000007575716 1.007825032230 H -2.143847787334 1.259015911597 0.000045744377 1.007825032230 H -0.018447218809 -2.486179843393 -0.000019573434 1.007825032230 H 0.018434436607 2.486180560817 -0.000003788206 1.007825032230 H 2.143846459898 -1.259017262434 -0.000015694238 1.007825032230 H 2.162282189901 1.227075711345 0.000012884169 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.18879 B = 0.18878 C = 0.09439 [cm^-1] Rotational constants: A = 5659.70116 B = 5659.42796 C = 2829.78228 [MHz] Nuclear repulsion = 202.747315164650587 Charge = 0 Multiplicity = 1 Electrons = 42 Nalpha = 21 Nbeta = 21 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-31G Blend: 6-31G Number of shells: 42 Number of basis functions: 66 Number of Cartesian functions: 66 Spherical Harmonics?: false Max angular momentum: 1 ==> DFT Potential <== => LibXC <= Version 5.2.2 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 252900 Total Blocks = 1967 Max Points = 255 Max Functions = 66 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-31G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-6 entry C line 121 file C:\Users\7G5348848\Anaconda3\envs\psi4-conda\lib\share\psi4\basis\cc-pvdz-jkfit.gbs atoms 7-12 entry H line 51 file C:\Users\7G5348848\Anaconda3\envs\psi4-conda\lib\share\psi4\basis\cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: 6-31G Role: ORBITAL Keyword: BASIS atoms 1-6 entry C line 87 file C:\Users\7G5348848\Anaconda3\envs\psi4-conda\lib\share\psi4\basis\6-31g.gbs atoms 7-12 entry H line 26 file C:\Users\7G5348848\Anaconda3\envs\psi4-conda\lib\share\psi4\basis\6-31g.gbs Reading orbitals from file C:\Users\7G5348~1\AppData\Local\Temp/working.default.21244.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 0.025 GiB; user supplied 3.767 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Memory [MiB]: 3857 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.8264 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31G AUX) Blend: CC-PVDZ-JKFIT Number of shells: 198 Number of basis functions: 636 Number of Cartesian functions: 636 Spherical Harmonics?: false Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 0.424 [GiB]. Minimum eigenvalue in the overlap matrix is 7.2058025813E-04. Reciprocal condition number of the overlap matrix is 1.2929649274E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 66 66 21 21 21 0 ------------------------------------------------------- Total 66 66 21 21 21 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -232.20129197850088 -2.32201e+02 4.75561e-05 @DF-RKS iter 1: -232.19865440342556 2.63758e-03 1.39147e-05 DIIS @DF-RKS iter 2: -232.19865445946101 -5.60354e-08 1.40496e-05 DIIS @DF-RKS iter 3: -232.19865497699811 -5.17537e-07 3.20034e-07 DIIS @DF-RKS iter 4: -232.19865497720818 -2.10065e-10 1.90151e-07 DIIS @DF-RKS iter 5: -232.19865497729108 -8.29061e-11 7.11613e-08 DIIS @DF-RKS iter 6: -232.19865497730461 -1.35287e-11 8.33923e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 42.0000170131 ; deviation = 1.701e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -10.185688 2A -10.185488 3A -10.185486 4A -10.185038 5A -10.185036 6A -10.184846 7A -0.851176 8A -0.743888 9A -0.743885 10A -0.601106 11A -0.601097 12A -0.522647 13A -0.460602 14A -0.443674 15A -0.421615 16A -0.421603 17A -0.361443 18A -0.342335 19A -0.342321 20A -0.248198 21A -0.248197 Virtual: 22A 0.003748 23A 0.003754 24A 0.092696 25A 0.143894 26A 0.143896 27A 0.160438 28A 0.181032 29A 0.181036 30A 0.190117 31A 0.303053 32A 0.303061 33A 0.320841 34A 0.320853 35A 0.497218 36A 0.526216 37A 0.541436 38A 0.557781 39A 0.591400 40A 0.610866 41A 0.610874 42A 0.621943 43A 0.621950 44A 0.634148 45A 0.666970 46A 0.666973 47A 0.667500 48A 0.667501 49A 0.742141 50A 0.845531 51A 0.860022 52A 0.860026 53A 0.903189 54A 0.903199 55A 0.970338 56A 0.972847 57A 1.005443 58A 1.005468 59A 1.127035 60A 1.127042 61A 1.190892 62A 1.190928 63A 1.221361 64A 1.462691 65A 1.462708 66A 1.906902 Final Occupation by Irrep: A DOCC [ 21 ] @DF-RKS Final Energy: -232.19865497730461 => Energetics <= Nuclear Repulsion Energy = 202.7473151646505869 One-Electron Energy = -712.7177898129395999 Two-Electron Energy = 305.9193076315722806 DFT Exchange-Correlation Energy = -28.1474879605878456 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -232.1986549773046136 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: 0.0000 Y: -0.0000 Z: -0.0000 Dipole Moment: [e a0] X: -0.0000 Y: 0.0000 Z: 0.0000 Total: 0.0000 Dipole Moment: [D] X: -0.0000 Y: 0.0000 Z: 0.0000 Total: 0.0000 *** tstop() called on Logray at Fri Mar 11 14:17:00 2022 Module time: user time = nan seconds = nan minutes system time = nan seconds = nan minutes total time = 10 seconds = 0.17 minutes Total time: user time = nan seconds = nan minutes system time = nan seconds = nan minutes total time = 52 seconds = 0.87 minutes *** tstart() called on Logray *** at Fri Mar 11 14:17:00 2022 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.217984013346 -0.691214642118 -0.000005611727 12.000000000000 C -1.207601431044 0.709210431080 0.000031143476 12.000000000000 C -0.010387617005 -1.400468013458 -0.000012932150 12.000000000000 C 0.010390532453 1.400468262321 -0.000011658893 12.000000000000 C 1.207600343882 -0.709210725100 -0.000008501630 12.000000000000 C 1.217983515043 0.691214527328 0.000006553356 12.000000000000 H -2.162283916146 -1.227073173472 -0.000007575716 1.007825032230 H -2.143847787334 1.259015911597 0.000045744377 1.007825032230 H -0.018447218809 -2.486179843393 -0.000019573434 1.007825032230 H 0.018434436607 2.486180560817 -0.000003788206 1.007825032230 H 2.143846459898 -1.259017262434 -0.000015694238 1.007825032230 H 2.162282189901 1.227075711345 0.000012884169 1.007825032230 Nuclear repulsion = 202.747315164650587 ==> Basis Set <== Basis Set: 6-31G Blend: 6-31G Number of shells: 42 Number of basis functions: 66 Number of Cartesian functions: 66 Spherical Harmonics?: false Max angular momentum: 1 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 1219 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31G AUX) Blend: CC-PVDZ-JKFIT Number of shells: 198 Number of basis functions: 636 Number of Cartesian functions: 636 Spherical Harmonics?: false Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.2 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 252900 Total Blocks = 1967 Max Points = 255 Max Functions = 66 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000012907547 0.000010136370 -0.000003865111 2 -0.000014957502 0.000008210765 0.000007126577 3 0.000025970917 -0.000020537434 0.000001278181 4 -0.000020120498 0.000020773069 -0.000007630299 5 0.000012513573 -0.000007721887 -0.000001409924 6 0.000011511906 -0.000011341892 0.000004066697 7 0.000001464409 0.000000521013 -0.000000381033 8 0.000003302327 -0.000002367766 -0.000000032366 9 -0.000000170703 0.000003575912 0.000000607508 10 -0.000001667777 -0.000003318311 0.000000302058 11 -0.000003308670 0.000002006861 -0.000000541958 12 -0.000001630934 0.000000063049 0.000000477560 *** tstop() called on Logray at Fri Mar 11 14:17:06 2022 Module time: user time = nan seconds = nan minutes system time = nan seconds = nan minutes total time = 6 seconds = 0.10 minutes Total time: user time = nan seconds = nan minutes system time = nan seconds = nan minutes total time = 58 seconds = 0.97 minutes ----------------------------------------- OPTKING 2.0: for geometry optimizations - R.A. King, Bethel University ----------------------------------------- Previous internal coordinate definitions found. ---Fragment 1 Geometry and Gradient--- C -2.3016562104 -1.3062063675 -0.0000106046 C -2.2820359734 1.3402134801 0.0000588526 C -0.0196297512 -2.6465009929 -0.0000244382 C 0.0196352606 2.6465014632 -0.0000220321 C 2.2820339189 -1.3402140357 -0.0000160658 C 2.3016552688 1.3062061506 0.0000123840 H -4.0861244070 -2.3188322338 -0.0000143160 H -4.0512851727 2.3791952605 0.0000864443 H -0.0348601913 -4.6981990026 -0.0000369884 H 0.0348360365 4.6982003584 -0.0000071587 H 4.0512826642 -2.3791978132 -0.0000296578 H 4.0861211449 2.3188370296 0.0000243476 -0.0000129075 0.0000101364 -0.0000038651 -0.0000149575 0.0000082108 0.0000071266 0.0000259709 -0.0000205374 0.0000012782 -0.0000201205 0.0000207731 -0.0000076303 0.0000125136 -0.0000077219 -0.0000014099 0.0000115119 -0.0000113419 0.0000040667 0.0000014644 0.0000005210 -0.0000003810 0.0000033023 -0.0000023678 -0.0000000324 -0.0000001707 0.0000035759 0.0000006075 -0.0000016678 -0.0000033183 0.0000003021 -0.0000033087 0.0000020069 -0.0000005420 -0.0000016309 0.0000000630 0.0000004776 ---Fragment 1 Intrafragment Coordinates--- - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,2) = 2.646493 1.400464 R(1,3) = 2.646514 1.400475 R(1,7) = 2.051765 1.085747 R(2,4) = 2.646522 1.400479 R(2,8) = 2.051762 1.085746 R(3,5) = 2.646515 1.400475 R(3,9) = 2.051755 1.085742 R(4,6) = 2.646508 1.400472 R(4,10) = 2.051755 1.085742 R(5,6) = 2.646493 1.400464 R(5,11) = 2.051762 1.085746 R(6,12) = 2.051765 1.085747 B(1,2,4) = 2.094419 120.001373 B(1,2,8) = 2.094370 119.998574 B(1,3,5) = 2.094334 119.996496 B(1,3,9) = 2.094422 120.001527 B(2,1,3) = 2.094431 120.002069 B(2,1,7) = 2.094364 119.998233 B(2,4,6) = 2.094334 119.996474 B(2,4,10) = 2.094414 120.001086 B(3,1,7) = 2.094390 119.999697 B(3,5,6) = 2.094421 120.001459 B(3,5,11) = 2.094394 119.999937 B(4,2,8) = 2.094396 120.000053 B(4,6,5) = 2.094432 120.002129 B(4,6,12) = 2.094386 119.999460 B(5,3,9) = 2.094430 120.001976 B(5,6,12) = 2.094367 119.998411 B(6,4,10) = 2.094438 120.002440 B(6,5,11) = 2.094371 119.998604 D(1,2,4,6) = -0.000081 -0.004619 D(1,2,4,10) = 3.141571 179.998743 D(1,3,5,6) = 0.000000 0.000000 D(1,3,5,11) = 3.141593 180.000000 D(2,1,3,5) = -0.000021 -0.001181 D(2,1,3,9) = 3.141569 179.998668 D(2,4,6,5) = 0.000063 0.003594 D(2,4,6,12) = -3.141551 -179.997592 D(3,1,2,4) = 0.000060 0.003413 D(3,1,2,8) = 3.141593 180.000000 D(3,5,6,4) = -0.000024 -0.001362 D(3,5,6,12) = 3.141593 180.000000 D(4,2,1,7) = -3.141555 -179.997858 D(4,6,5,11) = 3.141570 179.998701 D(5,3,1,7) = 3.141593 180.000000 D(5,6,4,10) = 3.141593 180.000000 D(6,4,2,8) = 3.141562 179.998250 D(6,5,3,9) = 3.141593 180.000000 D(7,1,2,8) = -0.000000 -0.000000 D(7,1,3,9) = -0.000000 -0.000000 D(8,2,4,10) = 0.000028 0.001612 D(9,3,5,11) = 0.000000 0.000000 D(10,4,6,12) = -0.000017 -0.000954 D(11,5,6,12) = -0.000000 -0.000000 Current energy : -232.1986549773 Energy change for the previous step: Projected : -0.0000057839 Actual : 0.0000022842 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 0.00027 Projected energy change by RFO approximation: -0.0000000035 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(1,2) = 1.400464 -0.000050 -0.000006 1.400458 2 R(1,3) = 1.400475 -0.000236 -0.000031 1.400444 3 R(1,7) = 1.085747 0.000013 0.000002 1.085749 4 R(2,4) = 1.400479 0.000000 0.000001 1.400481 5 R(2,8) = 1.085746 0.000033 0.000006 1.085752 6 R(3,5) = 1.400475 0.000017 0.000004 1.400479 7 R(3,9) = 1.085742 0.000029 0.000005 1.085747 8 R(4,6) = 1.400472 -0.000225 -0.000030 1.400442 9 R(4,10) = 1.085742 0.000027 0.000005 1.085747 10 R(5,6) = 1.400464 -0.000048 -0.000005 1.400459 11 R(5,11) = 1.085746 0.000032 0.000006 1.085752 12 R(6,12) = 1.085747 0.000011 0.000002 1.085749 13 B(1,2,4) = 120.001373 0.000001 0.001697 120.003070 14 B(1,2,8) = 119.998574 -0.000000 -0.001265 119.997309 15 B(1,3,5) = 119.996496 0.000000 0.000601 119.997097 16 B(1,3,9) = 120.001527 0.000000 0.000324 120.001851 17 B(2,1,3) = 120.002069 -0.000001 -0.002251 119.999818 18 B(2,1,7) = 119.998233 0.000000 0.001581 119.999815 19 B(2,4,6) = 119.996474 0.000000 0.000621 119.997095 20 B(2,4,10) = 120.001086 -0.000000 -0.000262 120.000824 21 B(3,1,7) = 119.999697 0.000000 0.000670 120.000368 22 B(3,5,6) = 120.001459 0.000000 0.001630 120.003089 23 B(3,5,11) = 119.999937 -0.000000 -0.000284 119.999653 24 B(4,2,8) = 120.000053 -0.000000 -0.000432 119.999621 25 B(4,6,5) = 120.002129 -0.000001 -0.002298 119.999831 26 B(4,6,12) = 119.999460 0.000000 0.000910 120.000370 27 B(5,3,9) = 120.001976 -0.000000 -0.000925 120.001052 28 B(5,6,12) = 119.998411 0.000000 0.001388 119.999800 29 B(6,4,10) = 120.002440 -0.000000 -0.000359 120.002080 30 B(6,5,11) = 119.998604 -0.000000 -0.001346 119.997258 31 D(1,2,4,6) = -0.004619 0.000000 0.007509 0.002891 32 D(1,2,4,10) = 179.998743 0.000000 0.002096 180.000839 33 D(1,3,5,6) = 0.000000 -0.000000 0.000000 0.000000 34 D(1,3,5,11) = 180.000000 -0.000000 0.000000 180.000000 35 D(2,1,3,5) = -0.001181 0.000000 0.001181 0.000000 36 D(2,1,3,9) = 179.998668 0.000000 0.002205 180.000874 37 D(2,4,6,5) = 0.003594 -0.000000 -0.005865 -0.002272 38 D(2,4,6,12) = -179.997592 -0.000000 -0.003820 -180.001412 39 D(3,1,2,4) = 0.003413 -0.000000 -0.005566 -0.002153 40 D(3,1,2,8) = 180.000000 -0.000000 0.000000 180.000000 41 D(3,5,6,4) = -0.001362 0.000000 0.002278 0.000915 42 D(3,5,6,12) = 180.000000 0.000000 0.000000 180.000000 43 D(4,2,1,7) = -179.997858 -0.000000 -0.003422 -180.001280 44 D(4,6,5,11) = 179.998701 0.000000 0.002158 180.000859 45 D(5,3,1,7) = 180.000000 -0.000000 0.000000 180.000000 46 D(5,6,4,10) = 180.000000 -0.000000 0.000000 180.000000 47 D(6,4,2,8) = 179.998250 0.000000 0.002819 180.001069 48 D(6,5,3,9) = 180.000000 -0.000000 0.000000 180.000000 49 D(7,1,2,8) = 0.000000 0.000000 0.000000 0.000000 50 D(7,1,3,9) = 0.000000 0.000000 0.000000 0.000000 51 D(8,2,4,10) = 0.001612 -0.000000 -0.002594 -0.000982 52 D(9,3,5,11) = 0.000000 -0.000000 0.000000 0.000000 53 D(10,4,6,12) = -0.000954 0.000000 0.000954 0.000000 54 D(11,5,6,12) = 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 --------------------------------------------------------------------------------------------- 3 -232.19865498 2.28e-06 2.86e-05 * 6.24e-06 o 1.31e-04 * 3.64e-05 o ~ --------------------------------------------------------------------------------------------- **** Optimization is complete! (in 3 steps) **** ==> Optimization Summary <== Measures of convergence in internal coordinates in au. --------------------------------------------------------------------------------------------------------------- ~ Step Total Energy Delta E MAX Force RMS Force MAX Disp RMS Disp ~ --------------------------------------------------------------------------------------------------------------- ~ 1 -232.198476236079 -232.198476236079 0.00565773 0.00185970 0.01216497 0.00400094 ~ 2 -232.198657261457 -0.000181025378 0.00071733 0.00023690 0.00136599 0.00045793 ~ 3 -232.198654977305 0.000002284152 0.00002861 0.00000624 0.00013106 0.00003644 ~ --------------------------------------------------------------------------------------------------------------- ~ Writing optimization data to binary file. Final energy is -232.1986549773046 Final (previous) structure: Cartesian Geometry (in Angstrom) C -1.2179840086 -0.6912146394 -0.0000056117 C -1.2076014263 0.7092104283 0.0000311435 C -0.0103876170 -1.4004680080 -0.0000129321 C 0.0103905324 1.4004682568 -0.0000116589 C 1.2076003391 -0.7092107223 -0.0000085016 C 1.2179835103 0.6912145246 0.0000065534 H -2.1622839076 -1.2270731686 -0.0000075757 H -2.1438477789 1.2590159066 0.0000457444 H -0.0184472187 -2.4861798336 -0.0000195734 H 0.0184344365 2.4861805510 -0.0000037882 H 2.1438464515 -1.2590172575 -0.0000156942 H 2.1622821814 1.2270757065 0.0000128842 Saving final (previous) structure. Cleaning optimization helper files. -------------------------- OPTKING Finished Execution -------------------------- Final optimized geometry and variables: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -1.217984013346 -0.691214642118 -0.000005611727 C -1.207601431044 0.709210431080 0.000031143476 C -0.010387617005 -1.400468013458 -0.000012932150 C 0.010390532453 1.400468262321 -0.000011658893 C 1.207600343882 -0.709210725100 -0.000008501630 C 1.217983515043 0.691214527328 0.000006553356 H -2.162283916146 -1.227073173472 -0.000007575716 H -2.143847787334 1.259015911597 0.000045744377 H -0.018447218809 -2.486179843393 -0.000019573434 H 0.018434436607 2.486180560817 -0.000003788206 H 2.143846459898 -1.259017262434 -0.000015694238 H 2.162282189901 1.227075711345 0.000012884169 Removing binary optimization data file. Cleaning optimization helper files. ==> One Electron Grid Properties (v2.0) <== ==> CubicScalarGrid <== Filepath = . Total Points = 303072 XYZ Blocking = 10 X Points = 82 Y Points = 88 Z Points = 42 X Spacing = 2.000E-01 Y Spacing = 2.000E-01 Z Spacing = 2.000E-01 X Minimum = -8.100E+00 Y Minimum = -8.700E+00 Z Minimum = -4.100E+00 X Maximum = 8.100E+00 Y Maximum = 8.700E+00 Z Maximum = 4.100E+00 Basis Set: 6-31G Blend: 6-31G Number of shells: 42 Number of basis functions: 66 Number of Cartesian functions: 66 Spherical Harmonics?: false Max angular momentum: 1 Psi4 stopped on: Friday, 11 March 2022 02:17PM Psi4 wall time for execution: 0:01:03.73 *** Psi4 exiting successfully. Buy a developer a beer!