Job jag_water_opt_B3LYP_6-31Gsspp started on lava at Wed Apr 5 15:43:31 2017 jobid: lava-0-58e57311 +--------------------------------------------------------------------+ | Jaguar version 9.4, release 15 | | | | Copyright Schrodinger, Inc. | | All Rights Reserved. | | | | The following have contributed to Jaguar (listed alphabetically): | | Mike Beachy, Art Bochevarov, Dale Braden, Yixiang Cao, | | Chris Cortis, Rich Friesner, Bill Goddard, Hod Greeley, | | Tom Hughes, Leif Jacobson, Jean-Marc Langlois, | | Daniel Mainz, Rob Murphy, Dean Philipp, Tom Pollard | | Murco Ringnalda, Mark Watson, Haoyu Yu. | | | | Use of this program should be acknowledged in publications as: | | | | Jaguar, version 9.4, Schrodinger, Inc., New York, NY, 2016. | | | | A. D. Bochevarov, E. Harder, T. F. Hughes, J. R. Greenwood, | | D. A. Braden, D. M. Philipp, D. Rinaldo, M. D. Halls, | | J. Zhang, R. A. Friesner, "Jaguar: A High-Performance Quantum | | Chemistry Software Program with Strengths in Life and Materials | | Sciences", Int. J. Quantum Chem., 2013, 113(18), 2110-2142. | +--------------------------------------------------------------------+ start of program pre Job name: jag_water_opt_B3LYP_6-31Gsspp Executables used: /usr/software/schrodinger2016-4/jaguar-v9.4/bin/Linux-x86_64 Temporary files : /scr/kathy/jag_water_opt_B3LYP_6-31Gsspp Maestro file (input): jag_water_opt_B3LYP_6-31Gsspp.mae Maestro file (output): jag_water_opt_B3LYP_6-31Gsspp.01.mae basis set: 6-31g**++ net molecular charge: 0 multiplicity: 1 number of basis functions.... 31 Input geometry: angstroms atom x y z O1 0.0036254449 0.0676249485 0.0082183837 H2 0.8145731055 0.5023012720 0.3999171782 H3 -0.8181985504 0.5046729961 0.3737309084 principal moments of inertia: amu*angstrom^2: 0.59672 1.34375 1.94047 g*cm^2: 9.90868889E-41 2.23135003E-40 3.22221892E-40 rotational constants: cm^(-1): 28.25070861 12.54520711 8.68741354 GHz: 846.93493730 376.09584757 260.44210581 Molecular weight: 18.01 amu Stoichiometry: H2O [running at reduced cpu priority] Molecular Point Group: Cs Molecule translated to center of mass Molecule reoriented along symmetry axes Point Group used: Cs Number of optimization coordinates: 3 Number of independent coordinates: 3 Number of non-redundant coordinates: 3 Number of frozen coordinates: 0 Number of harmonic constraints: 0 Number of geometric degrees of freedom: 3 Maximum geometric degrees of freedom: 3 " " " " " excluding dummy atoms: 3 Symmetrized geometry: angstroms atom x y z O1 -0.0645961616 0.0015795626 0.0000000000 H2 0.5325546656 0.8037132484 0.0000000000 H3 0.4926332951 -0.8287820534 0.0000000000 nuclear repulsion energy....... 8.790864100 hartrees Non-default options chosen: SCF calculation type: DFT(b3lyp) DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) Geometry will be optimized in redundant internal coordinates Vibrational frequencies and related properties will be computed from analytic second derivatives IR intensities will be computed Molecular orbitals will be written to .vis files Electron density will be written to .vis file Molecular electrostatic potential will be written to .vis file Temporary integer options set: 73= 2 Peak memory usage: 750 Mb end of program pre Time(pre) user: 0.6 user+sys: 0.6 wallclock: 0.7 start of program onee smallest eigenvalue of S: 1.250E-02 number of canonical orbitals..... 31 Peak memory usage: 848 Mb end of program onee Time(onee) user: 0.2 user+sys: 0.2 wallclock: 0.2 start of program hfig initial wavefunction generated automatically from atomic wavefunctions Irreducible Total no No of occupied orbitals representation orbitals Shell_1 Shell_2 ... Ap 24 4 App 7 1 ------------------------ Orbital occupation/shell 1.000 Peak memory usage: 781 Mb end of program hfig Time(hfig) user: 0.1 user+sys: 0.1 wallclock: 0.1 start of program probe Peak memory usage: 781 Mb end of program probe Time(probe) user: 0.1 user+sys: 0.1 wallclock: 0.1 start of program grid grid grid set grid # grid sym ------ -------- ------ -------- coarse 0 0 1 medium 2 1 2 fine 0 0 1 ultrafine 4 2 2 charge 0 0 1 gradient 4 2 2 density 0 0 1 DFT-fine -11 3 2 DFT-med. -10 4 2 DFT-grad -12 5 2 DFT-der2 -8 6 2 DFT-cphf -9 7 2 LMP2-enrg 4 2 2 LMP2-grad 2 1 2 DFT-cphf2 -15 8 2 PBF-dens 0 0 1 plotting -7 9 1 Rel-grad -17 0 1 number of gridpoints: atom O1 H2 H3 total grid # 1 346 141 141 628 grid # 2 339 268 268 875 grid # 3 2981 2981 2981 8943 grid # 4 1368 1368 1368 4104 grid # 5 3077 3077 3077 9231 grid # 6 16670 10374 10374 37418 grid # 7 458 482 482 1422 grid # 8 255 257 257 769 Peak memory usage: 790 Mb end of program grid Time(grid) user: 0.2 user+sys: 0.2 wallclock: 0.2 start of program rwr Peak memory usage: 676 Mb end of program rwr Time(rwr) user: 0.2 user+sys: 0.2 wallclock: 0.3 start of program scf number of electrons.......... 10 number of alpha electrons.... 5 number of beta electrons..... 5 number of orbitals, total.... 31 number of doubly-occ'd orbs.. 5 number of open shell orbs.... 0 number of occupied orbitals.. 5 number of virtual orbitals... 26 number of hamiltonians....... 1 number of shells............. 1 SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) Energy computed with NOPS off. i u d i g t p i c r RMS maximum e d i u i energy density DIIS r t s t d total energy change change error etot 1 N N 5 M -76.19200472060 7.3E-03 2.3E-01 etot 2 Y Y 6 M -76.38624752862 1.9E-01 7.6E-03 9.2E-02 etot 3 N Y 2 U -76.42348149909 3.7E-02 2.4E-03 4.3E-02 etot 4 Y Y 6 M -76.43048639172 7.0E-03 7.1E-04 1.5E-02 etot 5 N Y 2 U -76.43144336168 9.6E-04 4.7E-05 8.8E-04 etot 6 N Y 2 U -76.43144756862 4.2E-06 6.0E-06 3.3E-05 etot 7 N Y 2 U -76.43144757576 7.1E-09 7.4E-08 2.2E-06 etot 8 N N 2 U -76.43144757578 2.0E-11 0.0E+00 0.0E+00 Energy components, in hartrees: (A) Nuclear repulsion............ 8.79086410001 (E) Total one-electron terms..... -122.22220733861 (I) Total two-electron terms..... 36.99989566282 (J) Coulomb.................... 46.27776758104 (K) Exchange+Correlation....... -9.27787191822 (L) Electronic energy............ -85.22231167579 (E+I) (N) Total energy................. -76.43144757578 (A+L) (O) Gas phase energy............. -76.43144757578 SCFE: SCF energy: DFT(b3lyp) -76.43144757578 hartrees iterations: 8 HOMO energy: -0.31764 LUMO energy: -0.02763 Orbital energies (hartrees)/symmetry label: -19.17319 Ap -1.00540 Ap -0.53532 Ap -0.38481 Ap -0.31764 App -0.02763 Ap 0.02489 Ap 0.14447 Ap 0.15523 App 0.15935 Ap 0.18804 Ap 0.22385 Ap 0.25715 Ap 0.89733 Ap 0.95372 Ap Peak memory usage: 960 Mb end of program scf Time(scf) user: 1.0 user+sys: 1.0 wallclock: 1.4 start of program der1a Peak memory usage: 850 Mb end of program der1a Time(der1a) user: 0.2 user+sys: 0.2 wallclock: 0.1 start of program rwr Peak memory usage: 670 Mb end of program rwr Time(rwr) user: 0.2 user+sys: 0.2 wallclock: 0.2 start of program der1b forces (hartrees/bohr) : total atom label x y z ---- -------- ------------- ------------- ------------- 1 O1 2.606468E-02 -6.365394E-04 0.000000E+00 2 H2 -1.381265E-02 -3.021743E-02 0.000000E+00 3 H3 -1.231859E-02 3.085562E-02 0.000000E+00 ------------- ------------- ------------- ------------- total -6.655847E-05 1.650263E-06 0.000000E+00 Peak memory usage: 959 Mb end of program der1b Time(der1b) user: 0.3 user+sys: 0.3 wallclock: 0.3 start of program geopt ---------------------------------------------------------------------------- Geometry optimization step 1 Total energy: -76.43144757578 hartrees ---------------------------------------------------------------------------- gradient maximum: 3.2474E-02 . ( 4.5000E-04 ) gradient rms: 2.7587E-02 . ( 3.0000E-04 ) displacement maximum: 7.9716E-02 . ( 1.8000E-03 ) displacement rms: 7.2665E-02 . ( 1.2000E-03 ) predicted energy change: -2.8062E-03 step size: 0.12586 trust radius: 0.30000 molecular structure not yet converged... center of mass moved by: x: -1.0340E-02 y: 2.5076E-04 z: 0.0000E+00 new geometry: angstroms atom x y z O1 -0.0657000277 0.0016063150 0.0000000000 H2 0.5400258055 0.7509678820 0.0000000000 H3 0.5026813119 -0.7764612669 0.0000000000 nuclear repulsion energy....... 9.133387396 hartrees ------------------------------------------------- / end of geometry optimization iteration 1 / ------------------------------------------------- Peak memory usage: 656 Mb end of program geopt Time(geopt) user: 0.2 user+sys: 0.2 wallclock: 0.2 start of program onee smallest eigenvalue of S: 1.228E-02 number of canonical orbitals..... 31 Peak memory usage: 848 Mb end of program onee Time(onee) user: 0.2 user+sys: 0.2 wallclock: 0.2 start of program probe Peak memory usage: 781 Mb end of program probe Time(probe) user: 0.1 user+sys: 0.1 wallclock: 0.1 start of program grid grid grid set grid # grid sym ------ -------- ------ -------- coarse 0 0 1 medium 2 1 2 fine 0 0 1 ultrafine 4 2 2 charge 0 0 1 gradient 4 2 2 density 0 0 1 DFT-fine -11 3 2 DFT-med. -10 4 2 DFT-grad -12 5 2 DFT-der2 -8 6 2 DFT-cphf -9 7 2 LMP2-enrg 4 2 2 LMP2-grad 2 1 2 DFT-cphf2 -15 8 2 PBF-dens 0 0 1 plotting -7 9 1 Rel-grad -17 0 1 number of gridpoints: atom O1 H2 H3 total grid # 1 341 135 135 611 grid # 2 339 264 264 867 grid # 3 2981 2981 2981 8943 grid # 4 1368 1368 1368 4104 grid # 5 3077 3077 3077 9231 grid # 6 16670 10374 10374 37418 grid # 7 458 482 482 1422 grid # 8 255 257 257 769 Peak memory usage: 790 Mb end of program grid Time(grid) user: 0.2 user+sys: 0.2 wallclock: 0.2 start of program rwr Peak memory usage: 676 Mb end of program rwr Time(rwr) user: 0.2 user+sys: 0.2 wallclock: 0.2 start of program scf Energy computed with NOPS off. i u d i g t p i c r RMS maximum e d i u i energy density DIIS r t s t d total energy change change error etot 1 N N 2 U -76.43329288065 9.4E-04 1.2E-02 etot 2 Y Y 6 M -76.43382211711 5.3E-04 5.4E-04 7.0E-03 etot 3 Y Y 6 M -76.43388515131 6.3E-05 2.3E-04 5.3E-03 etot 4 Y Y 6 M -76.43400373854 1.2E-04 1.4E-05 2.7E-04 etot 5 N Y 2 U -76.43408322201 7.9E-05 5.3E-06 5.5E-05 etot 6 N Y 2 U -76.43408323654 1.5E-08 7.7E-07 1.6E-05 etot 7 N N 2 U -76.43408323738 8.4E-10 0.0E+00 0.0E+00 Energy components, in hartrees: (A) Nuclear repulsion............ 9.13338739576 (E) Total one-electron terms..... -122.82160210703 (I) Total two-electron terms..... 37.25413147389 (J) Coulomb.................... 46.56712572169 (K) Exchange+Correlation....... -9.31299424781 (L) Electronic energy............ -85.56747063314 (E+I) (N) Total energy................. -76.43408323738 (A+L) (O) Gas phase energy............. -76.43408323738 SCFE: SCF energy: DFT(b3lyp) -76.43408323738 hartrees iterations: 7 HOMO energy: -0.32140 LUMO energy: -0.02437 Orbital energies (hartrees)/symmetry label: -19.16984 Ap -1.02367 Ap -0.54147 Ap -0.39601 Ap -0.32140 App -0.02437 Ap 0.02788 Ap 0.14502 Ap 0.15500 App 0.16862 Ap 0.19926 Ap 0.22368 Ap 0.27331 Ap 0.90686 Ap 0.99301 Ap Peak memory usage: 960 Mb end of program scf Time(scf) user: 0.8 user+sys: 0.8 wallclock: 1.0 start of program der1a Peak memory usage: 850 Mb end of program der1a Time(der1a) user: 0.1 user+sys: 0.1 wallclock: 0.2 start of program rwr Peak memory usage: 670 Mb end of program rwr Time(rwr) user: 0.2 user+sys: 0.2 wallclock: 0.2 start of program der1b forces (hartrees/bohr) : total atom label x y z ---- -------- ------------- ------------- ------------- 1 O1 -7.390393E-04 1.809195E-05 0.000000E+00 2 H2 3.132781E-04 2.538047E-03 0.000000E+00 3 H3 1.888720E-04 -2.550342E-03 0.000000E+00 ------------- ------------- ------------- ------------- total -2.368893E-04 5.796966E-06 0.000000E+00 Peak memory usage: 959 Mb end of program der1b Time(der1b) user: 0.3 user+sys: 0.3 wallclock: 0.3 start of program geopt ---------------------------------------------------------------------------- Geometry optimization step 2 Total energy: -76.43408323738 hartrees ---------------------------------------------------------------------------- energy change: -2.6357E-03 . ( 5.0000E-05 ) gradient maximum: 2.3475E-03 . ( 4.5000E-04 ) gradient rms: 2.2626E-03 . ( 3.0000E-04 ) displacement maximum: 1.2928E-02 . ( 1.8000E-03 ) displacement rms: 8.2156E-03 . ( 1.2000E-03 ) predicted energy change: -2.4510E-05 step size: 0.01423 trust radius: 0.30000 molecular structure not yet converged... center of mass moved by: x: 3.7794E-03 y: -9.2466E-05 z: 0.0000E+00 new geometry: angstroms atom x y z O1 -0.0652965951 0.0015964454 0.0000000000 H2 0.5369600495 0.7565970563 0.0000000000 H3 0.4993442990 -0.7819338026 0.0000000000 nuclear repulsion energy....... 9.110645951 hartrees ------------------------------------------------- / end of geometry optimization iteration 2 / ------------------------------------------------- Peak memory usage: 656 Mb end of program geopt Time(geopt) user: 0.2 user+sys: 0.2 wallclock: 0.1 start of program onee smallest eigenvalue of S: 1.231E-02 number of canonical orbitals..... 31 Peak memory usage: 848 Mb end of program onee Time(onee) user: 0.2 user+sys: 0.2 wallclock: 0.1 start of program probe Peak memory usage: 781 Mb end of program probe Time(probe) user: 0.1 user+sys: 0.1 wallclock: 0.1 start of program grid grid grid set grid # grid sym ------ -------- ------ -------- coarse 0 0 1 medium 2 1 2 fine 0 0 1 ultrafine 4 2 2 charge 0 0 1 gradient 4 2 2 density 0 0 1 DFT-fine -11 3 2 DFT-med. -10 4 2 DFT-grad -12 5 2 DFT-der2 -8 6 2 DFT-cphf -9 7 2 LMP2-enrg 4 2 2 LMP2-grad 2 1 2 DFT-cphf2 -15 8 2 PBF-dens 0 0 1 plotting -7 9 1 Rel-grad -17 0 1 number of gridpoints: atom O1 H2 H3 total grid # 1 341 135 135 611 grid # 2 337 264 264 865 grid # 3 2981 2981 2981 8943 grid # 4 1368 1368 1368 4104 grid # 5 3077 3077 3077 9231 grid # 6 16670 10374 10374 37418 grid # 7 458 482 482 1422 grid # 8 255 257 257 769 Peak memory usage: 790 Mb end of program grid Time(grid) user: 0.2 user+sys: 0.2 wallclock: 0.2 start of program rwr Peak memory usage: 676 Mb end of program rwr Time(rwr) user: 0.2 user+sys: 0.2 wallclock: 0.2 start of program scf Energy computed with NOPS off. i u d i g t p i c r RMS maximum e d i u i energy density DIIS r t s t d total energy change change error etot 1 N N 2 U -76.43409909678 1.3E-04 8.7E-04 etot 2 Y Y 6 M -76.43411648817 1.7E-05 4.3E-05 4.6E-04 etot 3 N Y 2 U -76.43410565875 -1.1E-05 2.0E-05 5.0E-04 etot 4 N Y 2 U -76.43410666441 1.0E-06 1.6E-06 2.0E-05 etot 5 N N 2 U -76.43410666553 1.1E-09 0.0E+00 0.0E+00 Energy components, in hartrees: (A) Nuclear repulsion............ 9.11064595121 (E) Total one-electron terms..... -122.78321944277 (I) Total two-electron terms..... 37.23846682602 (J) Coulomb.................... 46.54918805270 (K) Exchange+Correlation....... -9.31072122667 (L) Electronic energy............ -85.54475261674 (E+I) (N) Total energy................. -76.43410666553 (A+L) (O) Gas phase energy............. -76.43410666553 SCFE: SCF energy: DFT(b3lyp) -76.43410666553 hartrees iterations: 5 HOMO energy: -0.32107 LUMO energy: -0.02448 Orbital energies (hartrees)/symmetry label: -19.16987 Ap -1.02215 Ap -0.54193 Ap -0.39445 Ap -0.32107 App -0.02448 Ap 0.02766 Ap 0.14517 Ap 0.15503 App 0.16796 Ap 0.19900 Ap 0.22369 Ap 0.27127 Ap 0.90732 Ap 0.98984 Ap Peak memory usage: 960 Mb end of program scf Time(scf) user: 0.8 user+sys: 0.8 wallclock: 0.9 start of program der1a Peak memory usage: 850 Mb end of program der1a Time(der1a) user: 0.1 user+sys: 0.1 wallclock: 0.1 start of program rwr Peak memory usage: 670 Mb end of program rwr Time(rwr) user: 0.2 user+sys: 0.2 wallclock: 0.2 start of program der1b forces (hartrees/bohr) : total atom label x y z ---- -------- ------------- ------------- ------------- 1 O1 4.999485E-04 -1.221308E-05 0.000000E+00 2 H2 -3.747644E-04 -2.904784E-04 0.000000E+00 3 H3 -3.601155E-04 3.084394E-04 0.000000E+00 ------------- ------------- ------------- ------------- total -2.349314E-04 5.747891E-06 0.000000E+00 Peak memory usage: 959 Mb end of program der1b Time(der1b) user: 0.3 user+sys: 0.3 wallclock: 0.3 start of program geopt ---------------------------------------------------------------------------- Geometry optimization step 3 Total energy: -76.43410666553 hartrees ---------------------------------------------------------------------------- energy change: -2.3428E-05 * ( 5.0000E-05 ) gradient maximum: 4.1345E-04 * ( 4.5000E-04 ) gradient rms: 3.4157E-04 . ( 3.0000E-04 ) displacement maximum: 7.7416E-04 * ( 1.8000E-03 ) displacement rms: 7.7144E-04 * ( 1.2000E-03 ) predicted energy change: -3.5400E-07 step size: 0.00134 trust radius: 0.30000 molecular structure not yet converged... center of mass moved by: x: 5.7023E-04 y: -1.3943E-05 z: 0.0000E+00 new geometry: angstroms atom x y z O1 -0.0652357282 0.0015949568 0.0000000000 H2 0.5364746318 0.7565099720 0.0000000000 H3 0.4988637155 -0.7818230933 0.0000000000 nuclear repulsion energy....... 9.114390807 hartrees ------------------------------------------------- / end of geometry optimization iteration 3 / ------------------------------------------------- Peak memory usage: 656 Mb end of program geopt Time(geopt) user: 0.2 user+sys: 0.2 wallclock: 0.2 start of program onee smallest eigenvalue of S: 1.231E-02 number of canonical orbitals..... 31 Peak memory usage: 848 Mb end of program onee Time(onee) user: 0.2 user+sys: 0.2 wallclock: 0.2 start of program probe Peak memory usage: 781 Mb end of program probe Time(probe) user: 0.1 user+sys: 0.1 wallclock: 0.1 start of program grid grid grid set grid # grid sym ------ -------- ------ -------- coarse 0 0 1 medium 2 1 2 fine 0 0 1 ultrafine 4 2 2 charge 0 0 1 gradient 4 2 2 density 0 0 1 DFT-fine -11 3 2 DFT-med. -10 4 2 DFT-grad -12 5 2 DFT-der2 -8 6 2 DFT-cphf -9 7 2 LMP2-enrg 4 2 2 LMP2-grad 2 1 2 DFT-cphf2 -15 8 2 PBF-dens 0 0 1 plotting -7 9 1 Rel-grad -17 0 1 number of gridpoints: atom O1 H2 H3 total grid # 1 341 135 135 611 grid # 2 337 264 264 865 grid # 3 2981 2981 2981 8943 grid # 4 1368 1368 1368 4104 grid # 5 3077 3077 3077 9231 grid # 6 16670 10374 10374 37418 grid # 7 458 482 482 1422 grid # 8 255 257 257 769 Peak memory usage: 790 Mb end of program grid Time(grid) user: 0.1 user+sys: 0.1 wallclock: 0.2 start of program rwr Peak memory usage: 676 Mb end of program rwr Time(rwr) user: 0.2 user+sys: 0.2 wallclock: 0.2 start of program scf Energy computed with NOPS off. i u d i g t p i c r RMS maximum e d i u i energy density DIIS r t s t d total energy change change error etot 1 N N 2 U -76.43410701290 1.7E-05 1.2E-04 etot 2 N Y 2 U -76.43410709804 8.5E-08 6.3E-06 9.7E-05 etot 3 N Y 2 U -76.43410711891 2.1E-08 2.8E-06 6.1E-05 etot 4 N N 2 U -76.43410713359 1.5E-08 0.0E+00 0.0E+00 Energy components, in hartrees: (A) Nuclear repulsion............ 9.11439080655 (E) Total one-electron terms..... -122.78993545046 (I) Total two-electron terms..... 37.24143751032 (J) Coulomb.................... 46.55254664735 (K) Exchange+Correlation....... -9.31110913703 (L) Electronic energy............ -85.54849794014 (E+I) (N) Total energy................. -76.43410713359 (A+L) (O) Gas phase energy............. -76.43410713359 SCFE: SCF energy: DFT(b3lyp) -76.43410713359 hartrees iterations: 4 HOMO energy: -0.32109 LUMO energy: -0.02443 Orbital energies (hartrees)/symmetry label: -19.16980 Ap -1.02230 Ap -0.54217 Ap -0.39440 Ap -0.32109 App -0.02443 Ap 0.02769 Ap 0.14518 Ap 0.15503 App 0.16803 Ap 0.19922 Ap 0.22369 Ap 0.27128 Ap 0.90767 Ap 0.99011 Ap Peak memory usage: 960 Mb end of program scf Time(scf) user: 0.8 user+sys: 0.8 wallclock: 0.9 start of program der1a Peak memory usage: 850 Mb end of program der1a Time(der1a) user: 0.1 user+sys: 0.1 wallclock: 0.2 start of program rwr Peak memory usage: 670 Mb end of program rwr Time(rwr) user: 0.2 user+sys: 0.2 wallclock: 0.2 start of program der1b forces (hartrees/bohr) : total atom label x y z ---- -------- ------------- ------------- ------------- 1 O1 -2.998386E-05 7.419615E-07 0.000000E+00 2 H2 -1.030543E-04 -1.478681E-05 0.000000E+00 3 H3 -1.022032E-04 1.979842E-05 0.000000E+00 ------------- ------------- ------------- ------------- total -2.352414E-04 5.753567E-06 0.000000E+00 Peak memory usage: 959 Mb end of program der1b Time(der1b) user: 0.3 user+sys: 0.3 wallclock: 0.3 start of program geopt ---------------------------------------------------------------------------- Geometry optimization step 4 Total energy: -76.43410713359 hartrees ---------------------------------------------------------------------------- energy change: -4.6806E-07 # ( 5.0000E-05 ) gradient maximum: 2.8421E-05 # ( 4.5000E-04 ) gradient rms: 2.5007E-05 # ( 3.0000E-04 ) displacement maximum: 1.2707E-04 # ( 1.8000E-03 ) displacement rms: 8.8466E-05 # ( 1.2000E-03 ) predicted energy change: -2.7502E-09 step size: 0.00015 trust radius: 0.30000 ******************************************************** ** Geometry optimization complete ** ******************************************************** Checking the geometry optimization convergence pattern ... best worst ==0=====1=====2=====3=====4== ^ Convergence category 0: monotonic convergence. Geometry optimization was OK. center of mass moved by: x: 0.0000E+00 y: 0.0000E+00 z: 0.0000E+00 final geometry: angstroms atom x y z O1 -0.0652357282 0.0015949568 0.0000000000 H2 0.5364746318 0.7565099720 0.0000000000 H3 0.4988637155 -0.7818230933 0.0000000000 principal moments of inertia: amu*angstrom^2: 0.60859 1.19321 1.80180 g*cm^2: 1.01058703E-40 1.98136490E-40 2.99195193E-40 rotational constants: cm^(-1): 27.69949302 14.12801259 9.35601539 GHz: 830.40990989 423.54716209 280.48628503 nuclear repulsion energy....... 9.114390807 hartrees ------------------------------------------------- / end of geometry optimization iteration 4 / ------------------------------------------------- Peak memory usage: 747 Mb end of program geopt Time(geopt) user: 0.5 user+sys: 0.5 wallclock: 0.8 start of program cutabab2 Peak memory usage: 856 Mb end of program cutabab2 Time(cutabab2) user: 0.2 user+sys: 0.2 wallclock: 0.2 start of program der2a Peak memory usage: 850 Mb end of program der2a Time(der2a) user: 0.2 user+sys: 0.2 wallclock: 0.2 start of program grid Turning symmetry off because some of the following programs cannot use it. grid grid set grid # grid sym ------ -------- ------ -------- coarse 0 0 1 medium 2 1 2 fine 0 0 1 ultrafine 4 2 2 charge 0 0 1 gradient 4 2 2 density 0 0 1 DFT-fine -11 3 2 DFT-med. -10 4 2 DFT-grad -12 5 2 DFT-der2 -8 6 2 DFT-cphf -9 7 2 LMP2-enrg 4 2 2 LMP2-grad 2 1 2 DFT-cphf2 -15 8 2 PBF-dens 0 0 1 plotting -7 9 1 Rel-grad -17 0 1 number of gridpoints: atom O1 H2 H3 total grid # 1 613 225 225 1063 grid # 2 602 450 450 1502 grid # 3 5282 5282 5282 15846 grid # 4 2128 2128 2128 6384 grid # 5 5374 5374 5374 16122 grid # 6 31608 19426 19426 70460 grid # 7 736 782 782 2300 grid # 8 394 406 406 1206 Peak memory usage: 788 Mb end of program grid Time(grid) user: 0.2 user+sys: 0.2 wallclock: 0.2 start of program der2b Peak memory usage: 1038 Mb end of program der2b Time(der2b) user: 0.8 user+sys: 0.8 wallclock: 0.9 start of program der2nda Peak memory usage: 848 Mb end of program der2nda Time(der2nda) user: 0.1 user+sys: 0.1 wallclock: 0.2 start of program der2ndb Peak memory usage: 932 Mb end of program der2ndb Time(der2ndb) user: 1.8 user+sys: 1.8 wallclock: 1.8 start of program rwr Peak memory usage: 676 Mb end of program rwr Time(rwr) user: 0.2 user+sys: 0.2 wallclock: 0.2 start of program cphfa 1 vectors produced in CPHF v i j k i g e t c c c r c e o o u i t r r r t d RMS 1 1 0 0 6 M 9.8E-02 1 2 0 0 6 M 3.9E-03 1 3 0 0 6 M 6.0E-04 1 4 0 0 6 M 5.5E-05 1 5 0 0 6 M 3.9E-06 Atomic Polar Tensors (au): Total ========================= APT for atom O1 -------------------------------------- -0.3826 -0.0034 0.0000 -0.0034 -0.5199 -0.0000 -0.0000 0.0000 -0.7818 -------------------------------------- APT for atom H2 -------------------------------------- 0.1869 -0.0972 -0.0000 -0.0785 0.2643 0.0000 0.0000 -0.0000 0.3909 -------------------------------------- APT for atom H3 -------------------------------------- 0.1957 0.1005 -0.0000 0.0819 0.2556 -0.0000 -0.0000 0.0000 0.3909 -------------------------------------- Peak memory usage: 979 Mb end of program cphfa Time(cphfa) user: 1.1 user+sys: 1.1 wallclock: 1.2 start of program freq Number of frequencies: 3 harmonic frequencies in cm**-1, reduced masses in amu, force constants in mDyne/A, and normal modes in cartesian coordinates: 3 IR intensities in km/mol frequencies 1600.52 3804.96 3926.89 symmetries Ap Ap Ap intensities 87.09 5.09 53.95 reduc. mass 0.52 0.49 0.52 force const 0.79 4.17 4.72 O1 X 0.06836 0.04816 -0.00166 O1 Y -0.00167 -0.00118 -0.06805 O1 Z 0.00000 0.00000 0.00000 H2 X -0.53255 -0.39626 0.42244 H2 Y 0.41881 -0.56628 0.53000 H2 Z 0.00000 0.00000 -0.00000 H3 X -0.55238 -0.36811 -0.39603 H3 Y -0.39229 0.58498 0.55000 H3 Z 0.00000 0.00000 0.00000 Number of imaginary frequencies: 0 Writing vibrational animation data to jag_water_opt_B3LYP_6-31Gsspp.vib Writing vibrational spectrum data to jag_water_opt_B3LYP_6-31Gsspp_vib.spm Thermochemical properties at 1.0000 atm rotational symmetry number: 1 rotational temperatures (K): 39.853347 20.327036 13.461204 vibrational temperatures: mode: 1 2 3 temp. (K): 2302.78 5474.49 5649.92 Thermodynamic properties calculated assuming an ideal gas In the table below, the units for temperature are kelvins, the units for U, H, and G are kcal/mol and the units for Cv and S are cal/(mol K) The zero point energy (ZPE): 13.341 kcal/mol is not included in U, H, or G in the table below T = 298.15 K U Cv S H G ln(Q) --------- --------- --------- --------- --------- --------- trans. 0.889 2.981 34.608 1.481 -8.837 14.91556 rot. 0.889 2.981 11.864 0.889 -2.649 4.47028 vib. 0.002 0.052 0.008 0.002 -0.000 0.00044 elec. 0.000 0.000 0.000 0.000 0.000 0.00000 total 1.779 6.014 46.480 2.372 -11.486 19.38628 Total internal energy, Utot (SCFE + ZPE + U): -76.410011 hartrees Total enthalpy, Htot (Utot + pV): -76.409066 hartrees Total Gibbs free energy, Gtot (Htot - T*S): -76.431151 hartrees Peak memory usage: 746 Mb end of program freq Time(freq) user: 0.4 user+sys: 0.4 wallclock: 0.5 start of program elden Plot box parameters (in Angstroms): x min,max: -2.537741 2.862259 y min,max: -3.112657 3.087343 z min,max: -2.400000 2.400000 plot resolution: 5.000000 points: 27 31 24 Calculating electron density... File(s) written: jag_water_opt_B3LYP_6-31Gsspp_density.vis Calculating electrostatic potential in units of kcal/mol Electrostatic Potential at the Nuclei (EPN) Atom EPN (au) EPN (kcal/mol) -------- -------- -------------- O1 -22.289 -13986.77 H2 -0.990 -620.96 H3 -0.990 -620.96 File written: jag_water_opt_B3LYP_6-31Gsspp_potential.vis Calculating orbital amplitude... Files written: jag_water_opt_B3LYP_6-31Gsspp_HOMO.vis jag_water_opt_B3LYP_6-31Gsspp_LUMO.vis Density isovalue: 0.00100 electrons/bohr**3, 0.00015 electrons/A**3 Number of surface points: 1600 Area of molecular surface: 165.2 bohr**2, 46.3 A**2 Analysis of ESP on isodensity surface: ------------------------------------- Minimum ESP value: -37.36 kcal/mol Maximum ESP value: 45.79 kcal/mol Mean ESP value: 1.97 kcal/mol Mean positive ESP value: 25.24 kcal/mol Mean negative ESP value: -21.66 kcal/mol Number of positive ESP values: 806 Number of negative ESP values: 794 Variance of positive ESP values: 178.68 (kcal/mol)**2 Variance of negative ESP values: 111.04 (kcal/mol)**2 Total ESP variance: 289.72 (kcal/mol)**2 ESP balance: 0.236 Local polarity: 23.47 kcal/mol Atom Max. ESP Min. ESP -------- -------- -------- O1 -6.74 -37.36 H2 45.79 -19.32 H3 45.75 -19.38 Peak memory usage: 789 Mb end of program elden Time(elden) user: 0.7 user+sys: 0.7 wallclock: 0.8 Total cpu seconds user: 8.974 user+sys: 8.974 Total elapsed time: 27 seconds Job jag_water_opt_B3LYP_6-31Gsspp completed on lava at Wed Apr 5 15:43:58 2017