Threads set to 20 by Python driver. Memory set to 93.132 GiB by Python driver. Scratch directory: /tmp/ *** tstart() called on compute34 *** at Tue Feb 8 15:22:39 2022 => Loading Basis Set <= Name: 6-31G* Role: ORBITAL Keyword: BASIS atoms 1-7, 9-23, 26, 28 entry C line 111 file /scratch/yc4445/software/psi4/psi4_bin/install/share/psi4/basis/6-31gs.gbs atoms 8, 27 entry N line 128 file /scratch/yc4445/software/psi4/psi4_bin/install/share/psi4/basis/6-31gs.gbs atoms 24-25, 30, 32-35, 37, 39-40 entry H line 44 file /scratch/yc4445/software/psi4/psi4_bin/install/share/psi4/basis/6-31gs.gbs atoms 29, 31, 36, 38 entry O line 145 file /scratch/yc4445/software/psi4/psi4_bin/install/share/psi4/basis/6-31gs.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 20 Threads, 95367 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -0.203850152000 2.419542786331 -2.862939311552 12.000000000000 C -0.141784512000 2.424411376331 -1.464055121552 12.000000000000 C -0.096123152000 1.246548746331 -0.732351471552 12.000000000000 C -0.132170122000 0.000160896331 -1.428752231552 12.000000000000 C -0.195330112000 0.000230376331 -2.849428011552 12.000000000000 C -0.221845972000 1.228910636331 -3.554320881552 12.000000000000 C -0.250472782000 1.245612946331 -5.034402371552 12.000000000000 N -0.262112232000 0.000364836331 -5.644470371552 14.003074004430 C -0.251941492000 -1.244965113669 -5.034492311552 12.000000000000 C -0.222828582000 -1.228401423669 -3.554384411552 12.000000000000 C -0.205590962000 -2.419047093669 -2.863024001552 12.000000000000 C -0.143032112000 -2.424279233669 -1.464155411552 12.000000000000 C -0.096324102000 -1.246376763669 -0.732577551552 12.000000000000 C -0.001456782000 -1.246471903669 0.738775648448 12.000000000000 C 0.042449038000 -0.000058213669 1.433283718448 12.000000000000 C -0.002263922000 1.246478326331 0.739072828448 12.000000000000 C 0.059486108000 2.423823096331 1.469013448448 12.000000000000 C 0.159771758000 2.419402696331 2.866132638448 12.000000000000 C 0.201754548000 1.228386906331 3.554548438448 12.000000000000 C 0.145525328000 -0.000179093669 2.851161888448 12.000000000000 C 0.203329888000 -1.228900093669 3.554134968448 12.000000000000 C 0.162763618000 -2.419796393669 2.865431038448 12.000000000000 C 0.062002088000 -2.423963813669 1.468341448448 12.000000000000 H 0.045322398000 -3.387185673669 0.962832228448 1.007825032230 H 0.216731268000 -3.353417883669 3.425941908448 1.007825032230 C 0.323254808000 -1.245383003669 5.031436208448 12.000000000000 N 0.354327008000 -0.000466093669 5.640670658448 14.003074004430 C 0.321358878000 1.244631116331 5.031894288448 12.000000000000 O 0.396042148000 2.261168276331 5.693802788448 15.994914619570 H 0.447627558000 -0.000572943669 6.650981448448 1.007825032230 O 0.399730378000 -2.262033223669 5.692966368448 15.994914619570 H 0.212328868000 3.352942566331 3.426910648448 1.007825032230 H 0.041685608000 3.387172006331 0.963795298448 1.007825032230 H -0.121323052000 -3.387047363669 -0.957813971552 1.007825032230 H -0.232350732000 -3.352742183669 -3.425615411552 1.007825032230 O -0.257896382000 -2.261390863669 -5.702594361552 15.994914619570 H -0.280508272000 0.000393986331 -6.659059771552 1.007825032230 O -0.254759562000 2.262105746331 -5.702419991552 15.994914619570 H -0.119561242000 3.387130796331 -0.957657731552 1.007825032230 H -0.229689472000 3.353331696331 -3.425436471552 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.01400 B = 0.00295 C = 0.00244 [cm^-1] Rotational constants: A = 419.70114 B = 88.37448 C = 73.01951 [MHz] Nuclear repulsion = 2614.090211194215499 Charge = 0 Multiplicity = 1 Electrons = 200 Nalpha = 100 Nbeta = 100 ==> Algorithm <== SCF Algorithm Type is DF. 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: 6-31G* Blend: 6-31G* Number of shells: 200 Number of basis functions: 470 Number of Cartesian functions: 470 Spherical Harmonics?: false Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.1.5 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: LRC-WPBEH <= LRC-wPBEh Hyb-GGA Exchange-Correlation Functional M. A. Rohrdanz, K. M. Martins, and J. M. Herbert, J. Chem. Phys. 130, 054112 (2009) (10.1063/1.3073302) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.8000 HJS screened exchange PBE version [omega = 0.2000] => Exact (HF) Exchange <= 0.8000 HF,LR [omega = 0.2000] 0.2000 HF => Correlation Functionals <= 1.0000 Perdew, Burke & Ernzerhof => LibXC Density Thresholds <== XC_HYB_GGA_XC_LRC_WPBEH: 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 = 804388 Total Blocks = 5757 Max Points = 256 Max Functions = 342 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-31G* AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-7, 9-23, 26, 28 entry C line 121 file /scratch/yc4445/software/psi4/psi4_bin/install/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 8, 27 entry N line 171 file /scratch/yc4445/software/psi4/psi4_bin/install/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 24-25, 30, 32-35, 37, 39-40 entry H line 51 file /scratch/yc4445/software/psi4/psi4_bin/install/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 29, 31, 36, 38 entry O line 221 file /scratch/yc4445/software/psi4/psi4_bin/install/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 8.689 GiB; user supplied 65.360 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 2.000E-01 OpenMP threads: 20 Memory [MiB]: 66928 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 35.3599 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31G* AUX) Blend: CC-PVDZ-JKFIT Number of shells: 810 Number of basis functions: 2680 Number of Cartesian functions: 2680 Spherical Harmonics?: false Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 4.489 [GiB]. Minimum eigenvalue in the overlap matrix is 9.7650756116E-05. Reciprocal condition number of the overlap matrix is 1.2028527747E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 470 470 ------------------------- Total 470 470 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -1329.42225676958105 -1.32942e+03 0.00000e+00 @DF-RKS iter 1: -1329.18251360984027 2.39743e-01 2.59176e-03 DIIS @DF-RKS iter 2: -1329.05028627655429 1.32227e-01 3.12727e-03 DIIS @DF-RKS iter 3: -1329.77987270055610 -7.29586e-01 6.34755e-04 DIIS @DF-RKS iter 4: -1329.81638697083690 -3.65143e-02 1.51848e-04 DIIS @DF-RKS iter 5: -1329.81839930981778 -2.01234e-03 5.04313e-05 DIIS @DF-RKS iter 6: -1329.81868121165417 -2.81902e-04 1.65547e-05 DIIS @DF-RKS iter 7: -1329.81871829670172 -3.70850e-05 7.65758e-06 DIIS @DF-RKS iter 8: -1329.81872767288723 -9.37619e-06 1.98572e-06 DIIS @DF-RKS iter 9: -1329.81872925789412 -1.58501e-06 8.94234e-07 DIIS @DF-RKS iter 10: -1329.81872954012874 -2.82235e-07 3.15259e-07 DIIS @DF-RKS iter 11: -1329.81872956534721 -2.52185e-08 1.53113e-07 DIIS @DF-RKS iter 12: -1329.81872957031942 -4.97221e-09 3.59583e-08 DIIS @DF-RKS iter 13: -1329.81872957076484 -4.45425e-10 2.66843e-08 DIIS @DF-RKS iter 14: -1329.81872957084238 -7.75344e-11 1.09830e-08 DIIS @DF-RKS iter 15: -1329.81872957086102 -1.86446e-11 3.40173e-09 DIIS @DF-RKS iter 16: -1329.81872957086034 6.82121e-13 1.16901e-09 DIIS @DF-RKS iter 17: -1329.81872957086193 -1.59162e-12 5.76425e-10 DIIS @DF-RKS iter 18: -1329.81872957086489 -2.95586e-12 2.46219e-10 DIIS @DF-RKS iter 19: -1329.81872957086262 2.27374e-12 1.21617e-10 DIIS @DF-RKS iter 20: -1329.81872957086171 9.09495e-13 3.12351e-11 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 200.0004045300 ; deviation = 4.045e-04 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.220255 2A -19.220248 3A -19.219848 4A -19.219843 5A -14.470557 6A -14.470240 7A -10.391793 8A -10.391773 9A -10.391500 10A -10.391479 11A -10.318071 12A -10.318060 13A -10.317763 14A -10.317739 15A -10.313676 16A -10.313631 17A -10.312416 18A -10.312302 19A -10.302802 20A -10.302791 21A -10.302682 22A -10.302672 23A -10.300890 24A -10.300885 25A -10.300868 26A -10.300866 27A -10.299490 28A -10.299487 29A -10.299434 30A -10.299429 31A -1.174725 32A -1.173963 33A -1.154705 34A -1.153798 35A -1.048530 36A -1.047194 37A -1.031819 38A -1.006464 39A -0.976136 40A -0.953988 41A -0.950911 42A -0.895050 43A -0.894629 44A -0.884502 45A -0.870764 46A -0.846656 47A -0.800846 48A -0.796058 49A -0.769392 50A -0.766438 51A -0.747841 52A -0.746222 53A -0.730040 54A -0.725454 55A -0.679477 56A -0.678638 57A -0.651611 58A -0.647488 59A -0.637382 60A -0.630710 61A -0.606471 62A -0.596277 63A -0.587942 64A -0.579355 65A -0.570147 66A -0.568256 67A -0.567304 68A -0.567198 69A -0.553546 70A -0.537683 71A -0.535152 72A -0.534535 73A -0.534004 74A -0.523131 75A -0.522664 76A -0.521849 77A -0.502731 78A -0.502045 79A -0.500768 80A -0.500225 81A -0.497170 82A -0.495764 83A -0.483922 84A -0.466226 85A -0.461176 86A -0.444565 87A -0.432672 88A -0.431239 89A -0.430368 90A -0.378595 91A -0.377592 92A -0.373484 93A -0.373054 94A -0.365724 95A -0.360853 96A -0.358452 97A -0.355177 98A -0.354739 99A -0.354196 100A -0.289272 Virtual: 101A -0.078629 102A -0.010025 103A -0.000881 104A 0.011656 105A 0.030775 106A 0.055212 107A 0.056741 108A 0.091086 109A 0.133609 110A 0.141721 111A 0.150160 112A 0.156384 113A 0.168951 114A 0.174658 115A 0.185995 116A 0.188062 117A 0.196143 118A 0.197440 119A 0.212221 120A 0.233589 121A 0.251742 122A 0.265617 123A 0.266055 124A 0.271195 125A 0.273717 126A 0.279237 127A 0.290681 128A 0.296801 129A 0.296965 130A 0.303491 131A 0.307721 132A 0.309267 133A 0.318532 134A 0.325678 135A 0.326271 136A 0.337064 137A 0.358268 138A 0.367937 139A 0.368436 140A 0.379659 141A 0.394200 142A 0.396576 143A 0.414323 144A 0.423079 145A 0.465243 146A 0.475922 147A 0.478992 148A 0.479046 149A 0.483918 150A 0.495070 151A 0.513466 152A 0.532461 153A 0.546732 154A 0.549582 155A 0.554830 156A 0.555636 157A 0.574012 158A 0.575957 159A 0.578617 160A 0.582527 161A 0.585195 162A 0.590376 163A 0.595219 164A 0.604649 165A 0.607383 166A 0.611770 167A 0.612427 168A 0.615152 169A 0.615627 170A 0.623526 171A 0.630552 172A 0.633245 173A 0.643354 174A 0.644702 175A 0.645123 176A 0.646536 177A 0.654774 178A 0.667967 179A 0.671787 180A 0.672047 181A 0.674569 182A 0.675110 183A 0.677378 184A 0.682595 185A 0.698642 186A 0.703754 187A 0.710070 188A 0.720105 189A 0.722191 190A 0.728964 191A 0.732497 192A 0.751576 193A 0.767646 194A 0.768031 195A 0.775480 196A 0.778956 197A 0.789701 198A 0.793059 199A 0.803560 200A 0.807047 201A 0.825798 202A 0.826717 203A 0.839633 204A 0.848670 205A 0.861425 206A 0.861658 207A 0.872299 208A 0.874518 209A 0.888449 210A 0.893249 211A 0.898805 212A 0.899807 213A 0.900984 214A 0.902707 215A 0.903346 216A 0.933992 217A 0.938800 218A 0.940609 219A 0.954318 220A 0.956442 221A 0.970123 222A 0.988257 223A 0.990411 224A 0.996842 225A 1.003070 226A 1.005836 227A 1.011512 228A 1.038370 229A 1.043800 230A 1.044442 231A 1.050585 232A 1.059815 233A 1.066299 234A 1.067310 235A 1.079997 236A 1.097388 237A 1.097476 238A 1.113899 239A 1.117172 240A 1.117727 241A 1.122027 242A 1.128664 243A 1.129709 244A 1.146300 245A 1.147377 246A 1.148030 247A 1.182968 248A 1.199678 249A 1.229524 250A 1.230549 251A 1.232118 252A 1.241195 253A 1.251335 254A 1.253525 255A 1.256923 256A 1.269289 257A 1.277259 258A 1.281685 259A 1.284417 260A 1.296319 261A 1.307687 262A 1.317093 263A 1.317785 264A 1.318614 265A 1.324508 266A 1.344321 267A 1.394353 268A 1.398783 269A 1.416042 270A 1.418907 271A 1.420425 272A 1.423493 273A 1.423682 274A 1.447534 275A 1.451639 276A 1.456155 277A 1.463552 278A 1.480352 279A 1.481344 280A 1.481658 281A 1.487511 282A 1.498696 283A 1.502925 284A 1.511337 285A 1.523065 286A 1.524304 287A 1.530838 288A 1.537275 289A 1.549272 290A 1.577221 291A 1.579679 292A 1.591906 293A 1.595160 294A 1.595638 295A 1.595905 296A 1.624707 297A 1.629906 298A 1.689545 299A 1.692667 300A 1.723298 301A 1.734119 302A 1.735337 303A 1.751676 304A 1.755552 305A 1.767350 306A 1.768610 307A 1.784885 308A 1.788327 309A 1.796745 310A 1.801470 311A 1.816505 312A 1.824784 313A 1.833305 314A 1.835826 315A 1.842226 316A 1.854863 317A 1.872943 318A 1.874073 319A 1.880741 320A 1.885011 321A 1.885717 322A 1.888631 323A 1.904275 324A 1.910390 325A 1.911308 326A 1.915986 327A 1.918896 328A 1.919372 329A 1.928419 330A 1.937772 331A 1.947305 332A 1.968328 333A 1.979048 334A 1.996585 335A 1.997487 336A 1.998151 337A 2.011342 338A 2.024382 339A 2.027412 340A 2.030635 341A 2.032778 342A 2.057150 343A 2.060806 344A 2.074203 345A 2.096008 346A 2.108706 347A 2.115398 348A 2.116402 349A 2.122470 350A 2.134152 351A 2.160880 352A 2.176650 353A 2.177749 354A 2.187079 355A 2.194296 356A 2.212885 357A 2.235442 358A 2.240118 359A 2.240862 360A 2.281657 361A 2.284169 362A 2.284791 363A 2.290255 364A 2.293726 365A 2.299062 366A 2.303341 367A 2.306076 368A 2.321220 369A 2.323021 370A 2.350766 371A 2.357621 372A 2.360332 373A 2.363893 374A 2.372849 375A 2.381858 376A 2.398245 377A 2.408749 378A 2.409991 379A 2.432592 380A 2.437788 381A 2.438594 382A 2.440886 383A 2.488791 384A 2.501144 385A 2.504727 386A 2.518017 387A 2.541328 388A 2.545767 389A 2.558026 390A 2.596764 391A 2.600439 392A 2.609390 393A 2.635975 394A 2.667114 395A 2.673440 396A 2.673867 397A 2.690438 398A 2.706868 399A 2.706998 400A 2.709770 401A 2.751399 402A 2.764100 403A 2.765365 404A 2.774597 405A 2.784411 406A 2.797069 407A 2.801786 408A 2.806708 409A 2.840887 410A 2.842348 411A 2.845158 412A 2.854440 413A 2.873868 414A 2.900559 415A 2.903500 416A 2.916699 417A 2.944696 418A 2.957104 419A 2.982588 420A 2.992808 421A 2.995487 422A 3.040168 423A 3.058278 424A 3.075382 425A 3.075504 426A 3.094023 427A 3.099752 428A 3.104754 429A 3.125668 430A 3.168205 431A 3.209185 432A 3.216365 433A 3.301072 434A 3.307925 435A 3.333293 436A 3.384658 437A 3.511077 438A 3.534205 439A 3.622714 440A 3.668504 441A 4.076346 442A 4.079004 443A 4.094281 444A 4.105410 445A 4.131751 446A 4.154014 447A 4.154919 448A 4.169036 449A 4.184764 450A 4.190809 451A 4.199160 452A 4.217003 453A 4.226488 454A 4.297567 455A 4.313168 456A 4.342866 457A 4.361679 458A 4.400733 459A 4.412380 460A 4.454109 461A 4.462130 462A 4.557916 463A 4.580821 464A 4.659820 465A 4.674298 466A 4.777990 467A 4.781942 468A 4.792162 469A 4.929640 470A 5.056927 Final Occupation by Irrep: A DOCC [ 100 ] @DF-RKS Final Energy: -1329.81872957086171 => Energetics <= Nuclear Repulsion Energy = 2614.0902111942154988 One-Electron Energy = -7003.3817590464386740 Two-Electron Energy = 3188.1737980993384554 DFT Exchange-Correlation Energy = -128.7009798179770996 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -1329.8187295708612510 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: -0.0174 Y: 0.0000 Z: 0.0045 Electronic Dipole Moment: [e a0] X: -0.0589 Y: 0.0000 Z: 0.0215 Dipole Moment: [e a0] X: -0.0763 Y: 0.0000 Z: 0.0260 Total: 0.0806 Dipole Moment: [D] X: -0.1939 Y: 0.0001 Z: 0.0662 Total: 0.2049 *** tstop() called on compute34 at Tue Feb 8 15:24:04 2022 Module time: user time = 1199.98 seconds = 20.00 minutes system time = 44.25 seconds = 0.74 minutes total time = 85 seconds = 1.42 minutes Total time: user time = 1199.98 seconds = 20.00 minutes system time = 44.25 seconds = 0.74 minutes total time = 85 seconds = 1.42 minutes --------------------------------------------------------- TDSCF excitation energies by Andrew M. James and Daniel G. A. Smith --------------------------------------------------------- ==> Options <== Residual threshold : 2.0000e-07 Initial guess : denominators Reference : RHF Solver type : TDA (Davidson) ==> Requested Excitations <== 4 singlet states with A symmetry ==> Seeking the lowest 4 singlet states with A symmetry Generalized Davidson Solver By Ruhee Dcunha ==> Options <== Max number of iterations = 60 Eigenvector tolerance = 2.0000e-07 Max number of expansion vectors = 1336 => Iterations <= Max[D[value]] Max[|R|] # vectors DavidsonSolver iter 1: 2.54305e-01 1.27128e-01 16 DavidsonSolver iter 2: 1.62719e-02 2.75576e-02 20 DavidsonSolver iter 3: 8.00164e-04 9.12601e-03 24 DavidsonSolver iter 4: 9.75726e-05 2.58132e-03 28 DavidsonSolver iter 5: 7.16402e-06 7.25915e-04 32 DavidsonSolver iter 6: 4.76852e-07 1.63965e-04 36 DavidsonSolver iter 7: 2.50829e-08 3.22891e-05 40 DavidsonSolver iter 8: 1.09120e-09 1.34548e-05 44 DavidsonSolver iter 9: 1.72308e-10 3.90231e-06 48 DavidsonSolver iter 10: 2.03960e-11 1.24006e-06 52 DavidsonSolver iter 11: 2.05008e-12 3.99039e-07 56 DavidsonSolver iter 12: 1.95288e-13 1.57088e-07 57 Converged ****************************************************************************************** ********** WARNING ********** ********** Length-gauge rotatory strengths are **NOT** gauge-origin invariant ********** ****************************************************************************************** Excitation Energy Total Energy Oscillator Strength Rotatory Strength # Sym: GS->ES (Trans) au eV au au (length) au (velocity) au (length) au (velocity) ---- -------------------- --------------- --------------- --------------- --------------- --------------- --------------- --------------- 1 A->A (1 A) 0.20391 5.54871 -1329.61482 1.8244 0.0111 0.0000 0.0000 2 A->A (1 A) 0.24826 6.75547 -1329.57047 0.0000 0.0000 0.0000 -0.0000 3 A->A (1 A) 0.25134 6.83925 -1329.56739 0.0003 0.0006 -0.0001 0.0001 4 A->A (1 A) 0.25181 6.85197 -1329.56692 0.0002 0.0004 -0.0002 0.0001 Contributing excitations Only contributions with coefficients > 1.00e-01 will be printed: Excited State 1 (1 A): 0.20391 au 223.45 nm f = 1.8244 Sums of squares: Xssq = 1.000000e+00 94 -> 103 -0.110571 ( 1.223%) 100 -> 101 0.980628 (96.163%) Excited State 2 (1 A): 0.24826 au 183.53 nm f = 0.0000 Sums of squares: Xssq = 1.000000e+00 95 -> 105 0.110022 ( 1.210%) 99 -> 101 0.856851 (73.419%) 100 -> 103 0.147591 ( 2.178%) 100 -> 104 0.449094 (20.169%) Excited State 3 (1 A): 0.25134 au 181.28 nm f = 0.0003 Sums of squares: Xssq = 1.000000e+00 98 -> 101 -0.983172 (96.663%) 98 -> 102 -0.154425 ( 2.385%) Excited State 4 (1 A): 0.25181 au 180.95 nm f = 0.0002 Sums of squares: Xssq = 1.000000e+00 97 -> 101 -0.983168 (96.662%) 97 -> 102 0.154643 ( 2.391%) Constructing a MoldenWriter and then calling write instead of using `wfn.write_molden(name)` is both buggy and deprecated, and in 1.5 it will stop working.